The uncoordinating phen molecule is approximately parallel to the 1,10-phenanthrolin-1-ium (Hphen) anion [dihedral angle = 3.3 (4)°]. The centroid–centroid distance of 3.801 (5) Å between pyridine rings suggests the existence of π–π stacking. The crystal structure contains an extensive network of classical O—H⋯O and N—H⋯O and weak C—H⋯O hydrogen bonds. C—H⋯π interactions between phen and 4-hydroxybenzoate is also present in the crystal structure. In the crystal, the uncoordinating phen is equally disordered over two sites about an inversion center.In the title compound, C DOI: 10.1107/S1600536810051767/xu5103Isup2.hkl            Structure factors: contains datablocks I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


The dihedral angle between the benzimidazole and benzene rings is 9.57 (1)°. In the crystal, molecules are linked by weak N—H⋯Cl hydrogen bonds into layers parallel to the bc plane. π–π interactions with centroid–centroid distances in the range 3.4452 (8)–3.8074 (8) Å are also observed.In the title benzimidazole mononuclear complex, [ZnCl DOI: 10.1107/S1600536811026572/rz2622Isup2.hkl            Structure factors: contains datablock(s) I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


The NiII ion is coordinated in a distorted square-planar geometry by the tetradentate ligand. The dihedral angle between the two symmetry-related benzene rings is 47.12 (8)°. In the crystal, pairs of symmetry-related O—H⋯O hydrogen bonds form R               2               2(6) ring motifs. In addition, there are weak intermolecular C—H⋯O hydrogen bonds, and π–π stacking interactions with a centroid–centroid distance of 3.4760 (8) Å.In the title compound, [Ni(C DOI: 10.1107/S1600536811054262/lh5396Isup2.hkl            Structure factors: contains datablock(s) I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


The L− ligands link the CdII atoms into a plane parallel to (100), with one ligand being tridentate, coordinating via the N atom and chelating a second Cd atom, and the other being bidentate, bridging two Cd atoms via the N and one O atom.. This two-dimensional network extends into a double-layer network by π–π interactions, with centroid–centroid distances of 3.680 (2) and 3.752 (2) Å. Another type of π–π interaction between pyridine rings [centroid–centroid distance = 3.527 (2) Å] leads to a three-dimensional supramolecular architecture.In the title compound, [Cd(C DOI: 10.1107/S1600536812001031/vn2029Isup2.hklStructure factors: contains datablock(s) I. DOI:  crystallographic information; 3D view; checkCIF reportAdditional supplementary materials:


II atom in the title compound, [Cd(C5H10NS2)2(C10H8N2)], exists in an N2S4 donor set defined by two chelating dithiocarbamate anions as well as a 2,2′-bipyridine ligand. The coordination geometry approximates a trigonal prism. The crystal packing features weak C—H⋯S interactions, leading to linear supramolecular chains along the a axis. The primary connections between these are by π–π stacking interactions [ring centroid distance between centrosymmetrically related pyridyl rings = 3.7455 (10) Å]. Overall, the crystal structure may be described as comprising double layers of molecules that stack along the b axis.The Cd DOI: 10.1107/S1600536811012414/hb5834Isup2.hkl            Structure factors: contains datablocks I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


The calcium ion is six-coordinated and is bonded to all phenoxy O atoms from both zwitterionic saltren molecules. There are strong intramolecular N—H⋯O hydrogen bonds. The cations are linked into chains via weak intermolecular C—H⋯O hydrogen bonds and C—H⋯π and π–π stacking interactions [centroid–centroid distances = 3.306 (3) and 3.415 (3) Å].The title complex, [Ca(C DOI: 10.1107/S1600536810053961/pv2371Isup2.hkl            Structure factors: contains datablocks I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


An intramolecular O—H⋯O hydrogen bond occurs. In the crystal, intermolecular O—H⋯O hydrogen bonds link the molecules into a three-dimensional network. π–π interactions between the imidazole and benzene rings [centroid–centroid distance = 3.9031 (17) Å] consolidate the crystal packing.In the title compound, [Co(C DOI: 10.1107/S1600536811029059/hy2449Isup2.hkl            Structure factors: contains datablock(s) I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


Each PtII ion is four-coordinated in an essentially square-planar environment by four pyridine N atoms derived from the two chelating di-2-pyridylamine (dpa) ligands, and the PtN4 unit is exactly planar. The chelate ring formed by the dpa ligand displays a boat conformation, with dihedral angles between the pyridine rings of 35.9 (2) and 41.0 (2)°. The complex cations, Br− anions and solvent water molecules are linked by O—H⋯Br, N—H⋯Br, C—H⋯O and C—H⋯Br hydrogen bonds, forming a three-dimensional network.The asymmetric unit of the title compound, [Pt(C II and PtII complexes, see: Živković et al. 2]Br2·H2O = 0.029wR(F2) = 0.069S = 1.054109 reflections274 parametersH-atom parameters constrainedmax = 1.43 e Å−3Δρmin = −1.21 e Å−3ΔρSMART  used to solve structure: SHELXS97  global. DOI:  crystallographic information; 3D view; checkCIF reportAdditional supplementary materials:


The CdII ion is coordinated in a disorted square-pyramidal CdBr2N2S environment with one of the Br atoms in the apical site. In the crystal structure, the benzimidazole ring systems are involved in weak intermolecular π–π stacking interactions [centroid–centroid distances = 3.606 (2) and 3.753 (2) Å]. Further stabilization is provided by weak intermolecular C—H⋯O hydrogen bonds. The methyl H atoms of the dimethylformamide solvent molecule are disordered about a mirror plane.In the title compound, [CdBr DOI: 10.1107/S1600536810028448/lh5084Isup2.hkl            Structure factors: contains datablocks I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


II atom in the title compound, [Zn(C2H3O2)2(C14H13N3)], is coordinated by an N2O3 donor set defined by the quinolinyl- and pyrazolyl-N atoms of the chelating heterocyclic ligand, and three carboxylate-O atoms derived from the monodentate and bidentate carboxylate ligands. Distortions from the ideal square-pyramidal coordination geometry relate to the restricted bite angle of the chelating ligands, i.e. O—Zn—O = 59.65 (5) and N—Zn—N = 76.50 (6)°, and the close approach of the non-coordinating carbonyl atom [Zn⋯O = 2.858 (2) Å]. In the crystal, molecules are consolidated into a three-dimensional architecture by C—H⋯O interactionsThe Zn DOI: 10.1107/S1600536812025664/hb6839Isup2.hklStructure factors: contains datablock(s) I. DOI:  crystallographic information; 3D view; checkCIF reportAdditional supplementary materials:


Both Na atoms exhibit a distorted octahedral coordination geometry and are coordinated by five water O atoms and the terminal O atom from a 7-hydroxycoumarin ligand. Four of the water molecules are bridging, whereas the fifth is terminal. Na—O bond distances are in the range 2.288 (2)–2.539 (2) Å. In the chains, extending parallel to [100], adjacent Na atoms are separated by 3.60613 (7) Å. The uncoordinated water molecules and 7-hydroxycoumarin phenolate anions are located between the chains and are hydrogen bonded to the chains.The asymmetric unit of the title compound, {[Na(C HOC), see: Toyama et al. (H2O)3](C9H5O3)·H2O = 0.056                           wR(F                           2) = 0.153                           S = 1.13                           7251 reflections573 parametersH atoms treated by a mixture of independent and constrained refinementmax = 0.32 e Å−3                        Δρmin = −0.31 e Å−3                        Δρ                                 SMART  used to solve structure: SHELXS97 (Sheldrick, 2008SHELXL97 (Sheldrick, 2008SHELXTL (Sheldrick, 2008SHELXTL.Data collection: 10.1107/S160053681002341X/rk2209sup1.cif            Crystal structure: contains datablocks I, global. DOI: 10.1107/S160053681002341X/rk2209Isup2.hkl            Structure factors: contains datablocks I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


The Fe—N bond length is 1.924 (3) Å and the Fe—Cp* centroid distance is 1.722 Å.In the structure of the title compound, [Fe{η DOI: 10.1107/S1600536811021350/hg5040Isup2.hkl            Structure factors: contains datablock(s) I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


The hydroxy group of the hydroxyacetate ligand links with the counter NO3               − anion via a pair of bifurcated O—H⋯O hydrogen bonds. The centroid–centroid distance of 3.5676 (14) Å between benzene rings of parallel phen ligands of adjacent molecules suggests the existence of π–π stacking. Weak intermolecular C—H⋯O hydrogen bonding is also present in the crystal structure.In the title compound, [Cu(C DOI: 10.1107/S1600536811013110/xu5175Isup2.hkl            Structure factors: contains datablocks I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


The NiII atom is located on a twofold rotation axis and is bonded to four N atoms at distances of 2.037 (8) and 2.109 (9) Å, and to two S atoms at a distance of 2.406 (3) Å, leading to a distorted octahedral coordination. The angle between the mean planes of the coordinating moieties of the two symmetry-related tridentate ligands is 83.3 (2)°. In the crystal, complex molecules are linked by weak C—H⋯S hydrogen bonds, π–π interactions between the pyridine rings [centroid–centroid distance = 3.775 (9) Å] and C—H⋯π interactions. The hydrogen-bonding interactions lead to the formation of layers parallel to (010); π–π interactions link these layers into a three-dimensional network.The title compound, [Ni(C DOI: Click here for additional data file.10.1107/S1600536813013032/wm2742Isup2.hklStructure factors: contains datablock(s) I. DOI: Click here for additional data file.10.1107/S1600536813013032/wm2742Isup3.molSupplementary material file. DOI:  crystallographic information; 3D view; checkCIF reportAdditional supplementary materials:


The pyridyl N atom of the pydc2− anion and one pyridyl N atom of bpy occupy the axial positions. O—H⋯O hydrogen bonds involving the ethanol solvent molecule as donor and a carboxylate O atom as acceptor atoms, as well as C—H⋯O hydrogen bonds, together with π–π stacking interactions between adjacent aromatic rings (average centroid–centroid distance = 3.577 Å), seem to be effective in the stabilization of the crystal packing, resulting in the formation of a three-dimensional structure.In the title compound, [V(C O(C10H8N2)]·C2H6O = 0.058                           wR(F                           2) = 0.144                           S = 1.03                           2959 reflections263 parameters18 restraintsH-atom parameters constrainedmax = 0.40 e Å−3                        Δρmin = −0.47 e Å−3                        Δρ                                 X-AREA  used to solve structure: SHELXTL (Sheldrick, 2008SHELXTL; molecular graphics: SHELXTL; software used to prepare material for publication: SHELXTL and PLATON (Spek, 2009Data collection: 10.1107/S1600536811002376/wm2448sup1.cif            Crystal structure: contains datablocks global, I. DOI: 10.1107/S1600536811002376/wm2448Isup2.hkl            Structure factors: contains datablocks I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


The quaternary C atoms of the complexed arene ring are located at the longest distance from the Fe atom, with Fe—C distances of 2.112 (4) and 2.105 (3) Å, which are slightly longer than the average Fe—C distance for this ring (2.083 Å). The Fe ion is located 1.660 (1) and 1.543 (1) Å, respectively, from the cyclopentadienyl and the complexed arene ring.At 296 (2) K, both complexed rings in the iron(II) complex cation of the title salt, [Fe(C DOI: 10.1107/S1600536810033179/si2288Isup2.hkl            Structure factors: contains datablocks I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


The 2-phenylpyridine ligands are not planar, the dihedral angles between the pyridine and benzene rings being 50.1 (2) and 45.7 (2)°. An intermolecular π–π interaction between the six-membered rings is present, the ring centroid–centroid distance being 3.898 (4) Å.In the title complex, [PdI DOI: 10.1107/S1600536811055425/is5038Isup2.hklStructure factors: contains datablock(s) I. DOI:  crystallographic information; 3D view; checkCIF reportAdditional supplementary materials:


The central CuII atom exhibits a distorted square-planar coordination geometry, defined by two O atoms, one N atom from the ligand and one pyridine N atom with Cu—N distances of 1.874 (4) and 1.963 (4) Å, while the Cu—O distances are 1.857 (3) and 1.890 (3) Å. An intramolecular O—H⋯N interaction occurs.The mononuclear title complex, [Cu(C DOI: 10.1107/S1600536810047719/bx2325Isup2.hkl            Structure factors: contains datablocks I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


The CuII atom shows a distorted square-planar geometry. The dihedral angle between the two aromatic rings is 48.16 (13)°. The crystal structure is stabilized by intermolecular O—H⋯O and C—H⋯O hydrogen bonds and intermolecular π–π interactions with centroid–centroid distances in the range 3.485 (2)–3.845 (3) Å.The asymmetric unit of the title compound, [Cu(C DOI: 10.1107/S1600536810053183/jh2247Isup2.hkl            Structure factors: contains datablocks I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


Of the two independent dimethylformamide molecules, one is hydrogen bonded to a single –COOH group, while one links two adjacent –COOH groups via a strong accepted O—H⋯O and a weak donated C(O)—H⋯O hydrogen bond. Two of these last molecules and the two –COOH groups form a centrosymmetric hydrogen-bonded ring in which the CH=O and the –COOH groups by disorder adopt two alternate orientations in a 0.44:0.56 ratio. These hydrogen bonds link the CuII complex molecules and the dimethylformamide solvent molecules into infinite chains along [-111]. Slipped π–π stacking interactions between two centrosymmetric pyridine rings (centroid–centroid distance = 3.63 Å) contribute to the coherence of the structure along [0-11].In the title compound, [Cu DOI: Click here for additional data file.10.1107/S1600536812051422/qk2049Isup2.hklStructure factors: contains datablock(s) I. DOI:  crystallographic information; 3D view; checkCIF reportAdditional supplementary materials:


Four water O atoms in the equatorial plane around the NiII ion [Ni—O = 2.052 (2) and 2.079 (2) Å] form a slightly distorted square-planar arrangement, which is completed up to a distorted octahedron by the two N atoms [Ni—N = 2.075 (3) Å] from two isonicotinamide ligands. In the anion, the carboxylate group is twisted from the attached benzene ring by 8.8 (3)°. In the crystal, a three-dimensional hydrogen-bonding network, formed by classical O—H⋯O and N—H⋯O hydrogen bonds, consolidates the crystal packing, which also exhibits π–π interactions between the benzene and pyridine rings, with centroid–centroid distances of 3.455 (2) and 3.621 (2) Å, respectively.The asymmetric unit of the title compound, [Ni(C DOI: 10.1107/S1600536812002218/cv5237Isup2.hklStructure factors: contains datablock(s) I. DOI:  crystallographic information; 3D view; checkCIF reportAdditional supplementary materials:


Neighbouring units interact through π–π interactions [centroid–centroid distances = 3.380 (3) and 3.283 (4) Å]. Finally, three types of O—H⋯O hydrogen bonds exist between coordinated dissociative water molecules and hybridization water molecules and carboxylate O atoms, resulting in a two-dimensional network parallel to (010).In the title compound, [Cd(C DOI: 10.1107/S1600536810045551/nk2061Isup2.hkl            Structure factors: contains datablocks I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


The coordination environments around the MoVI atoms are distorted octahedral, defined by two oxide ligands and an N2O2 donor set of the tetradentate Schiff base in each molecule. The dihedral angles between the benzene rings in the molecules are 76.2 (3) and 77.7 (3)°. An interesting feature of the crystal structure is the presence of Br⋯Br contacts , which are shorter than the sum of the van der Waals radius of Br atoms (3.70 Å). The crystal structure is further stabilized by intermolcular C—H⋯Br and C—H⋯π interactions. The crystal under investigation was twinned by nonmerohedry in a 0.053 (1):0.947 (1) ratio.The asymmetric unit of the title compound, [Mo(C O2] = 0.048wR(F2) = 0.101S = 1.0111292 reflections546 parametersH-atom parameters constrainedmax = 1.28 e Å−3Δρmin = −1.11 e Å−3ΔρAPEX2  used to solve structure: SHELXTL  global, I. DOI: 10.1107/S1600536812039785/wm2668Isup2.hklStructure factors: contains datablock(s) I. DOI:  crystallographic information; 3D view; checkCIF reportAdditional supplementary materials:


The internal cohesion of the molecule is enhanced by an intramolecular O—H⋯O hydrogen bond. Intermolecular O—H⋯O and C—H⋯O hydrogen bonds and π–π contacts [centroid–centroid distance = 3.6549 (2) Å] define two-dimensional networks parallel to (001), which are further connected by weaker C—H⋯O interactions into a weakly connected three-dimensional supramolecular framework.In the centrosymmetric title compound, [Cd(C DOI: 10.1107/S1600536812033739/bg2473Isup2.hklStructure factors: contains datablock(s) I. DOI:  crystallographic information; 3D view; checkCIF reportAdditional supplementary materials:


In the crystal, intermolecular O—H⋯O, N—H⋯O and weak C—H⋯O hydrogen bonds, as well as π–π stacking interactions between the pyridine rings of the pydc ligands [centroid–centroid distance = 3.4714 (14) Å] are present. C=O⋯π interactions between the carbonyl groups and pyridine rings [O⋯centroid distances = 3.150 (2) and 3.2233 (19) Å] are also observed.In the title compound, (C DOI: 10.1107/S1600536811024378/hy2413Isup2.hkl            Structure factors: contains datablock(s) I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


The crystal structure is stabilized by N—H⋯O, C—H⋯O and C—H⋯Cl hydrogen bonds and π–π stacking interactions [centroid–centroid distance = 3.5469 (16) Å] between the pyridyl and benzene rings. The shortest Ag⋯Ag distance is 3.2574 (5) Å.In the title compound, [Ag(C DOI: 10.1107/S1600536810025511/zl2286Isup2.hkl            Structure factors: contains datablocks I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


They are inclined to one another at an angle of 1.95 (2)° and lie 3.309 (2)Å away from each other. The ethylidenethiocarbonohydrazide fragment is planar, with an r.m.s. deviation of 0.0347 (2) Å from the mean plane of its eight non-H atoms, and makes dihedral angles of 21.78 (1) and 19.97 (1)° with respect to the two Cp rings. The molecule adopts a trans geometry about the C=N double bond. In the crystal, N—H⋯(N/S) and C—H⋯S interactions stack the molecules in an inverse fashion along the b axis.In the title compound, [Fe(C DOI: Click here for additional data file.10.1107/S1600536812044078/sj5273Isup2.hklStructure factors: contains datablock(s) I. DOI:  crystallographic information; 3D view; checkCIF reportAdditional supplementary materials:


In each molecule, the SnIV atom is coordinated by O, N and S atoms from a thiosemicarbazonato ligand and two C atoms from phenyl rings in a distorted trigonal–bipyramidal geometry. Weak intermolecular N—H⋯O and N—H⋯S hydrogen bonds link four molecules into a centrosymmetric tetramer. The crystal packing exhibits short intermolecular S⋯S contacts of 3.335 (3) Å.The asymmetric unit of the title compound, [Sn(C DOI: 10.1107/S1600536810054024/cv5008Isup2.hkl            Structure factors: contains datablocks I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


The Cu atoms are bridged by two O atoms of the monodentate phenylacetate groups [Cu—O = 1.9808 (14) and 2.3668 (14) Å]. The longer of the two bridging Cu—O bonds takes the apical position of the distorted square-pyramidal environment of the Cu atom, which is completed by two N atoms of the chelate 2,2′-bipyridine ligand [Cu—N = 2.0107 (17) and 2.0234 (16) Å]. The molecules are assembled into stacks along [100] through π–π interactions with interplanar distances of 3.630 (4) and 3.407 (3) Å; the resulting stacks are further connected into a three-dimensional supramolecular architecture by O—H⋯O and C—H⋯O hydrogen-bonding interactions.The molecule of the binuclear title complex, [Cu DOI: 10.1107/S1600536811035483/ya2144Isup2.hkl            Structure factors: contains datablock(s) I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


The Cu(4-methylpyridine)4 units are, in turn, connected with each other via bridging sulfate anions, leading to the formation of infinite [Cu{H3C(C5H4N)}4SO4]n zigzag chains along [001]. The completed coordination spheres of the Cu2+ ions are slightly distorted octahedral. The axial Cu—O bonds are elongated [average length = 2.42 (4) Å] compared to the equatorial Cu—N bonds [average length = 2.043 (2) Å]. The interstitial space between the chains is filled with uncoordinated water molecules that consolidate the structure through O—H⋯O hydrogen bonding. One of the five crystallographically independent solvent water molecules is partially occupied with an occupancy factor of 0.396 (4). Due to hydrogen bonding between symmetry-equivalent water molecules across inversion centers, several of the water H atoms are disordered in 1:1 ratios over mutually exclusive positions. The crystal under investigation was found to be non-merohedrally twinned in a 0.789 (1):0.211 (1) ratio by a 180° rotation around the reciprocal b axis.The structure of the title compound, {[Cu(SO DOI: 10.1107/S1600536811006325/wm2458Isup2.hkl            Structure factors: contains datablocks I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


The Cd—S and Cd—O bond lengths around the Cd atoms in the bis(thiourea) cations are in the ranges 2.580 (4)–2.599 (4) and 2.323 (8)–2.421 (9) Å, respectively, and the S atoms are in a cis orientation. In the tris(thiourea) cations, the corresponding bond lengths around the Cd atoms are slightly longer and are in the ranges 2.559 (4)–2.706 (3) and 2.303 (7)–2.480 (10) Å, respectively, and the S atoms are in a fac disposition. The crystal structure features numerous N—H⋯O, N—H⋯N, O—H⋯O and O—H⋯N hydrogen bonds. Two O atoms of a sulfate anion were found to be disordered over two orientations in a 0.620 (9):0.380 (9) ratio. The crystal studied was a racemic twin with BASF = 0.17 (5)The title compound, [Cd(CH DOI: 10.1107/S1600536812026682/hb6807Isup2.hklStructure factors: contains datablock(s) I. DOI:  crystallographic information; 3D view; checkCIF reportAdditional supplementary materials:


The [ZnCl4]2− anions have a distorted tetrahedral geometry. Weak intermolecular π–π stacking interactions exist between neighbouring aromatic rings of the cations with a centroid–centroid distance of 3.712 (7) Å.The asymmetric unit of the title compound, (C DOI: 10.1107/S1600536811005691/cv5049Isup2.hkl            Structure factors: contains datablocks I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


The Ni—O bond lengths range from 2.004 (2) to 2.106 (2) Å, while the Ni—N bond lengths are 2.038 (2) and 2.0465 (19) Å. The cis bond angles range from 78.64 (8) to 97.30 (8)°, with the former being due to the small bite of the aminoalcohol ligand, while the trans bond angles range from 167.86 (8) to 171.23 (8)°. One of the alcohol H atoms forms a hydrogen bond with the dimethylformamide (DMF) solvent molecule, while the other links molecules into chains along the b axis through intermolecular O—H⋯O hydrogen bonds. There are bifurcated C—H⋯O interactions involving one of the nitro groups between parallel stacks of molecules in the b-axis direction.In the title compound, [Ni(C DOI: 10.1107/S1600536811031229/jj2096Isup2.hkl            Structure factors: contains datablock(s) I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


O—H⋯O hydrogen bonds connect adjacent complex molecules into dimers. C—H⋯N hydrogen bonds and π–π interactions between the benzene rings [centroid–centroid distances = 3.700 (2) and 3.845 (2) Å] are also present.In the title complex, [Co(C DOI: 10.1107/S1600536811029461/hy2451Isup2.hkl            Structure factors: contains datablock(s) I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


The RuII atom has a distorted octahedral geometry due to the restricted bite angle [157.7 (3)°] of the two mer-arranged N,N′,N′′-tridendate ligands, viz. 2,2′:6′,2′′-terpyridine (tpy) and 4′-ethynyl-2,2′:6′,2′′-terpyridine (tpy′), which are essentially perpendicular to each other, with a dihedral angle of 87.75 (12)° between their terpyridyl planes. The rod-like acetylene group lies in the same plane as its adjacent terpyridyl moiety, with a maximum deviation of only 0.071 (11) Å from coplanarity with the pyridine rings. The mean Ru—N bond length involving the outer N atoms trans to each other is 2.069 (6) Å at tpy and 2.070 (6) Å at tpy′. The Ru—N bond length involving the central N atom is 1.964 (6) Å at tpy and 1.967 (6) Å at tpy′. Two of the three counter anions were refined as half-occupied.The title heteroleptic  II–terpyridine complex containing the {Ru(tpy–C C)} fragment, see: Ruben et al. (C17H11N3)](PF6)2·2C2H3N = 0.084wR(F2) = 0.228S = 1.257496 reflections596 parametersH-atom parameters constrainedmax = 1.75 e Å−3Δρmin = −0.94 e Å−3ΔρAPEX2  used to solve structure: SHELXS97  I, global. DOI: Click here for additional data file.10.1107/S1600536812051227/sj5287Isup2.hklStructure factors: contains datablock(s) I. DOI:  crystallographic information; 3D view; checkCIF reportAdditional supplementary materials:


The compound exhibits a three-dimensional supramolecular structure composed of the complex molecules and lattice water molecules, which are linked together by intermolecular O—H⋯O hydrogen bonds and partly overlapping π–π interactions between the pyridine and benzene rings [centroid–centroid distances = 3.922 (2) and 3.921 (2) Å]. One of the lattice water molecules is disordered over two positions in an occupancy ratio of 0.521 (6):0.479 (6).In the title compound, [Ni(C DOI: 10.1107/S1600536811032090/hy2454Isup2.hkl            Structure factors: contains datablock(s) I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


The dihedral angle between the pyridine rings is 6.3 (2)°. The N—C—C—N torsion angle is 177.5 (2)°. In the dianion, the CrVI ions are in a slightly distorted tetrahedral coordination environment and the bond angles at the independent CrVI ions are in the ranges 105.93 (10)–110.60 (11) and 107.35 (11)–111.07 (12)°. The Cr—O—Cr angle is 127.96 (12)°. The crystal used was an inversion twin with refined components of 0.510 (19) and 0.490 (19).In the cation of the title salt, (C DOI: 10.1107/S1600536812005430/lh5410Isup2.hklStructure factors: contains datablock(s) I. DOI:  crystallographic information; 3D view; checkCIF reportAdditional supplementary materials:


The CuII atom is five-coordinated in a distorted square-pyramidal environment by two phenolate O atoms and two imine N atoms of the tetradentate Schiff base anion in the basal plane and one water molecule in the apical position. Because of symmetry, the pyridine N atom and the corresponding C atom at the 4-position of the pyridine ring are disordered. The crystal packing can be described as being composed of alternating layers stacked along [001]. Intramolecular C—H⋯N and intermolecular C—H⋯O and O—H⋯O hydrogen-bonding interactions, as well as C—H⋯π and π–π stacking interactions [shortest centroid–centroid distance = 3.799 (8) Å and interplanar distance = 3.469 (2) Å] are observed.Molecules of the title compound, [Cu(C DOI: 10.1107/S1600536812031273/wm2656Isup2.hklStructure factors: contains datablock(s) I. DOI:  crystallographic information; 3D view; checkCIF reportAdditional supplementary materials:


The two pyridine rings coordinating to the AgI atom are almost perpendicular to each other [dihedral angle = 87.73 (10)°]. Intermolecular Ag⋯O interactions [3.149 (3) and 2.686 (3) Å], N—H⋯O and C—H⋯O hydrogen bonds and C—H⋯π interactions between the cyclic dimers and the anions or the solvent molecules lead to the formation of a three-dimensional supramolecular network.In the binuclear title compound, [Ag I coordination polymers with symmetrical dipyridyl ligands, see: Lee et al. 2](ClO4)2·2C2H6OS = 0.033wR(F2) = 0.086S = 1.023367 reflections217 parametersH-atom parameters constrainedmax = 0.61 e Å−3Δρmin = −0.65 e Å−3ΔρSMART  used to solve structure: SHELXS97  I, New_Global_Publ_Block. DOI: 10.1107/S1600536813026585/sj5353Isup2.hklStructure factors: contains datablock(s) I. DOI:  crystallographic information; 3D view; checkCIF reportAdditional supplementary materials:


In the anion, the two pyridine rings are inclined to one another by 87.75 (13)°. Two types of robust O—H⋯O hydrogen bond synthons, viz. R               2               2(16) and R               6               6(42), link the anions to form a two-dimensional network parallel to the bc plane. Furthermore, O—H⋯O, N—H⋯O, N—H⋯N and weak C—H⋯O hydrogen bonds connect the two dimensional networks, forming a three-dimensional structure. In the crystal, there are also C—H⋯π and π–π interactions [centroid–centroid distances of 3.5554 (18) and 3.7681 (18) Å], and C=O⋯π interactions [O⋯centroid distance = 3.117 (2) Å] present. One of the three crystal water molecules shows an occupancy of 0.35.In the title compound, (C DOI: 10.1107/S1600536811052445/lh5386Isup2.hkl            Structure factors: contains datablock(s) I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


The CoII ion is six coordinate, with distorted octahedral geometry, ligated by two N atoms and two O atoms from a 2,2′-bis(5-carboxy-1H-imidazole-4-carboxylate) dianion, one N atom from a pyridine molecule and one coordinating water molecule. The Co—O bond lengths range from 2.076 (2) to 2.1441 (15) Å, while the Co—N bond lengths are 2.138 (3) and 2.1515 (17) Å. A two-dimensional network of N—H⋯O and O—H⋯N hydrogen bonds stabilizes the crystal packing. There are π–π interactions between the bipyridine and imidazole rings [centroid–centroid distance = 3.7694 (4) Å]. The propane-1,3-diyl group is disordered over two conformations, with refined occupancies of 0.755 (8) and 0.245 (8).In the title compound, [Co(C DOI: 10.1107/S1600536812029856/pk2422Isup2.hklStructure factors: contains datablock(s) I. DOI:  crystallographic information; 3D view; checkCIF reportAdditional supplementary materials:


The CoII ion is situated on an inversion centre and is coordinated by two O and two N atoms of two symmetry-related 1,4-pyrazine-2,3-dicarboxylate ligands and two water molecules and has a disorted octahedral coordination environment. The asymmetric unit also contains four water molecules. In the crystal, extensive intermolecular classical N—H⋯O, O—H⋯O and O—H⋯N hydrogen bonds and π–π stacking interactions [centroid–centroid distance = 3.490 (1) Å] connect the various components, forming a three-dimensional network.The title compound, (C DOI: 10.1107/S1600536811001127/bt5444Isup2.hkl            Structure factors: contains datablocks I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


The Fe atom is slightly closer to the substituted cyclopentadienyl ring, with an Fe⋯centroid distance of 1.639 (2) Å, compared with 1.645 (2) Å for the unsubstituted ring. The C=N double bond is essentially coplanar with the substituted cyclopentadienyl ring with a deviation of 10.3 (1)°. The angle formed by the C=N double bond and the naphthalene ring system is 47.1 (1)°. The C—N=C—C torsion angle is 177.32 (5)°.In the title molecule, [Fe(C DOI: 10.1107/S1600536808026330/lh2673Isup2.hkl            Structure factors: contains datablock(s) I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


II atom in the title compound, [ZnCl2(C14H13N3)], is coordinated by a Cl2N2 donor set defined by quinoline and pyrazole N atoms of the chelating ligand and two Cl atoms. Distortions from the ideal tetrahedral geometry relate to the restricted bite angle of the chelating ligand [N—Zn—N = 78.54 (12)°]. In the crystal, molecules are connected into a three-dimensional structure by C—H⋯Cl interactions, involving both Cl atoms, and π–π interactions that occur between the pyrazole ring and each of the pyridine and benzene rings of the quinoline residue [intercentroid distances = 3.655 (2) and 3.676 (2) Å].The Zn DOI: 10.1107/S1600536812014390/hg5206Isup2.hklStructure factors: contains datablock(s) I. DOI:  crystallographic information; 3D view; checkCIF reportAdditional supplementary materials:


The dihedral angles between the imidazole and triazole rings in the cations are 44.7 (3) and 89.4 (3)°. The BiIII ion is coordinated by six chloride ligands in a slightly distorted octahedral geometry. In each cation, an intramolecular N—H⋯S hydrogen bond is observed. In the crystal, N—H⋯Cl, N—H⋯S, N—H⋯O, O—H⋯Cl, O—H⋯S and O—H⋯O hydrogen bonds connect the components into a three-dimensional network. In addtion, π–π stacking interactions between inversion-related triazole rings are observed, with a centroid–centroid distance of 3.322 (3) ÅThe asymmetric unit of the title hydrated salt, (C DOI: 10.1107/S1600536813016449/lh5614Isup2.hklStructure factors: contains datablock(s) I. DOI:  crystallographic information; 3D view; checkCIF reportAdditional supplementary materials:


The dihedral angle between the mean planes of the coordination rings is 9.15 (12)° while the dihedral angle between the mean planes of the two aromatic rings is 3.48 (16)°. In the crystal, pairs of intermolecular C—H⋯O hydrogen bonds link neighboring molecules into a chain along the a axis. The crystal structure is further stabilized by π–π interactions [centroid–centroid distance = 3.883 (2) Å].In the title compound, [Ni(C DOI: 10.1107/S1600536811022732/kj2181Isup2.hkl            Structure factors: contains datablock(s) I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


In each molecule, the metal atom is coordinated by an N,N′,N′′-tridenate Schiff base and two Cl atoms in a distorted square-pyramidal geometry. The two molecules differ little in their geometry, but more in their intermolecular interactions. In the crystal, adjacent molecules are connected via C—H⋯Cl interactions into a three-dimensional supramolecular structure. The network is supplemented by π–π interactions formed between the aromatic rings of pairs of the symmetry-related molecules [centroid–centroid distances = 3.6255 (10) and 3.7073 (10) Å]. The crystal lattice contains void spaces with a size of 52 Å3.The asymmetric unit of the title compound, [ZnCl For the al. 1999; Sun ] = 0.021                           wR(F                           2) = 0.052                           S = 1.04                           6294 reflections313 parametersH-atom parameters constrainedmax = 0.36 e Å−3                        Δρmin = −0.28 e Å−3                        Δρ                                 APEX2  used to solve structure: SHELXS97  I, global. DOI: 10.1107/S1600536811025669/om2444Isup2.hkl            Structure factors: contains datablock(s) I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


The Cu—O distances involving the four O atoms in the square plane are in the range 1.9501 (11)–1.9677 (11) Å, with the Cu atom lying nearly in the plane [deviation = 0.0726 (2) Å]. The axial O atom occupies the peak position with a Cu—O distance of 2.885 (12) Å, which is significantly longer than the rest of the Cu—O distances. Each 1,8-nap ligand acts as bridge, linking two CuII atoms into a dinuclear structure. Intermolecular O—H⋯O and C—H⋯O hydrogen-bonding interactions consolidate the structure.In the centrosymmetric dinuclear title complex, [Cu DOI: 10.1107/S1600536810028497/pv2300Isup2.hkl            Structure factors: contains datablocks I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


Both macrocycles exhibit a planar conformation with average deviation from the least-squares-plane of the 24 macrocycle atoms of Δ24 = 0.043 Å for the first molecule and 0.026 Å for the molecule located on an inversion center. The average Ni—N bond lengths are 1.955 (2) and 1.956 (2) Å in the two molecules. The molecules form π–π dimers of intermediary strength with a mean plane separation of 3.36 (2) Å.The title compound, [Ni(C DOI: 10.1107/S1600536812035726/rn2107Isup2.hklStructure factors: contains datablock(s) I. DOI:  crystallographic information; 3D view; checkCIF reportAdditional supplementary materials:


The MnII ion and two coordinated water molecules lie on a twofold rotation axis. The water molecules are involved in O—H⋯N and O—H⋯O hydrogen bonds with the triazole N atoms and carboxylate O atoms, yielding a three-dimensional supramolecular network. π–π interactions between the benzene rings [centroid–centroid distance = 3.836 (9) Å] are observed.In the title compound, [Mn(C DOI: 10.1107/S1600536811025335/hy2445Isup2.hkl            Structure factors: contains datablock(s) I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


In the crystal, intermolecular N—H⋯Cl and C—H⋯Cl hydrogen bonds and π–π contacts between the pyridine rings [centroid–centroid distance = 3.5419 (19) Å] result in the formation of a supramolecular structure.In the anion of the title compound, (C DOI: 10.1107/S160053681202853X/hy2560Isup2.hklStructure factors: contains datablock(s) I. DOI:  crystallographic information; 3D view; checkCIF reportAdditional supplementary materials:


For example, the torsion angles N—C—C—C involving the N-benzyl moieties are 57.3 (7) and 11.6 (8)° in one molecule and 76.5 (7) and 97.4 (7)° in the other. In each molecule, the P atom exhibits a distorted tetrahedral conformation [the bond angles at P are in the ranges 104.7 (2)–115.2 (2) and 105.1 (2)–115.1 (2)° in the two molecules], and the phosphoryl group and the N—H group adopt an anti orientation with respect to one another. In the crystal, molecules are linked via N—H⋯O(P) hydrogen bonds, forming a chain parallel to the a axis.The asymmetric unit of the title compound, C DOI: 10.1107/S1600536811046046/nc2247Isup2.hkl            Structure factors: contains datablock(s) I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


The crystal packing is stabilized by O—H⋯O hydrogen bonds and π–π stacking interactions between the aromatic rings of pyridine-2,5-dicarboxylate with centroid–centroid distances of 3.6166 (13) Å.In the polymeric title compound, [Ca(C DOI: 10.1107/S1600536810054334/bt5441Isup2.hkl            Structure factors: contains datablocks I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


The porphyrin N atoms occupy the equatorial positions while the axial positions are occupied by the O atoms of the methanesulfonate anions. The phenyl rings make dihedral angles of 77.02 (13) and 87.89 (14)° with the porphyrin ring. Of the three solvent chloroform molecules, one is disordered over a twofold rotation axis. In the crystal a three-dimensional assembly is accomplished via C—H⋯O hydrogen bonds between the H atoms of the phenyl groups in the porphyrin ring and the O atoms of the methanesulfonate ligands.In the crystal structure of the title compound, [Sn(C For the al. 2004, 2009 ▶.44H28N4)(CH3O3S)2]·3CHCl3 = 0.033wR(F2) = 0.088S = 1.045192 reflections331 parametersH-atom parameters constrainedmax = 0.91 e Å−3Δρmin = −0.86 e Å−3ΔρAPEX2  used to solve structure: SHELXS97  I, global. DOI: 10.1107/S1600536812015875/wm2606Isup2.hklStructure factors: contains datablock(s) I. DOI:  crystallographic information; 3D view; checkCIF reportAdditional supplementary materials:


The dihedral angle between the phenyl ring and the metal-bound pyridine ring is 50.3 (4)° for each 2-phenylpyridine ligand. This arranges the phenyl ring from one ligand in the complex above the pyridine ring of the other resulting in an intramolecular π–π interaction, with a centroid–centroid distance of 3.6796 (17) Å. Weak C—H⋯Cl hydrogen bonds stabilize the crystal packing, linking molecules into chains along the c axis.In the title compound, [ZnCl DOI: 10.1107/S1600536812010616/sj5207Isup2.hklStructure factors: contains datablock(s) I. DOI:  crystallographic information; 3D view; checkCIF reportAdditional supplementary materials:


III atom of the title compound, [Ir(C11H8N)2Cl(CH3CN)], displays a distorted octahedral coordination. The pyridyl groups are in trans positions [N—Ir—N = 173.07 (10)°], while the phenyl groups are trans with respect to the acetonitrile and chloride groups [C—Ir—N = 178.13 (11) and C—Ir—Cl = 176.22 (9)°]. The pyridylphenyl groups only show a small deviation from planarity, with the dihedral angle between the planes of the two six-membered rings in each pyridylphenyl group being 5.6 (2) and 5.8 (1)°. The crystal packing shows intermolecular C—H⋯Cl, C—H⋯π(acetonitrile) and C—H⋯π(pyridylphenyl) contacts.The Ir DOI: 10.1107/S1600536811049373/tk5023Isup2.hkl            Structure factors: contains datablock(s) I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


The Mn—O distances range from 2.151 (2) to 2.5093 (19) Å, while the Mn—N distances are 2.226 (2) and 2.248 (2) Å. Each 5-ferrocenylbenzene-1,5-dicarboxylate anion links to two MnII ions, resulting in a chain along the b axis. A three-dimensional network of N—H⋯O and O—H⋯O hydrogen bonds helps to stabilize the crystal packing.In the title coordination polymer, {[FeMn(C DOI: 10.1107/S1600536811022781/fj2428Isup2.hkl            Structure factors: contains datablock(s) I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


In the crystal structure, the molecules are linked via weak intermolecular C—H⋯O hydrogen bonds [3.334 (5) Å] and there are also short inversion-related intermolecular Br⋯Br contacts [3.4263 (6) Å]In the title complex, [Co(C DOI: 10.1107/S1600536810032162/zs2053Isup2.hkl            Structure factors: contains datablocks I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


The NiII ion is situated on an inversion centre. The Ni—N distances range from 2.0589 (19) to 2.0757 (19) Å, intra-ligand N—Ni—N angles range from 84.50 (8) to 85.15 (8)°, and adjacent inter-ligand N—Ni—N angles range between 94.85 (8) and 95.50 (8)°. In the crystal, O—H⋯O hydrogen bonds between methanol solvent molecules and trifluoromethanesulfonate anions are observed.In the title salt, [Ni(C DOI: 10.1107/S1600536813024653/lh5647Isup2.hklStructure factors: contains datablock(s) I. DOI:  crystallographic information; 3D view; checkCIF reportAdditional supplementary materials:


The EuIII ion is coordinated by nine O atoms from two H2bdc ligands, two sulfate anions and three water molecules, displaying a bicapped trigonal prismatic geometry. The carboxylate groups of the H2bdc ligands and the sulfate anions link the EuIII ions, forming a chain along [010]. These chains are further connected by N—H⋯O and O—H⋯O hydrogen bonds and π–π interactions between the imidazole and benzene rings  into a three-dimensional supramolecular network.In the title coordination polymer,  H-benzimidazole-5,6-dicarboxylate complexes, see: Wang et al. 2(SO4)2(H2O)6]·6H2O = 0.036                           wR(F                           2) = 0.097                           S = 1.02                           2841 reflections248 parametersH atoms treated by a mixture of independent and constrained refinementmax = 1.82 e Å−3                        Δρmin = −2.51 e Å−3                        Δρ                                 APEX2  used to solve structure: SHELXS97  global. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


The angles around the CuII atom vary between 85.32 (6) and 94.68 (6)°. The Cu—O bond distances between the CuII atom and the O atoms vary between 1.9424 (14) and 2.3229 (15) Å. The layers interdigitate via face-to-face aromatic interactions [3.6490 (8) Å] between coumarin moieties such that the interlayer separation is 10.460 (2) Å, i.e. the length of the c axis. O—H⋯O hydrogen bonds between the H atoms of coordinated water molecules and the O atoms of carboxylate groups link the complex molecules into layers parallel to the ab plane.In the title compound, [Cu(C DOI: 10.1107/S1600536811018708/zk2008Isup2.hkl            Structure factors: contains datablocks I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


In the crystal structure, intermolecular C—H⋯π interactions and short intermolecular I⋯O contacts [3.142 (2) Å] are observed.In the title compound, C DOI: 10.1107/S1600536810033581/nc2194Isup2.hkl            Structure factors: contains datablocks I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


The average Ru—C distance to the pentamethylcyclopentadienyl (Cp*) group is 2.19 (3) Å, and 2.21 (1) Å to the ortho, meta and para C atoms of the arene ring. The Ru—Cipso bond length of 2.272 (3) Å is significantly longer, reflecting movement of the Ru atom away from the C atoms with electronegative substituents attached. The amide H atom in the cation forms an intermolecular N—H⋯O hydrogen bond with the carbonyl O atom of the acetone solvent molecule. A C—H⋯O interaction also occurs.The title complex, [Ru(C DOI: 10.1107/S1600536811031655/ng5208Isup2.hkl            Structure factors: contains datablock(s) I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


Weak intermolecular C—H⋯O and C—H⋯N hydrogen bonds result in a supramolecular layer parallel to (101). These layers are connected by π–π interactions between the benzene rings [centroid–centroid distance = 3.891 (2) Å].In the title complex, [Cu(NO DOI: 10.1107/S160053681103529X/hy2463Isup2.hkl            Structure factors: contains datablock(s) I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


The dihedral angle between the substituted benzene rings is 29.95 (16)°. In the crystal, molecules are linked along the b axis, forming individual dimers through C—H⋯O interactions. The crystal structure is further stabilized by intermolecular π–π interactions [centroid–centroid distance = 3.6131 (17) Å].In the title Schiff base complex, [Cu(C DOI: 10.1107/S160053681200195X/hp2025Isup2.hklStructure factors: contains datablock(s) I. DOI:  crystallographic information; 3D view; checkCIF reportAdditional supplementary materials:


The geometry around the ZnII atoms is distorted trigonal–bipyramidal, supported by the N2O2 donor atoms of the tetradentate Schiff base and a coordinating water molecule. The dihedral angles between the benzene rings in the two molecules are 34.10 (15) Å and 30.61 (15) Å. In the crystal, neighbouring independent molecules are linked by pairs of O—H⋯O hydrogen bonds, forming dimers with R22(6) ring motifs, and by O—H⋯Cl hydrogen bonds. There are short Cl⋯Cl  contacts present, and molecules are also linked by C—H⋯O and π–π [centroid–centroid distance = 3.671 (2) Å] interactions.The asymmetric unit of the title compound, [Zn(C DOI: 10.1107/S1600536812025986/su2451Isup2.hklStructure factors: contains datablock(s) I. DOI:  crystallographic information; 3D view; checkCIF reportAdditional supplementary materials:


Two PbII atoms are bridged by the Hbtc ligands, forming a discrete centrosymmetric dinuclear complex. Intermolecular N—H⋯O and O—H⋯O hydrogen bonds and π–π interactions between the pyridine and imidazole rings, and between the pyridyl rings of the L ligands [centroid–centroid distances = 3.600 (6) and 3.732 (6) Å] lead to a three-dimensional supramolecular structure.In the title compound, [Pb DOI: 10.1107/S1600536810045812/hy2360Isup2.hkl            Structure factors: contains datablocks I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


II atom in the title salt, [Cu(C10H24N4)(H2O)2][CH3(CH2)8CO2]2·2H2O, is chelated by the four N atoms of the 1,4,8,11-tetraazacyclotetradecane (cyclam) ligand and is coordinated by two water molecules in a Jahn–Teller-type tetragonally distorted octahedral geometry. The CuII atom lies on a center of inversion. The cations, anions and uncoordinated water molecules are linked by N—H⋯O and O—H⋯O hydrogen bonds, forming a layer structure parallel to (001).The Cu DOI: 10.1107/S1600536810025699/bt5286Isup2.hkl            Structure factors: contains datablocks I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


I atom in the title compund, [Cu(C7H2Br3O2)(C19H17P)2], is located on a twofold rotation axis; the 3,5,7-tribromotropolonate anion coordinates as a bidentate ligand with a bite angle of 76.42 (9)°. An intramolecular C—H⋯O interaction occurs. Within the crystal, extensive weak C—H⋯π interactions contribute to the herringbone pattern observed in the packing of the molecules.The Cu DOI: Click here for additional data file.10.1107/S1600536812042286/ng5299Isup2.hklStructure factors: contains datablock(s) I. DOI:  crystallographic information; 3D view; checkCIF reportAdditional supplementary materials:


The coordination sphere about the Na atom in each complex unit comprises five bonds to O atoms of the crown ether [Na—O = 2.390 (7)–2.466 (6) Å] and one to a thiosulfate O atom [Na—O = 2.305 (4) and 2.447 (3) Å].In the title complex, [Na(C DOI: 10.1107/S1600536811022252/zs2116Isup2.hkl            Structure factors: contains datablock(s) I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials: interactive version of Fig. 1            Enhanced figure:


In the crystal, O—H⋯Cl and N—H⋯Cl hydrogen bonds link the complex molecules into a layer parallel to (100). π–π interactions between the thiazole rings are observed [centroid–centroid distance = 3.749 (3) Å].In the title complex, [CuCl DOI: 10.1107/S1600536812013037/hy2524Isup2.hklStructure factors: contains datablock(s) I. DOI:  crystallographic information; 3D view; checkCIF reportAdditional supplementary materials:


The dihedral angles between the central benzene ring and the two outer rings are 4.79 (15) and 7.54 (15)°. In the crystal, molecules are connected through intermolecular C—H⋯O hydrogen bond, resulting in chains extending along the c axis. The crystal structure is further stabilized by intermolecular π–π interactions, with centroid–centroid distances in the range 3.3760 (15)–3.7196 (17) Å.In the title Schiff base complex, [Ni(C DOI: 10.1107/S1600536810051834/pv2367Isup2.hkl            Structure factors: contains datablocks I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


The chelate ring including the CuII atom is essentially planar, with a maximum deviation of 0.0181 (17) Å for one of the coordinated N atoms. This plane forms a dihedral angle of 30.75 (6)° with the CuCl2 plane. In the crystal, each pair of adjacent molecules is linked into a centrosymmetric dimer by N—H⋯Cl hydrogen bonds. The crystal structure is stabilized by intermolecular C—H⋯N and C—H⋯Cl hydrogen bonds and weak slipped π–π stacking interactions between symmetry-related molecules, with an interplanar separation of 3.439 (19) Å and a centroid–centroid distance of 3.581 (19) Å.In the title complex, [CuCl DOI: 10.1107/S1600536811004375/fj2386Isup2.hkl            Structure factors: contains datablocks I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


The crystal structure is stabilized by π–π stacking interactions [shortest centroid–centroid distance = 3.5537 (18) Å].In the title complex, [Cd(NO DOI: 10.1107/S160053681002550X/tk2681Isup2.hkl            Structure factors: contains datablocks I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


Besides two pyridine-2,5-dicarboxylate anions, one bidentate 2,2′-bipyridine and one water molecule coordinate to the Co cation, completing a distorted octahedral coordination geometry. Within the dinuclear molecule, π–π stacking occurs between parallel pyridine rings with centroid–centroid distances of 3.802 (2) Å. The crystal structure contains extensive O—H⋯O and weak C—H⋯O hydrogen bonds and C—H⋯π interactions.In the centrosymmetric title compound, [Co DOI: 10.1107/S1600536811003059/xu5145Isup2.hkl            Structure factors: contains datablocks I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


The Zn(TPP) complex exhibits a nearly planar conformation of the porphyrin core [maximum deviation = 0.106 (2) Å] with an average Zn—N distance of 2.047 (2) Å. The title compound is considered as a one-dimensional polymer along [010], in which the Zn(TPP) moiety is linked to the closest O atoms of two symmetry-related 18-crown-6 molecules with a Zn—O distance of 2.582 (1) Å, completing a distorted octahedral coordination environment of the metal ion. The chains are mainly sustained by weak C—H⋯π interactions. An ethylene group of the 18-crown-6 molecule is disordered over three sites with occupancies of 0.50, 0.25 and 0.25.In the title compound, [Zn(C DOI: 10.1107/S1600536813018126/hy2633Isup2.hklStructure factors: contains datablock(s) I. DOI:  crystallographic information; 3D view; checkCIF reportAdditional supplementary materials:


The N atoms are cis to each other, while the water O atoms and ligand O atoms are mutually trans. The crystal structure is stabilized by a network of O—H⋯O, O—H⋯N and C—H⋯O hydrogen bonds and π–π stacking interactions [centroid–centroid distances = 3.730 (3) and 3.652 (3) Å] between the 5-methylpyrazine-2-carboxylate ligands. The structure is isotypic with the manganese analog.In the title compound, [Cd(C DOI: 10.1107/S1600536811035045/bt5630Isup2.hkl            Structure factors: contains datablock(s) I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


The asymmetric unit is composed of six TPPI molecules, eight TFTIB molecules and two methanol molecules, overall 16 constituents. The formation of the architecture is essentially guided by a number of C—I⋯I− halogen bonds (XB), whose lengths are in the range 3.276 (1)–3.625 (1) Å. Layers of supramolecular polyanions are formed parallel to (10-1) wherein iodide anions function as penta-, tetra- or bidentate XB acceptors. The structure is not far from being P21/n, but the centrosymmetry is lost due to a different conformation of a single couple of cations and the small asymmetry in the formed supramolecular anion. One methanol molecule is hydrogen bonded to an iodide anion, while the second is linked to the first one via an O—H⋯O contact. This second methanol molecule is more loosely pinned in its position than the first and presents very high anisotropic displacement parameters and a seeming shortening of the C—O bond length. The crystal studied was refined as a perfect inversion twin.The crystallization of a 1:1 molar solution of 1,3,5-trifluoro-2,4,6-diiodobenzene (TFTIB) and tetraphenylphosponium iodide (TPPI) from methanol produced tetragonal needles of pure TPPI and tabular pseudo-hexagonal truncated bipyramids of the title compound, 3C Åb = 22.001 (4) Åc = 28.260 (5) Åβ = 92.49 (2)°V = 10704 (3) Å3Z = 4Kα radiationMo −1μ = 4.45 mmT = 90 K0.34 × 0.20 × 0.12 mmBruker SMART APEX diffractometerSADABS; Bruker, 1998)Tmin = 0.614, Tmax = 1.000Absorption correction: multi-scan (105822 measured reflections28547 independent reflectionsI > 2σ(I)26385 reflections with Rint = 0.047R[F2 > 2σ(F2)] = 0.040wR(F2) = 0.081S = 1.0928547 reflections2304 parameters13 restraintsH-atom parameters constrainedmax = 2.46 e Å−3Δρmin = −0.89 e Å−3ΔρAPEX2  used to solve structure: SIR2002 ORTEP-3 for Windows  global, I. DOI: Click here for additional data file.10.1107/S1600536813012397/im2426Isup2.hklStructure factors: contains datablock(s) I. DOI:  crystallographic information; 3D view; checkCIF reportAdditional supplementary materials:


The molecules are stabilized by C—H⋯Cl hydrogen bonds. In the crystal, intermolecular C—H⋯Cl and C—H⋯S hydrogen bonds with R               2               2(8), R               4               2(8) and R               2               2(6) ring motifs generate a polymeric network.In the centrosymmetric title compound, [Co DOI: 10.1107/S1600536811013067/si2349Isup2.hkl            Structure factors: contains datablocks I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


There are hydrogen-bonding interactions between the secondary amine H atom and the phenolate O atom, as well as C—H⋯O interactions, which result in the dihedral angle between the aromatic phenyl ring of the 2-formylphenolate moiety and the pyridine ring being 80.23 (4)°. In the packing, there are both C—H⋯π interactions, which link the molecules into chains along the b axis, and offset π–π interactions involving both the pyridine and phenyl rings of the 2-BAP ligands [centroid–centroid distances = 4.0100 (8) Å for the pyridine rings and 3.6601 (8) and 4.8561 (8) Å for the phenyl rings].In the title complex, [Ni(C DOI: 10.1107/S1600536811001425/zl2338Isup2.hkl            Structure factors: contains datablocks I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


In the crystal, O—H⋯O and N—H⋯O hydrogen bonds link the molecules into a three-dimensional supramolecular network. π–π stacking interactions between the imidazole rings [centroid–centroid distances = 3.5188 (15) and 3.6687 (15) Å] further stabilize the structure.In the title compound, [Mn(C DOI: Click here for additional data file.10.1107/S1600536813004091/hy2616Isup2.hklStructure factors: contains datablock(s) I. DOI:  crystallographic information; 3D view; checkCIF reportAdditional supplementary materials:


The two complex cations have similar conformations with the butterfly-like Fe4S4 core surrounded by two pentamethylcyclopentadienyl ligands and the S atoms of two dithiolate ligands. In each Fe4S4 core, there are four short Fe—Fe and two long Fe⋯Fe contacts, suggesting bonding and non-bonding interactions, respectively. The Fe—S distances range from 2.1287 (13) to 2.2706 (16) Å for one and from 2.1233 (13) to 2.2650 (16) Å for the other Fe4S4 core. The Fe—S distances involving the dithiolate ligands are in a more narrow range [2.1764 (16)–2.1874 (13) Å for one and 2.1743 (14)–2.1779 (16) Å for the other cation]. There are no significant interactions between cations and anions.The asymmetric unit of the title compound, [Fe DOI: Click here for additional data file.10.1107/S1600536813007514/wm2732Isup2.hklStructure factors: contains datablock(s) I. DOI:  crystallographic information; 3D view; checkCIF reportAdditional supplementary materials:


The metal atoms are bridged by 1,2-bis[4-(pyridin-3-yl)pyrimidin-2-ylsulfanyl]ethane ligands, giving a polymeric chain extending along the b axis. Adjacent chains related by an inversion center are further bridged by Cd—O bonds formed between the O atom of one of the acetate ligands and the metal atom. The five Cd—O bond lengths are in the range 2.329 (3)–2.485 (3) Å. There are π–π stacking interactions between the aromatic rings of adjacent polymeric chains, the centroid–centroid distances being 3.556 (3) and 3.698 (3) Å, organizing the chains into a three-dimensional framework. This framework is additionally stabilized by extensive O—H⋯O and O—H⋯N hydrogen bonding between water molecules and the ligands.The title compound, {[Cd(CH DOI: 10.1107/S1600536811046794/gk2423Isup2.hkl            Structure factors: contains datablock(s) I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


The ZnII ion is displaced by 0.586 Å in the direction of the chloride ligand from the atoms forming the square plane. In the crystal, the components are linked by intermolecular O—H⋯O hydrogen bonds, generating chains along the b axis.In the title compound, [Zn(C Cl(C9H7NO)]·CH4O = 0.034                           wR(F                           2) = 0.082                           S = 1.05                           3806 reflections244 parameters2 restraintsH atoms treated by a mixture of independent and constrained refinementmax = 0.47 e Å−3                        Δρmin = −0.42 e Å−3                        Δρ                                 CrysAlis PRO  used to solve structure: SHELXS97  global, I. DOI: 10.1107/S160053681103337X/lh5311Isup2.hkl            Structure factors: contains datablock(s) I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


The dicationic complexes are arranged in a staggered configuration. The torsion angle subtended by the 1-methylimidazole ring relative to the terpyridine ring is 114.9 (5)°. Intermolecular C—H⋯O interactions between the perchlorate anions and the H atoms of the terpy ligand are observed. Consideration of related phenylbipyridyl complexes of platinum(II), which are monocationic, leads to the conclusion that the electrostatic repulsion between the dicationic chelates prevents the formation of Pt⋯Pt interactions. These interactions are a common feature associated with the monocationic species.The reaction between [Pt(terpy)Cl]·2H For the al. 1996 and for  al. 2007. For stu al. 2007. For a c al. 2008. For Pt⋯ al. 1997; Field e al. 2003; Jaganyi al. 2003.       15H11N3)(C4H6N2)](ClO4)2·CH3NO2                         = 0.045                           wR(F                           2) = 0.118                           S = 0.98                           5102 reflections354 parametersH-atom parameters constrainedmax = 1.59 e Å−3                        Δρmin = −2.64 e Å−3                        Δρ                                 CrysAlis CCD  I, global. DOI: 10.1107/S1600536811025475/fi2109Isup2.hkl            Structure factors: contains datablock(s) I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


The internal benzene rings, A and B, make dihedral angles of 86.72 (5) and 79.22 (5)° with the naphthalene ring system. The two terminal benzene rings, C and D, of the 4-phenoxybenzoyl groups are twisted with respect to benzene rings A and B, with dihedral angles of A/C = 62.72 (8) and B/D = 87.61 (6)°. In the crystal, H atoms in the naphthalene system make two types of intermolecular C—H⋯O interactions with the carbonyl O atom and the phenyl etheral O atom of neighbouring molecules. Molecules are further linked by C—H⋯π interactions involving a H atom of terminal benzene ring D and the π-system of the internal benzene ring A, forming dimers centered about an inversion center.In the title molecule {systematic name: (4-phenoxyphenyl)methanone}, C DOI: 10.1107/S1600536810042170/su2217Isup2.hkl            Structure factors: contains datablocks I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


The geometry around the NiII atom in each molecule is distorted square planar. The dihedral angles between the two phenoxy rings in each molecule are 17.8 (4) and 36.5 (4)°. The crystal packing is stabilized by weak π–π interactions [centroid–centroid distance = 3.758 (5) Å] and C—H⋯π interactions.The asymmetric unit of the title complex, [Ni(C DOI: 10.1107/S1600536811029813/su2297Isup2.hkl            Structure factors: contains datablock(s) I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


In the cation, the average Sb—N distance is 2.066 (2) Å, while the Sb—Cl distances are 2.3410 (11) and 2.3639 (12) Å. The central unit of the cation, SbN4C20, is far from being planar, with deviations of atoms from the least-squares plane ranging from −0.110 (4) to 0.124 (4) Å. The Sb—Cl distances in the anion, which is located about an inversion center, lie in the wide range 2.3715 (13)–2.7489 (13) Å, the longest distances being between the Sb and bridging Cl atoms. The crystal structure is stabilized by intermolecular C—H⋯Cl interactions involving the cations, the anions and the solvent molecules. The solvent molecule is disordered over two orientations in a 0.901 (13):0.099 (13) ratio.The asymmetric unit of the title complex, [Sb(C Cl2][Sb2Cl8]0.5·CH2Cl2 = 0.052wR(F2) = 0.114S = 1.1112918 reflections539 parameters2 restraintsH-atom parameters constrainedmax = 1.36 e Å−3Δρmin = −0.88 e Å−3ΔρCOLLECT  global, I. DOI: 10.1107/S1600536812018351/gk2479Isup2.hklStructure factors: contains datablock(s) I. DOI:  crystallographic information; 3D view; checkCIF reportAdditional supplementary materials:


One Cl atom and one water molecule in trans positions complete a distorted octahedral geometry around the metal atom. In the crystal, the complex molecules and the uncoordinated water molecules are connected via O—H⋯N, O—H⋯O and O—H⋯Cl hydrogen bonds into layers parallel to the ac plane and these are consolidated by C—H⋯π interactions. The layers are further linked into a three-dimensional network through C—H⋯O interactions.In the title compound, [Mn(C II complex of the same Schiff base, see: Ikmal Hisham et al. 2Cl(H2O)]·H2O = 0.039                           wR(F                           2) = 0.093                           S = 0.99                           6393 reflections373 parameters4 restraintsH atoms treated by a mixture of independent and constrained refinementmax = 0.43 e Å−3                        Δρmin = −0.32 e Å−3                        Δρ                                 APEX2  used to solve structure: SHELXS97  I, global. DOI: 10.1107/S1600536811026493/is2745Isup2.hkl            Structure factors: contains datablock(s) I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


The asymmetric unit consists of one half of the molecular unit, the remainder generated by a twofold rotation axis located along the Cl—Sn—Cl bonds. The SnIV atom is coordinated by two phenyl groups, two Cl atoms and two thiourea ligands in an all trans octahedral C2Cl2S2 environment. Individual molecules are connected through N—H⋯Cl hydrogen bonds, leading to a three-dimensional network structure. Intramolecular N—H⋯Cl hydrogen bonds are also present.The title compound, [Sn(C For org al. 2001; Pelleri al. 2001. For chl al. 2002; Müller  al. 2008. For tin al. 1984; Sow et  al. 2012; Wirth e al. 1998.6H5)2Cl2(CH4N2S)2] = 0.019wR(F2) = 0.051S = 1.062183 reflections123 parametersH atoms treated by a mixture of independent and constrained refinementmax = 0.40 e Å−3Δρmin = −0.72 e Å−3ΔρCOLLECT  used to solve structure: SIR97  I, New_Global_Publ_Block. DOI: 10.1107/S1600536813024343/wm2764Isup2.hklStructure factors: contains datablock(s) I. DOI:  crystallographic information; 3D view; checkCIF reportAdditional supplementary materials:


The Pt atom is located on an inversion centre and thus the asymmetric unit contains one half of the complex; the PtN2Cl2 unit is exactly planar. The dihedral angle between the PtN2Cl2 unit and the quinoline ligand is 85.1 (1)°. In the crystal, the complex molecules are stacked into columns along the b axis. In the columns, several intermolecular π–π interactions between the six-membered rings are present, the shortest ring centroid–centroid distance being 3.733 (5) Å between pyridine rings.In the title complex,  Ha 2012a. For the al. 2001; Ha (201l. 2001b.2(C9H7N)2] = 0.034wR(F2) = 0.080S = 0.971569 reflections106 parametersH-atom parameters constrainedmax = 1.74 e Å−3Δρmin = −0.97 e Å−3ΔρSMART  used to solve structure: SHELXS97  global, I. DOI: 10.1107/S1600536812013608/ng5260Isup2.hklStructure factors: contains datablock(s) I. DOI:  crystallographic information; 3D view; checkCIF reportAdditional supplementary materials:


The CuI ion is coordinated in a distorted tetrahedral geometry by two bridging Br atoms in addition to an N and an S atom from the 2-[disulfanyl]-4,6-dimethylpyrimidine ligand. In the crystal, π–π stacking interactions are observed with a centroid–centroid distance of 3.590 (2) Å.The title dinuclear complex, [Cu DOI: 10.1107/S1600536812016315/lh5449Isup2.hklStructure factors: contains datablock(s) I. DOI:  crystallographic information; 3D view; checkCIF reportAdditional supplementary materials:


The PdII atom is in a distorted quadratic coordination by two P and two Cl atoms with bond lengths of 2.2414 (3) and 2.2438 (3) Å for Pd—P, and 2.3452 (3) and 2.3565 (3) Å for Pd—Cl. The conformation of the Pd complex is controlled by an intramolecular slipped π–π stacking interaction between a phenyl and a cyclopentadienyl ring with corresponding C⋯C distances starting at 3.300 (2) Å and the distance between ring centroids being 3.674 (2) Å. The crystal structure is stabilized by C—H⋯Cl and C—H⋯O hydrogen bonds. The (CH3)2SO solvent molecules are arranged in layers parallel to (101) and are linked in pairs by C—H⋯O interactions. One (CH3)2SO molecule is orientationally disordered [occupancy ratio 0.8766 (17):0.1234 (17)] with sulfur in two positions at both sides of its C2O triangle.The racemic title compound, [FePdCl DOI: 10.1107/S160053681103618X/gk2404Isup2.hkl            Structure factors: contains datablock(s) I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


The correct text is "Cα-model" "C


Two N and two O atoms of the tetradentate ligand and an O atom of an ethanol ligand form the equatorial plane. The dihedral angle between the mean planes of the two benzene rings is 34.8 (3)°. In the crystal, relatively strong O—H⋯O hydrogen bonds connect the complex and ethanol solvent molecules into alternating centrosymmetric R               2               2(8) and R               4               4(16) ring motifs, forming chains along [100]. Weak intermolecular C—H⋯O hydrogen bonds are also present.In the title compound, [U(C S-alkyl-thiosemicarbazone compounds, see: Gerbeleu & Revenko O2(C2H6O)]·C2H6O = 0.041                           wR(F                           2) = 0.120                           S = 1.01                           5467 reflections309 parameters1 restraintH-atom parameters constrainedmax = 2.48 e Å−3                        Δρmin = −1.18 e Å−3                        Δρ                                 CrysAlis PRO  used to solve structure: SIR92  global. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


The asymmetric unit contains two Na+ cations located on a centre of symmetry and on a mirror plane, respectively, one half of a bis-phosphonate anion (the entire anion is completed by mirror symmetry), one chloride anion on a mirror plane and one water molecule in general positions. The two Na+ cations exhibit distorted octahedral NaCl2O4 coordination polyhedra, each consisting of two deprotonated O atoms of the bis-phosphonate anion, of two water molecules and of two chloride anions. Strong O—H⋯O hydrogen bonds between the –OH group and one of the free O atoms of the bis-phosphonate anion connect adjacent layers along [100], supported by N—H⋯Cl interactions. Intralayer O—H⋯O and N—H⋯O hydrogen bonds are also observed.The title compound, [Na Cl(H2O)2][NaMr = 321.50Monoclinic, a = 5.53806 (4) Åb = 10.50365 (8) Åc = 10.2096 (1) Åβ = 104.0764 (7)°V = 576.06 (1) Å3Z = 2Kα1 radiationCu λ = 1.5406 Å−1μ = 6.62 mmT = 298 KFlat sheet, 8 × 8 mmSTOE Transmission STADI P diffractometerSpecimen mounting: powder loaded between two Mylar foilsData collection mode: transmissionScan method: stepGSAS  = 0.02572 = 1.769χ4250 data points109 parameters10 restraintsH atoms treated by a mixture of independent and constrained refinementWinXPOW  used to solve structure: EXPO2009  global, I. DOI: 10.1107/S1600536812018077/wm2620Isup2.rtvRietveld powder data: contains datablock(s) I. DOI:  crystallographic information; 3D view; checkCIF reportAdditional supplementary materials:


The resulting SmN2O6 coordination polyhedron is a distorted square antiprism. In the crystal, C—H⋯O interactions connect molecules into chains along the b-axis direction. In addition, π–π stacking interactions are observed with centroid–centroid distances in the range 3.6422 (13)–3.7329 (13) Å.In the title compound, [Sm(C DOI: 10.1107/S1600536813016139/ff2109Isup2.hklStructure factors: contains datablock(s) I. DOI:  crystallographic information; 3D view; checkCIF reportAdditional supplementary materials:


The asymmetric unit is completed by one 4-methylbenzoate anion, one isonicotinamide (INA) ligand and one uncoordinated water molecule; all the ligands are monodentate. The two O and the two N atoms around the CuII ion form a slightly distorted square-planar arrangement. The dihedral angle between the carboxylate group and the attached benzene ring is 13.86 (9)°, while the pyridine and benzene rings are oriented at a dihedral angle of 86.08 (5)°. The uncoordinated water molecules are linked to the INA ligands by O—H⋯O hydrogen bonds. In the crystal structure, intermolecular O—H⋯O, N—H⋯O and C—H⋯O hydrogen bonds link the molecules into a three-dimensional network.In the centrosymmetric title compound, [Cu(C N,N-diethylnicotinamide, see: Bigoli et al. 2(C6H6N2O)2]·2H2O = 0.035                           wR(F                           2) = 0.080                           S = 1.08                           3199 reflections204 parametersH atoms treated by a mixture of independent and constrained refinementmax = 0.63 e Å−3                        Δρmin = −0.51 e Å−3                        Δρ                                 APEX2  used to solve structure: SHELXS97 (Sheldrick, 2008SHELXL97 (Sheldrick, 2008ORTEP-3 for Windows (Farrugia, 1997WinGX (Farrugia, 1999Data collection: 10.1107/S1600536810028060/su2197sup1.cif            Crystal structure: contains datablocks I, global. DOI: 10.1107/S1600536810028060/su2197Isup2.hkl            Structure factors: contains datablocks I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


In the crystal, the three components are assembled into a tape structure along the a axis by O—H⋯O and C—H⋯O hydrogen bonds. Between the tapes, a π–π interaction with a centroid–centroid distance of 3.569 (3) Å and a weak C—H⋯F hydrogen bond are observed.In the title compound, [Mn(C DOI: 10.1107/S1600536811049968/is2782Isup2.hkl            Structure factors: contains datablock(s) I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


II polymeric complex, [Cd(C7H4ClO2)2(C10H14N2O)(H2O)]n, the CdII cation is chelated by two chlorobenzoate anions and coordinated by two N,N-diethylnicotinamide (DENA) ligands and one water molecule in a distorted NO6 pentagonal–bipyramidal geometry. The CdII cations are bridged by the pyridine N atom and carbonyl O atom of the DENA ligand to form a polymeric chain running along the b axis. Intermolecular O—H⋯O hydrogen bonds between coordinating water molecules and carboxylate groups link adjacent chains into layers parallel to the bc plane. π–π contacts between benzene rings [shortest centroid–centroid distance = 3.912 (2) Å] further stabilizes the crystal structure. In the molecule, weak C—H⋯O hydrogen bonds occur between the pyridine ring and carboxylate groups; the dihedral angles between the carboxylate groups and adjacent benzene rings are 4.6 (3) and 12.8 (3)°, while the benzene rings are oriented at a dihedral angle of 1.89 (13)°.In the crystal of the title Cd N,N-diethylnicotinamide, see: Bigoli et al. 2(C10H14N2O)(H2O)] = 0.046wR(F2) = 0.093S = 1.356531 reflections326 parameters4 restraintsH atoms treated by a mixture of independent and constrained refinementmax = 0.77 e Å−3Δρmin = −1.02 e Å−3ΔρAPEX2  used to solve structure: SHELXS97  I, global. DOI: 10.1107/S160053681301965X/xu5721Isup2.hklStructure factors: contains datablock(s) I. DOI:  crystallographic information; 3D view; checkCIF reportAdditional supplementary materials:


The acesulfamate ligand is N-bound to Pd [Pd—N = 2.127 (2) Å] with a dihedral angle of 76.35 (6)° relative to the square plane. Relatively long phenyl–acesulfamate C—H⋯O and phenyl–fluorine C—H⋯F interactions consolidate the crystal packing.The title acesulfamate complex, [Pd(C DOI: 10.1107/S1600536811002911/gw2097Isup2.hkl            Structure factors: contains datablocks I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


In the cation, the CoII atom is six-coordinated in a distorted octahedral geometry. It bonds to two O atoms of two water molecules, and two pairs of N atoms from two 4-amino-3,5-bis(2-pyridyl)-4H-1,2,4-triazole molecules, which behave as bidentate chelating ligands. There are intramolecular N—H⋯N hydrogen bonds in the cation. In the crystal, there are a number of intermolecular N—H⋯O and O—H⋯O hydrogen bonds, as well as intermolecular π–π stacking interactions [centroid–centroid distances = 3.657 (2) and 3.847 (2) Å], that link the molecules into two-dimensional networks lying parallel to the ab plane. The presence of C—H⋯O interactions leads to the formation of a three-dimensional network.The title complex, [Co(C DOI: 10.1107/S1600536811035446/su2310Isup2.hkl            Structure factors: contains datablock(s) I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


The FeIII atom is displaced by 0.40 (1) Å towards the trifluoromethanesulfonate anion from the 24-atom mean plane of the porphyrin. The average Fe—Np distance is 2.044 (2) Å and the Fe—O distance is 2.001 (2) Å.The title compound, [Fe(CF DOI: 10.1107/S1600536811001395/bv2171Isup2.hkl            Structure factors: contains datablocks I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


The bond lengths lie within the range 2.3000 (2)–2.326 (2) Å for the Tb—O bonds and 2.543 (3)–2.553 (3) Å for the Tb—N bonds. The NaI atom is five-coordinated by two water O atoms and three carboxylate O atoms in a distorted square-pyramidal geometry. In the crystal, intermolecular O—H⋯O hydrogen bonds link the molecules into a three-dimensional network.In the title compound, {[NaTb(C DOI: 10.1107/S1600536810038456/is2603Isup2.hkl            Structure factors: contains datablocks I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


II complex, [Cu(C7H4FO2)2(C10H14N2O)2(H2O)2], contains one-half of the molecule. The CuII ion is located on an inversion centre, and is coordinated by two N atoms from two diethylnicotinamide ligands, two O atoms from two 4-fluorobenzoate (PFB) ligands and two water molecules in a distorted octahedral geometry. In the PFB ligand, the carboxylate group is twisted at an angle of 2.10 (14)° from the attached benzene ring. In the crystal structure, intermolecular O—H⋯O hydrogen bonds link molecules related by translation along the a axis into chains. Weak intermolecular C—H⋯O hydrogen bonds and π–π interactions between the pyridine rings of neighbouring molecules [centroid-to-centroid distance = 3.571 (2) Å] further consolidate the crystal packing.The asymmetric unit of the title mononuclear Cu N,N-diethylnicotinamide, see: Bigoli et al. 2(C10H14N2O)2(H2O)2] = 0.033                           wR(F                           2) = 0.099                           S = 1.15                           4109 reflections233 parameters2 restraintsH atoms treated by a mixture of independent and constrained refinementmax = 0.57 e Å−3                        Δρmin = −0.45 e Å−3                        Δρ                                 APEX2  used to solve structure: SHELXS97  I, global. DOI: 10.1107/S1600536811029941/cv6646Isup2.hkl            Structure factors: contains datablock(s) I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


In the crystal, C—H⋯π interactions [C—H⋯centroid distances = 3.443 (3) and 3.788 (3) Å] and N—H⋯S hydrogen bonds form layers parallel to (100). An intramolecular N—H⋯I hydrogen bond is also observed.In the mononuclear title complex, [CuI(C DOI: Click here for additional data file.10.1107/S1600536812044066/zb2025Isup2.hklStructure factors: contains datablock(s) I. DOI:  crystallographic information; 3D view; checkCIF reportAdditional supplementary materials:


Each CuII atom is four-coordinated by two phenolate O and two imine N atoms from two symmetry-related Schiff base 2-{[2-(isopropylazaniumyl)ethyl]iminomethyl}-6-methoxyphenolate (L) ligands in a distorted square-planar geometry. The ammonium groups are involved in the formation of N—H⋯O and N—H⋯N hydrogen bonds, which link one dication and two anions into an electroneutral cluster. When very weak Cu—N interactions with a distance of 2.910 (5) Å between the metal and the thiocyanate anions in apical positions are considered, the secondary coordination polyhedron is a very elongated CuN4O2 octahedron. The asymmetric unit of the title compound, [Cu(C For rel al. 2010; Cai 2](NCS)2                         = 0.078                           wR(F                           2) = 0.143                           S = 1.15                           2406 reflections190 parameters6 restraintsH-atom parameters constrainedmax = 0.38 e Å−3                        Δρmin = −0.36 e Å−3                        Δρ                                 SMART  used to solve structure: SHELXS97 (Sheldrick, 2008SHELXL97 (Sheldrick, 2008SHELXTL (Sheldrick, 2008SHELXL97.Data collection: 10.1107/S1600536811001322/cv5037sup1.cif            Crystal structure: contains datablocks global, I. DOI: 10.1107/S1600536811001322/cv5037Isup2.hkl            Structure factors: contains datablocks I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


As a consequence, the Cl and Br atoms are not well ordered but distributed over the three possible positions such that the overall stiochiometry is two Br atoms and one Cl atom. The scrambling of the Br and Cl atoms indicates a small energy barrier for the exchange process between the apical and equatorial positions. Overall, the Te atom geometry is slightly distorted square pyramidal (τ = 0.052 for the major component). However, there is a weak secondary interaction between the Te atoms and the disordered Br/Cl atoms of a nearby molecule. The Te—Br and Te—Cl distances in both disorder components fall into two groups; a longer distance for the Br/Cl involved in this secondary interaction [2.6945 (17) Å for Br and 2.601 (9)Å for Cl] and shorter bond distances to the remaining halogen atoms, indicating that this interaction has slightly weakened the Te—X bond, as is the case in the previously reported tribromido structure [Singh et al. (1990). J. Chem. Soc. Dalton Trans. pp. 907–913]. Otherwise, the metrical parameters in the two structures are not significantly different. An intermolecular C—H⋯Br interaction occurs.The title compound, C Å                           b = 12.4785 (5) Å                           c = 14.4098 (6) Å                           β = 98.200 (4)°V = 1296.61 (9) Å3                                                   Z = 4                           Kα radiationMo −1                        μ = 8.63 mmT = 123 K                           0.63 × 0.50 × 0.10 mm                                 Oxford Diffraction Xcalibur Ruby Gemini diffractometerCrysAlis PRO 2981 reflections with R                           int = 0.044                                                            R[F                           2 > 2σ(F                           2)] = 0.038                           wR(F                           2) = 0.056                           S = 0.96                           4241 reflections141 parameters1 restraintH-atom parameters constrainedmax = 0.91 e Å−3                        Δρmin = −0.92 e Å−3                        Δρ                                 CrysAlis PRO  used to solve structure: SHELXS97  I, global. DOI: 10.1107/S1600536811054560/jj2114Isup2.hkl            Structure factors: contains datablock(s) I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


The TiIV atom displays a distorted tetrahedral geometry, with Ti—O bond lengths ranging from 1.805 (3) to 1.830 (3) Å and O—Ti—O ligand bite angles of 100.16 (12) and 101.36 (12)°. The short Ti—N bond distances, ranging from 1.877 (4) to 1.905 (4) Å, indicate strong bonding between the TiIV atom and the dimethylamide ligands.In the title four-coordinate complex, [Ti(C DOI: 10.1107/S1600536812002929/yk2040Isup2.hklStructure factors: contains datablock(s) I. DOI:  crystallographic information; 3D view; checkCIF reportAdditional supplementary materials:


The Pd—P and Pd—Cl bond lengths are 2.3550 (7) and 2.2906 (7) Å, respectively. Some weak interactions are observed between the aromatic rings of adjacent molecules, with an interplanar distance between two π-stacked rings of 3.505 (3) Å. Intra- and intermolecular C—H⋯Cl hydrogen bonds also occur.The title compound,  DOI: 10.1107/S1600536810042595/pk2275Isup2.hkl            Structure factors: contains datablocks I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials: