The geometry of the resulting CuN2O4 coordination can be described as distorted octahedral. In the crystal, there are several intermolecular O—H⋯O, N—H⋯O and C—H⋯O hydrogen bonds. An intramolecular N—H⋯O hydrogen bond occurs in one of the cations. Considerable π–π stacking interactions are also observed between the aromatic rings of the cations, with centroid–centroid distances of 3.4567 (13), 3.5342 (14), 3.6941 (14) and 3.4568 (13) Å. These non-covalent interactions connect the components, forming a three-dimensional supramolecular structure.The title compound, (C DOI: 10.1107/S160053681100674X/vm2078Isup2.hkl            Structure factors: contains datablocks I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


The PMe3 ligand is coordinated in the basal position, roughly cis to the Fe—Fe bond. The Fe—Fe distance of 2.4970 (6) Å is relatively short compared to those (ca 2.53 Å) found in another monosubstituted diiron compound. A rigid planar dithiolate bridge is featured, with an angle of 2.78 (1)° between the Fe—Fe bond and the normal to the pyrazine-2,3-dithiolate plane.In the title compound, [Fe DOI: 10.1107/S1600536811046770/hy2484Isup2.hkl            Structure factors: contains datablock(s) I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


In the crystal, C—H⋯N, C—H⋯O and C—H⋯S interactions link adjacent molecules into layers parallel to the ac plane. A weak intermolecular π–π interaction occurs between the aromatic rings with a centroid–centroid distance of 3.9412 (9) Å.In the title compound, [Cu(NCS) DOI: 10.1107/S1600536810050889/is2639Isup2.hkl            Structure factors: contains datablocks I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


The NiII atom exhibits a distorted octahedral N3O3 environment. O—H⋯O hydrogen bonding between coordinated water and carboxylate O atoms, as well as π–π stacking interactions [interplanar distances between phen rings = 3.293 (2) Å] lead to a supermolecular assembly.The title compound, [Ni(C DOI: 10.1107/S1600536811026055/pv2419Isup2.hkl            Structure factors: contains datablock(s) I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


Characteristic features of the Cu6S6 skeleton are a total of six chemically identical μ3-thiolate bridges and almost planar Cu2S2 units with a maximum deviation of 0.110 (1) Å from the best plane. Each Cu2S2 unit then shares common Cu–S edges with a neighbouring unit; the enclosed dihedral angle is 60.14 (2)°. The geometric centre of the Cu6S6 cation lies on a crystallographic inversion centre. Cu—S bond lengths range from 2.294 (1) to 2.457 (1) Å, Cu—N bond lengths from 2.005 (3) to 2.018 (3) Å and the non-bonding Cu⋯Cu distances from 2.5743 (7) to 2.5892 (6) Å. C—H⋯F hydrogen-bond interactions occur between the PF6− anion and the complex molecule and between the PF6− anion and the acetonitrile solvent molecule.The molecular structure of the title compound, [Cu DOI: Click here for additional data file.10.1107/S1600536812050428/nr2037Isup2.hklStructure factors: contains datablock(s) I. DOI:  crystallographic information; 3D view; checkCIF reportAdditional supplementary materials:


In the crystal, dinuclear units with a Cd⋯Cd separation of 3.8208 (7) Å are observed. Each of these dinuclear units is bridged via 3,3′-bpda in a chelating/chelating and bridging fashion, generating a zigzag chain along the c axis. Neighboring chains are further packed via weak π–π interactions between interchain parallel 1,10-phen rings [centroid–centroid distance = 3.5197 (9) Å] into a three-dimensional supramolecular architecture.In the title compound, [Cd(C DOI: 10.1107/S1600536811042085/im2322Isup2.hkl            Structure factors: contains datablock(s) I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


Of the two water H atoms, one is engaged in an intramolecular hydrogen bond with a free oxygen of the dianion whereas the second is engaged in an intermolecular hydrogen bond, building a corrugated layer parallel to (100). These layers are further connected through π–π stacking interactions involving symmetry-related phenanthroline rings [centroid–centroid distance = 3.5599 (17) and 3.5617 (18) Å], building a three dimensionnal network. C—H⋯π interactions involving the phenanthroline ring system are also observed.In the centrosymmetric dinuclear title complex, [Cu DOI: 10.1107/S1600536811007938/dn2661Isup2.hkl            Structure factors: contains datablocks I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


I atom in the title centrosymmetric dinuclear compound, [Ag2(C11H10N3O)2(C11H11N3O)2]·2H2O, shows a T-shaped coordination arising from bonding to the N atom of a neutral 2-[(pyrimidin-2-yl)aminomethyl]phenol ligand, the N atom of the 2-[(pyrimidin-2-yl)aminomethyl]phenolate anion [N—Ag—N = 171.8 (1)°] and the terminal O atom of the other anion [Ag—O = 2.606 (3) Å]. A pair of 2-[(pyrimidin-2-yl)aminomethyl]phenolate anions link the two AgI atoms to form the dinuclear compound. In the crystal, adjacent dinuclear molecules are linked to the lattice water molecules, generating an O—H⋯O- and N—H⋯O-connected three-dimensional network. In the crystal, the hydroxy H atom is disordered over two positions in a 1:1 ratio; one half-occupancy H atom is connected to one hydroxy group, whereas the other half-occupancy H atom is connected to another hydroxy group. The Ag DOI: Click here for additional data file.10.1107/S1600536812045783/xu5644Isup2.hklStructure factors: contains datablock(s) I. DOI:  crystallographic information; 3D view; checkCIF reportAdditional supplementary materials:


The crystal packing is dominated by intermolecular C—H⋯F hydrogen bonds, C—F⋯π interactions between the pentafluorobenzene groups [F⋯centroid distances = 3.882 (2) and 3.884 (2) Å] and π–π interactions between the pentafluorobenzene and cyclopentadienyl rings [centroid–centroid distance = 3.741 (1) Å].The molecular structure of the title compound, [Fe(C DOI: 10.1107/S1600536810026772/hy2327Isup2.hkl            Structure factors: contains datablocks I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


In the crystal, the packing of the molecules is controlled by C—H⋯π and π–π interactions  and weak Br⋯Br halogen bonds [3.508 (4) Å], linking the molecules into an infinite three-dimensional supramolecular network.In the title complex, [Cu(C DOI: Click here for additional data file.10.1107/S1600536813009847/zl2543Isup2.hklStructure factors: contains datablock(s) I. DOI:  crystallographic information; 3D view; checkCIF reportAdditional supplementary materials:


In the cation, the pyridinium rings attached to the central 1-azaniumyl-2-hydroxyethane fragment have an anti conformation, as indicated by the central C—C—C—C torsion angle of −166.5 (6)°, and they are inclined to one another by 63.5 (4)°. In the crystal, the cations and anions are linked through N—H⋯Cl and O—H⋯Cl hydrogen bonds. There are also π–π contacts [centroid–centroid distances = 3.671 (4) and 3.851 (4) Å] and a number of C—H⋯Cl interactions present, consolidating the formation of a three-dimensional supramolecular structure.The title compound, (C DOI: Click here for additional data file.10.1107/S160053681300425X/su2560Isup2.hklStructure factors: contains datablock(s) I. DOI:  crystallographic information; 3D view; checkCIF reportAdditional supplementary materials:


The PbN2S4 coordination geometry approximates to a pentagonal bipyramid with one equatorial site vacant. The N atoms occupy the axial sites. One of the pyridine molecules is disordered over two sets of sites in a 0.907 (7):0.093 (7) ratio and one of the tert-butyl groups is disordered over two sets of sites in a 0.534 (6):0.466 (6) ratio. An intramolecular C—H⋯O interaction occurs in one of the ligands. In the crystal, pairs of short Pb⋯S contacts [3.4018 (11) Å] generate a centrosymmetric dimeric assembly with the distant S atom lying in the region of the vacant coordination site of the metal atom. No directional packing interactions occur.In the title compound, [Pb(C For the preparation of the ligand, see: Li & Xie 1997. For van20H26O2PS2)2(C5H5N)2] = 0.033wR(F2) = 0.068S = 1.0210953 reflections663 parameters572 restraintsH-atom parameters constrainedmax = 0.80 e Å−3Δρmin = −0.69 e Å−3ΔρAPEX2  used to solve structure: SHELXS97  I. DOI: 10.1107/S1600536813023945/hb7129Isup2.hklStructure factors: contains datablock(s) I. DOI:  crystallographic information; 3D view; checkCIF reportAdditional supplementary materials:


The molecular structure exhibits an S(6) ring motif, owing to an intramolecular O—H⋯O hydrogen bond. In the crystal, weak C—H⋯O contacts generate an infinite chain along the c axis. There are also π–π stacking interactions between neighbouring isochromanedione benzene rings, with a centroid–centroid distance of 3.755 (1) Å, and C—O⋯π interactions with an O⋯centroid distance of 3.964 (2) Å.In the title compound, C DOI: 10.1107/S1600536811050975/fj2488Isup2.hkl            Structure factors: contains datablock(s) I. DOI: 10.1107/S1600536811050975/fj2488Isup3.cml            Supplementary material file. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


I cations, three p-toluenesulfonate (pts) anions, three hexamethylenetetramine (hmt) molecules and four water molecules in the asymmetric unit of the title coordination polymer, {[Ag3(C7H7O3S)3(C6H12N4)3(H2O)]·3H2O}n. Two of the pts anions show positional disorder of their O atoms in 0.60:0.40 and 0.50:0.50 ratios. The AgI ion is coordinated by three hmt molecules in an approximate trigonal–planar AgN3 arrangement. In each case, longer Ag—O bonds to a water molecule and a pts anion complete a distorted trigonal–bipyramidal AgN3O2 geometry for the metal ion. In the crystal, the bridging hmt molecules and pts ions generate a wave-like layer parallel to (001) and O—H⋯O hydrogen-bonding interactions consolidate the packing.There are three Ag DOI: 10.1107/S1600536810048567/hb5739Isup2.hkl            Structure factors: contains datablocks I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


The central Cu2N2 core is a rhombus as the μ2-azide ligands bridge in an asymmetric fashion. Each CuII atom is also coordinated by a monoanionic tridentate Schiff base ligand via the anticipated oxide O, imine N and amine N atoms. The resulting N4O coordination geometry is based on a square pyramid. No specific intermolecular interactions are noted in the crystal packing, but the amine H atoms form intramolecular N—H⋯O(oxide)/N(azide) hydrogen bonds.The complete molecule of the title complex, [Cu For a r al. 2012. For add al. 1984.2(C13H19N2O2)2(N3)2] = 0.039wR(F2) = 0.105S = 1.063314 reflections198 parameters2 restraintsH atoms treated by a mixture of independent and constrained refinementmax = 0.54 e Å−3Δρmin = −0.52 e Å−3ΔρCrysAlis PRO  used to solve structure: SHELXS97  global, I. DOI: 10.1107/S1600536812028954/sj5249Isup2.hklStructure factors: contains datablock(s) I. DOI:  crystallographic information; 3D view; checkCIF reportAdditional supplementary materials:


The guanidinium cation (the C atom has site symmetry 3) and the octahedral hexaaquazinc(II) dication (the Zn2+ cation has site symmetry -3) are occupationally disordered in a 1.30:0.35 ratio. In the crystal, the components are linked by O—H⋯O and N—H⋯O hydrogen bonds to generate infinite (001) sheets. Weak aromatic π–π stacking [centroid–centroid distance = 3.797 (8) Å] is also observed in the crystal.In the title molecular salt, (CH DOI: 10.1107/S160053681202987X/hb6768Isup2.hklStructure factors: contains datablock(s) I. DOI:  crystallographic information; 3D view; checkCIF reportAdditional supplementary materials:


The dihedral angle between the nearly planar PtI2NS unit [maximum deviation = 0.083 (2) Å] and the acridine ligand [maximum deviation = 0.038 (6) Å] is 89.29 (7)°. In the crystal structure, the complex molecules are arranged in a V-shaped packing pattern along the c axis and linked by intermolecular C—H⋯O contacts into supramolecular chains. There are also several intermolecular π–π interactions between the six-membered rings, with a shortest ring centroid–centroid distance of 3.804 (5) Å.In the title complex, [PtI DOI: 10.1107/S1600536810031387/tk2697Isup2.hkl            Structure factors: contains datablocks I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


In complex A, [Cd(C7H5O3)2(C6H6NO)2(H2O)2], the CdII cation is located on an inversion center and is coordinated by two salicylate anions, two nicotinamide (NA) ligands and two water molecules in a slightly distorted octahedral geometry. In complex B, [Cd(C7H5O3)2(C6H6NO)(H2O)2], the CdII cation is coordinated by two salicylate anions, one nicotinamide (NA) ligand and two water molecules in an irregular seven-coordinate geometry. There are extensive intramolecular O—H⋯O and weak C—H⋯O hydrogen bonds as well as extensive intermolecular O—H⋯O and N—H⋯O hydrogen bonding in the crystal structure. π–π stacking between the pyridine and benzene rings, between the benzene rings, between the benzene and pyridine rings and between the pyridine rings  further stabilize the crystal structure. A weak N—H⋯π interaction also occurs. One of the lattice water molecules is disordered over two positions with an occupancy ratio of 0.70:0.30.The crystal structure of the title compound, [Cd(C DOI: Click here for additional data file.10.1107/S1600536813006168/xu5682Isup2.hklStructure factors: contains datablock(s) I. DOI:  crystallographic information; 3D view; checkCIF reportAdditional supplementary materials:


The chain in (I) extends parallel to [100] and is severely puckered, with a Zn⋯Zn distance of 8.3599 (3) Å and a Zn⋯Zn⋯Zn angle of 107.516 (3)°, as a result of hydrogen-bonding interactions of the types O—H⋯O and C—H⋯O. There is no evidence for π–π interactions in (I). The differences between the solvent-free and solvent-containing structures can be accounted for by the absence of the ethanol solvent molecule and the use of the converging pair of O atoms in the bis-monodentate bridging HBTC2− ligand in (I).The title one-dimensional coordination polymer, [Zn(C al. 1997. Chem. M For a r al. 2009. 9H4O6)(C5H5N)2] = 0.028wR(F2) = 0.075S = 1.034402 reflections257 parametersH atoms treated by a mixture of independent and constrained refinementmax = 0.32 e Å−3Δρmin = −0.27 e Å−3ΔρAPEX2  used to solve structure: SHELXS97  I, global. DOI: Click here for additional data file.10.1107/S1600536813014347/cq2004Isup2.hklStructure factors: contains datablock(s) I. DOI:  crystallographic information; 3D view; checkCIF reportAdditional supplementary materials:


II complex, [Cu(C7H4BrO2)2(C10H14N2O)2(H2O)2], contains two 4-bromobenzoate (PBB), two diethylnicotinamide (DENA) monodentate ligands and two water molecules. The four O atoms in the equatorial plane around the CuII ion form a slightly distorted square-planar arrangement, while the slightly distorted octahedral coordination is completed by two N atoms of the DENA ligands in the axial positions. Intramolecular O—H⋯O hydrogen bonds link the water molecules to the carboxylate groups. The dihedral angles between the carboxylate groups and the adjacent benzene rings are 3.1 (3) and 3.74 (17)°, while the pyridine rings and the benzene rings are oriented at dihedral angles of 6.81 (10) and 3.38 (12)°. In the crystal, intermolecular O—H⋯O hydrogen bonds link the molecules into double chains along the b axis. C—H⋯O interactions are also observed. π–π contacts between pyridine rings [centroid–centroid distance = 3.485 (2) Å] may further stabilize the crystal structure.The title Cu N,N-diethylnicotinamide, see: Bigoli et al. 2(C10H14N2O)2(H2O)2] = 0.035                           wR(F                           2) = 0.079                           S = 1.03                           7011 reflections463 parameters5 restraintsH atoms treated by a mixture of independent and constrained refinementmax = 1.08 e Å−3                        Δρmin = −0.59 e Å−3                        ΔρAbsolute structure: Flack 1983, 2353 FrFlack parameter: 0.412 (7)                                 APEX2  used to solve structure: SHELXS97  I, global. DOI: 10.1107/S1600536811034787/su2303Isup2.hkl            Structure factors: contains datablock(s) I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


The NH2CH2CHBrCH2Br ligand contains a chiral carbon atom. The Fe—N bond length is 2.011 (3) Å and the Fe—Cp centroid distance is 1.7189 (5) Å. In the crystal, the ions are linked via two N—H⋯F interactions and a weak N—H⋯Br interaction.The title compound, [Fe(η DOI: 10.1107/S1600536812025925/fj2567Isup2.hklStructure factors: contains datablock(s) I. DOI:  crystallographic information; 3D view; checkCIF reportAdditional supplementary materials:


The water molecule at the apical position shows a long bond [Cu—O = 2.276 (2) Å]. The basal plane is formed by two N atoms of the 2,2′-bipyridine ligand and two carboxylate O atoms from a malonate group. The five-membered chelate ring is almost planar [maximum deviation = −0.006 (2) Å], while the six-membered chelate ring defined by the malonate ligand adopts a distorted boat conformation. In the crystal, CuII complex molecules and lattice water molecules are connected by O—H⋯O and C—H⋯O hydrogen bonds. The crystal packing is further stabilized by π–π interactions [centroid–centroid distances = 3.563 (2)–3.828 (2) Å].In the title compound, [Cu(C For rel al. 1998; Cui et  al. 2005. For rin al. 2005.4H4O4)(C10H8N2)(H2O)]·2H2O = 0.049wR(F2) = 0.119S = 1.053782 reflections242 parameters6 restraintsH atoms treated by a mixture of independent and constrained refinementmax = 0.97 e Å−3Δρmin = −0.52 e Å−3ΔρCrysAlis CCD  used to solve structure: SHELXS97  global, I. DOI: 10.1107/S1600536812024889/bt5931Isup2.hklStructure factors: contains datablock(s) I. DOI:  crystallographic information; 3D view; checkCIF reportAdditional supplementary materials:


The mean bond lengths of the two Ru complexes are Ru—C = 2.276 Å, Ru—P = 2.3816 Å, and Ru—Cl = 2.3924 Å. Both chloride ligands form only intramolecular C—H⋯Cl interactions. Seven weak intermolecular C—H⋯F interactions involving mainly arene H atoms consolidate the crystal packing, which reveals an approximate c/2 pseudo-translation relating the two independent Ru complex molecules.The asymmetric unit of the title compound, [FeRuCl(C DOI: 10.1107/S1600536811036506/kp2346Isup2.hkl            Structure factors: contains datablock(s) I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


The complex molecules are linked by intermolecular O—H⋯O hydrogen bonds and partly overlapping π–π interactions [centroid–centroid distance = 4.017 (2) Å] into a three-dimensional supramolecular network.In the title compound, [Zn(C DOI: 10.1107/S1600536811019519/hy2433Isup2.hkl            Structure factors: contains datablocks I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


The crystal packing is stabilized by N—H⋯O hydrogen bonds and π–π interactions [centroid–centroid distance = 3.576 (5) Å].The title salt, (C DOI: 10.1107/S1600536811024792/aa2014Isup2.hkl            Structure factors: contains datablock(s) I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


In the crystal, O—H⋯Cl, C—H⋯O and C—H⋯Cl hydrogen bonds and π–π contacts between the pyridine rings [centroid–centroid distances = 3.7236 (17) and 3.6026 (19) Å] stabilize the structure. Intramolecular C—H⋯O and C—H⋯Cl hydrogen bonds are also present.In the title compound, [VClO(C DOI: 10.1107/S1600536812040251/hy2588Isup2.hklStructure factors: contains datablock(s) I. DOI:  crystallographic information; 3D view; checkCIF reportAdditional supplementary materials:


The ZnII ion shows a distorted octahedral coordination geometry and is coordinated by two N atoms from two SCN− anions and four N atoms from two organic ligands. The L ligands act as bridging bis-chelating ligands with cis coordination modes at the ZnII ion. One-dimensional coordination polymers are arranged into layers by π–π stacking interactions between the imidazole rings of adjacent chains, with an interplanar distance of 3.46 (1) Å and centroid–centroid distances of 3.8775 (16) Å. One of the thiocyanate ligands is disordered over two positions with an occupancy factor of 0.564 (3) for the major component. The partially occupied water molecule forms an O—H⋯S hydrogen bond with the disordered thiocyanate group.The title one-dimensional coordination polymer, {[Zn(NCS) For coo al. 2004. For sim al. 2002; Luan et al. 2006. For the al. 2008.       2(C24H20N6)2]·0.28H2O = 0.038                           wR(F                           2) = 0.102                           S = 1.04                           4707 reflections362 parameters30 restraintsH-atom parameters constrainedmax = 0.38 e Å−3                        Δρmin = −0.33 e Å−3                        Δρ                                 SMART  used to solve structure: SHELXS97 (Sheldrick, 2008SHELXL97 (Sheldrick, 2008DIAMOND (Brandenburg & Putz, 2008SHELXL97.Data collection: 10.1107/S1600536810027571/gk2287sup1.cif            Crystal structure: contains datablocks I, global. DOI: 10.1107/S1600536810027571/gk2287Isup2.hkl            Structure factors: contains datablocks I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


Intramolecular C—H⋯O hydrogen bonds and intermolecular π–π stacking interactions between the pyridine rings [centroid–centroid distances = 3.637 (4) and 3.818 (4) Å] are present in the crystal structure.In the title compound, [ZnI DOI: 10.1107/S1600536810046763/hy2375Isup2.hkl            Structure factors: contains datablocks I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


One AgI atom is coordinated by two pyridine N atoms from two symmetry-related A ligands in a geometry slightly distorted from linear [N—Ag—N = 173.2 (3)°], forming a left-handed helical chain, while the other AgI atom is coordinated by two pyridine N atoms from two symmetry-related B ligands in a bent arrangement [N—Ag—N = 157.1 (3)°], forming a right-handed helical chain. Both helical chains have the same pitch length [10.4007 (7) Å], propagate along the b-axis direction and are alternately arranged via Ag⋯Ag [3.0897 (12) Å] and π–π stacking interactions [centroid–centroid distances = 3.564 (7) and 3.518 (6) Å], resulting in the formation of a two-dimensional supramolecular network extending parallel to the ab plane. Intermolecular N—H⋯O, C—H⋯O and C—H⋯F hydrogen-bonding interactions occur between the helical chains and the anions.In the asymmetric unit of the title polymeric complex, {[Ag(C I coordination polymers with dipyridyl ligands, see: Leong & Vittal ](CF3O3S) = 0.088wR(F2) = 0.238S = 1.095797 reflections415 parameters6 restraintsH-atom parameters constrainedmax = 2.70 e Å−3Δρmin = −1.89 e Å−3ΔρSMART  used to solve structure: SHELXS97  I, global. DOI: 10.1107/S1600536813016309/sj5332Isup2.hklStructure factors: contains datablock(s) I. DOI:  crystallographic information; 3D view; checkCIF reportAdditional supplementary materials:


I ions resulted in the formation of the polymeric title compound, {[Ag(C10H8N2)](C17H9F6O4)}n, in which the metal atoms are bridged by the 4,4′-bipyridine ligands, generating cationic chains extending along [010]. The dihedral angles between the benzene rings in the anion and the pyridine rings in the cation are 72.42 (9) and 9.36 (10)°, respectively. The molecular conformation of the anion is stabilized by intramolecular C—H⋯F hydrogen bonds. In the crystal, the anions interact with the cationic chains via C—H⋯O hydrogen bonds, forming layers parallel to (001), in which weak π–π stacking interactions [centroid–centroid distances = 3.975 (3)–4.047 (3) Å] involving the pyridine rings of adjacent 4,4′-bipyridine ligands are present. The planes are further assembled into a three-dimensional network by O—H⋯O hydrogen bonds.Assembly of the flexible dicarboxylic ligand 4-benzoate and 4,4′-bipyridine as co-ligand with Ag DOI: 10.1107/S1600536812015322/rz2731Isup2.hklStructure factors: contains datablock(s) I. DOI:  crystallographic information; 3D view; checkCIF reportAdditional supplementary materials:


II(C2H8N2)3]Cl2, was obtained unexpectedly as the product of an attempted solvothermal synthesis of cobalt selenide from the elements in the presence of NH4Cl in ethylenediamine solvent. The three chelate rings of the distorted octahedral [Co(C2H8N2)3]2+ complex cation adopt twisted conformations about their C—C bonds. The spread of cis-N—Co—N bond angles [80.17 (6)–98.10 (6)°] in the title compound is considerably greater than the equivalent data for [CoIII(C2H8N2)3]Cl3 . In the crystal, the components are linked by numerous N—H⋯Cl hydrogen bonds, generating a three-dimensional network in which the cationic complexes are stacked in columns along [010] and separated by columns of chloride anions.The title compound, [Co al. 2008. Angew.  III–tris-ethylenediamine complex with chloride counter-anions has been reported by Takamizawa et al. 3]Cl2 = 0.024wR(F2) = 0.059S = 1.062700 reflections232 parametersAll H-atom parameters refinedmax = 0.26 e Å−3Δρmin = −0.37 e Å−3ΔρAPEX2  used to solve structure: SHELXS97  I, global. DOI: Click here for additional data file.10.1107/S1600536813013135/hb7079Isup2.hklStructure factors: contains datablock(s) I. DOI:  crystallographic information; 3D view; checkCIF reportAdditional supplementary materials:


The cyano-bound 4-cyanopyridine molecule also is disordered across the inversion centre. The four N atoms of the pyrrole rings of the dianionic 5,10,15,20-tetraphenylporphyrin ligand occupy the equatorial sites of the octahedron [Mg—N = 2.0552 (10) and 2.0678 (11) Å] and the axial Mg— bond length is 2.3798 (12) Å. The crystal packing is stabilized by weak intermolecular C—H⋯π interactions.In the title complex, [Mg(C DOI: Click here for additional data file.10.1107/S1600536812049434/zs2246Isup2.hklStructure factors: contains datablock(s) I. DOI:  crystallographic information; 3D view; checkCIF reportAdditional supplementary materials:


It is built up from discrete [Zn{(CH3)2SO}6]2+ units connected through non-classical hydrogen bonds to linear I42− polyiodide anions (C—H⋯I = 3.168 Å). The ZnII ion in the cation has an octahedral coordination geometry, with all six Zn—O bond lengths being equivalent, at 2.111 (4) Å. The linear polyiodide anion contains a neutral I2 molecule weakly coordinated to two iodide ions.The title compound, [Zn{(CH DOI: 10.1107/S1600536813028377/fj2643Isup2.hklStructure factors: contains datablock(s) I. DOI:  crystallographic information; 3D view; checkCIF reportAdditional supplementary materials:


Each Mo2               4+ unit is equatorially coordinated by four pentafluorobenzoate groups, while the axial positions are occupied by two 4,4′-bipyridine molecules. The Mo—Mo bond length of 2.1227 (4) Å is representative of a dimolybdenum quadruple bond. An infinite linear chain parallel to [110] is formed by the Mo2               4+ unit coordinating axially to the two N atoms of the 4,4′-bipyridine ligand [Mo—N = 2.594 (2) Å]. The crystal packing shows molecules linked together into a three-dimensional network via Mo—N coordination interactions and weak π–π stacking interactions between perfluorophenyl rings [centroid–centroid distance = 3.7280 (3) Å and centroid-to-plane distance = 3.6103 (12) Å between two pentafluorophenyl rings]. In the title compound, [Mo DOI: 10.1107/S1600536811031734/jj2094Isup2.hkl            Structure factors: contains datablock(s) I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


The water molecules and 3,5-bis(trifluoromethyl)pyrazolide anions act as bridges between the potassium cations. Each potassium cation is surrounded by four O atoms [K—O = 2.705 (3)–2.767 (3) Å] and four F atoms [K—F = 2.870 (7)–3.215 (13) Å]. The water molecules and the 3,5-bis(trifluoromethyl)pyrazolide anions are connected by O—H⋯N hydrogen bonds, forming layers in the ab plane. All –CF3 groups show rotational disorder between two orientations each.The asymmetric unit of the title compound, [K(C DOI: 10.1107/S1600536810027133/cv2744Isup2.hkl            Structure factors: contains datablocks I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


The ReI atom is facially surrounded by three carbonyl ligands and a tridentate bis(pyridin-2-ylmethyl)amine ligand in a distorted octahedral environment. N—H⋯Br, O—H⋯Br, C—H⋯O and C—H⋯Br hydrogen bonds are present in the crystal structure and π–π stacking is also observed [centroid–centroid distances = 3.669 (1) Å and 4.054 (1) Å], giving rise to a three-dimentional network. The molecules pack in a head-to-head fashion along the ac plane.The title compound,  DOI: 10.1107/S1600536812019654/ru2033Isup2.hklStructure factors: contains datablock(s) I. DOI:  crystallographic information; 3D view; checkCIF reportAdditional supplementary materials:


All of the CuII atoms in the trinuclear centrosymmetric title complex are six-coordinated in a distorted octahedral geometry with N2O4 and N4O2 environments for the outer and central CuII atoms, respectively. Various interactions, including numerous O—H⋯O and C—H⋯O hydrogen bonds and C—O⋯π stacking of the pyridine and carboxylate groups [O⋯centroid distances = 3.669 (2) and 3.668 (2) Å] are observed in the crystal structure. The title compound, [Cu DOI: 10.1107/S1600536812022039/qm2066Isup2.hklStructure factors: contains datablock(s) I. DOI:  crystallographic information; 3D view; checkCIF reportAdditional supplementary materials:


Weak C—H⋯N and C—H⋯S hydrogen bonds between the 1-ethyl-4,4′-bipyridin-1-ium cations and mnt anions and weak π–π interactions between the pyridine rings of the cations [centroid–centroid distances = 3.808 (3) and 3.972 (3) Å] lead to a two-dimensional network parallel to (010).In the anion of the title compound, (C DOI: 10.1107/S1600536813015493/hy2630Isup2.hklStructure factors: contains datablock(s) I. DOI:  crystallographic information; 3D view; checkCIF reportAdditional supplementary materials:


The dihedral angle between the benzene rings is 36.86 (14)°. In the crystal, molecules are linked into inversion dimers by pairs of weak C—H⋯O hydrogen bonds. In addition, π–π [centroid–centroid distance = 3.7279 (16) Å] and weak C—H⋯π interactions are observed.In the title Schiff base complex, [Cu(C DOI: 10.1107/S1600536812033491/lh5504Isup2.hklStructure factors: contains datablock(s) I. DOI:  crystallographic information; 3D view; checkCIF reportAdditional supplementary materials:


The angles between the mean planes of the pyrrolo-indole ring and the phenylsulfonyl and p-toluenesulfonyl rings are 73.7 (6) and 80.6 (0)°, respectively. The dihedral angle between the mean planes of the two benzene rings is 78.7 (4)°. In the crystal, both classical N—H⋯O and non-classical C—H⋯O intermolecular hydrogen-bonding interactions are observed, as well as weak π–π interactions [centroid–centroid distances = 3.6258 (8) and 3.9298 (8) Å], which contribute to the stability of the packing.The title compound, C DOI: 10.1107/S1600536810039425/fl2319Isup2.hkl            Structure factors: contains datablocks I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


In the solid state, the second acidic proton of isophthalic acid is partially transferred to the imidazole N atom of the adeninium cation [refined O—H versus N—H ratio = 0.70 (11):0.30 (11)]. Through the partially transferred proton, the adeninium cation is strongly hydrogen bonded (N—H⋯O/O—H⋯N) to the isophthalate anion. This strong interaction is assisted by another N—H⋯O hydrogen bond originating from the adeninium NH2 group towards the isophthalate keto O atom, with an R22(8) graph-set motif. This arrangement is linked via N—H⋯O hydrogen bonds to the O atoms of the carboxylate group of an isophthalate anion. Together, these hydrogen bonds lead to the formation criss-cross zigzag isophthalate⋯adeninium chains lying parallel to (501) and (50-1). The adeninium cations and the isophthalate anions are arranged in infinite π stacks that extend along the c-axis direction [interplanar distance = 3.305 (3) Å]. Molecules are inclined with respect to this direction and within the stacks they are offset by ca. half a molecule each. Combination of the N—H⋯O and O—H⋯N hydrogen bonds with the π–π interactions forms infinitely stacked isophthalate⋯adeninium chains, thus leading to a two-dimensional supramolecular structure with parallel interdigitating layers formed by the π stacked isophthalate⋯adeninium chains. The DMF molecules of crystallization are bonded to the adeninium cations through strong N—H⋯O hydrogen bonds and project into the lattice space in between the anions and cations. There are also C—H⋯O hydrogen bonds present which, combined with the other interactions, form a three-dimensional network. The crystal under investigation was found to be split and was handled as if non-merohedrally twinned.In the title proton-transfer organic salt, C Åb = 46.05 (2) Åc = 3.7832 (18) ÅV = 6674 (5) Å3Z = 16Kα radiationMo −1μ = 0.11 mmT = 100 K0.55 × 0.15 × 0.04 mmBruker SMART APEX CCD diffractometerTmin = 0.730, Tmax = 1.000Absorption correction: multi-scan 2703 reflections with R[F2 > 2σ(F2)] = 0.088wR(F2) = 0.233S = 1.053888 reflections251 parameters2 restraintsH atoms treated my a mixture of independent and constrained refinementmax = 0.58 e Å−3Δρmin = −0.50 e Å−3ΔρAPEX2  used to solve structure: SHELXS97  I, New_Global_Publ_Block. DOI: 10.1107/S1600536813034971/su2677Isup2.hklStructure factors: contains datablock(s) I. DOI: Click here for additional data file.10.1107/S1600536813034971/su2677Isup3.cmlSupporting information file. DOI: CCDC reference:  crystallographic information; 3D view; checkCIF reportAdditional supporting information:


Four water O atoms in the equatorial plane around the ZnII ion [Zn—O = 2.089 (2) and 2.128 (2) Å] form a slightly distorted square-planar arrangement and the distorted octahedral geometry is completed by the two N atoms [Zn—N = 2.117 (2) Å] from two isonicotinamide ligands. In the anion, the carboxylate group is twisted from the attached benzene ring at 9.0 (2)°. In the crystal, a three-dimensional hydrogen-bonding network, formed by classical O—H⋯O and N—H⋯O and weak C—H⋯O hydrogen bonds, consolidates the crystal packing, which exhibits π–π stacking between the benzene and pyridine rings, with centroid–centroid distances of 3.458 (2) and 3.609 (2) Å. One of the two H atoms of each uncoordinating water molecule is disordered over two orientations with an occupancy ratio of 0.60:0.40.The asymmetric unit of the title compound, [Zn(C DOI: Click here for additional data file.10.1107/S1600536813006466/xu5683Isup2.hklStructure factors: contains datablock(s) I. DOI:  crystallographic information; 3D view; checkCIF reportAdditional supplementary materials:


In the crystal, the components are linked by O—H⋯O, N—H⋯O and C—H⋯O hydrogen bonds and weak aromatic π–π stacking [shortest centroid–centroid separation = 3.778 (2) Å] interactions. (001) layers of alternating organic cations and complex inorganic anions are apparent.In the title compound, (C DOI: 10.1107/S1600536814002530/hb7194Isup2.hklStructure factors: contains datablock(s) I. DOI: CCDC reference:  crystallographic information; 3D view; checkCIF reportAdditional supporting information:


The Fe atom and the phenolate ligand are disordered across the porphyrin ring with the two phenolates appearing to be roughly related by a center of symmetry. The occupancies of the two phenolate groups refined to 0.788 (3) for the major component and 0.212 (3) for the minor component. The structure shows extraordinary Fe displacements of 0.488 (4) (major) and 0.673 (4) Å (minor) from the 24-atom mean plane of the porphyrin. The Fe—Np distances range from 2.063 (4) to 2.187 (6) Å and the Fe—O distances are 1.903 (5) Å for major component and 1.87 (2) Å for minor component. The four phenyl groups attached to the porphyrin ring form dihedral angles of 63.4 (4), 49.6 (4), 62.4 (4), and 63.3 (4)°  with the three nearest C atoms of the porphyrin ring. The major and minor component phenolate groups form dihedral angles of 24.9 (4)° and 24.8 (4)°, respectively, with the four porphyrin N atoms. The Fe⋯Fe distance between the two iron(III) atoms of adjacent porphyrin molecules is 6.677 (3) Å. No close intermolecular interaction was observed. The crystal studied was twinned by inversion, with a major–minor component ratio of 0.53 (3):0.47 (3).The title compound, [Fe(C DOI: 10.1107/S160053681302607X/pk2492Isup2.hklStructure factors: contains datablock(s) I. DOI:  crystallographic information; 3D view; checkCIF reportAdditional supplementary materials:


The structure is isotypic with [CdBr2(C4H5N3O)2] . There are two interligand N—H⋯Br hydrogen bonds, generating two hydrogen-bonded rings stabilizing the coordination sphere. The complex aggregates, forming supramolecular chains, sheets and staircases through N—H⋯O and N—H⋯Br hydrogen bonding and π–π stacking interactions [centroid–centroid distance = 3.616 (2) Å].In the title complex, [ZnBr DOI: 10.1107/S1600536810049305/hg2756Isup2.hkl            Structure factors: contains datablocks I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


In the crystal, O—H⋯O, N—H⋯O and N—H⋯Cl hydrogen bonds link the complex cations and nitrate anions into a three-dimensional network. π–π interactions between the thiazole and imidazole rings and between the thiazole and benzene rings are observed [centroid–centroid distances = 3.592 (3) and 3.735 (3) Å].In the title compound, [NiCl(C DOI: 10.1107/S1600536812029728/hy2553Isup2.hklStructure factors: contains datablock(s) I. DOI:  crystallographic information; 3D view; checkCIF reportAdditional supplementary materials:


In the crystal, the complexes are linked into a three-dimensional supramolecular network by both O—H⋯O hydrogen-bonding interactions between water molecules and the uncoordinated carboxylate O atoms of neighboring molecules, and aromatic π–π stacking interactions between neighboring phenanthroline rings with centroid–centroid distances of 3.4654 (17) and 3.697 (2) Å.In the title complex, [Zn(C DOI: 10.1107/S1600536810049573/vm2055Isup2.hkl            Structure factors: contains datablocks I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


In the L ligand, the dihedral angle between benzoimidazole and benzotriazole ring systems is 10.8 (3)°. In the crystal, the complex molecules are connected by O—H⋯N hydrogen bonds; intermolecular π–π stacking is also observed [centroid–centroid distances of 3.668 (5) Å between triazole and benzene rings and 3.780 (5) Å between imidazole rings].In the title complex, [Cd(C DOI: Click here for additional data file.10.1107/S1600536813001827/xu5670Isup2.hklStructure factors: contains datablock(s) I. DOI:  crystallographic information; 3D view; checkCIF reportAdditional supplementary materials:


The dimethyl sulfoxide solvent molecules and CuII complex molecules are linked by O—H⋯O hydrogen bonding. In addition, C—H⋯O contacts and π–π interactions [centroid–centroid distance = 3.590 (1) Å] occur.In the title complex, [Cu(C DOI: 10.1107/S1600536811003424/bt5466Isup2.hkl            Structure factors: contains datablocks I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


The two essentially planar 2,1,3-benzoselenadiazole ligands [maximum deviations = 0.012 (2) and 0.030 (2) Å] are approximately coplanar [dihedral angle = 6.14 (6)°]. In the crystal, short intermolecular Se⋯Br, Se⋯N and N⋯N interactions are observed. These short interactions and intermolecular C—H⋯Br hydrogen bonds link the complex molecules into two-dimensional arrays parallel to the ac plane.In the title complex, [CuBr DOI: 10.1107/S160053681005422X/sj5081Isup2.hkl            Structure factors: contains datablocks I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


The anion is an eight-coordinate complex with a square-antiprismatic geometry around the BiIII atom. In the crystal, extensive O—H⋯O and N—H⋯O hydrogen bonds, as well as ion pairing, C=O⋯π interactions [O⋯centroid distance = 3.583 (5) Å], π–π stacking [centroid–centroid distance = 3.864 (3) Å], and C—H⋯π and C—H⋯O interactions, play an important role in the formation and stabilization of the three-dimensional supramolecular structure.The asymmetric unit of the ionic title compound, (C DOI: 10.1107/S160053681202630X/su2401Isup2.hklStructure factors: contains datablock(s) I. DOI:  crystallographic information; 3D view; checkCIF reportAdditional supplementary materials:


An intramolecular C—H⋯O hydrogen bond occurs. The crystal structure is stabilized by C—H⋯Br hydrogen bonds and π–π contacts between the pyridine rings [centroid–centroid distances = 3.582 (5) and 3.582 (5) Å].In the title compound, [CdBr DOI: 10.1107/S1600536812033168/hy2573Isup2.hklStructure factors: contains datablock(s) I. DOI:  crystallographic information; 3D view; checkCIF reportAdditional supplementary materials:


The metal atom is in a distorted tetrahedral coordination environment with the two S atoms from two thiourea ligands and two O atoms from two acetate anions as the coordinating atoms. All H atoms of the thiourea ligands are involved in N—H⋯O and N—H⋯S hydrogen bonds, leading to a three-dimensional network.The title compound, [Co(CH II compound, see: Cavalca et al. 2(CH4N2S)2] = 0.016wR(F2) = 0.041S = 1.043087 reflections190 parametersH atoms treated by a mixture of independent and constrained refinementmax = 0.35 e Å−3Δρmin = −0.19 e Å−3ΔρAPEX2  I, global. DOI: 10.1107/S1600536814002074/sj5387Isup2.hklStructure factors: contains datablock(s) I. DOI: CCDC reference:  crystallographic information; 3D view; checkCIF reportAdditional supporting information:


The NiII atom exhibits a slightly distorted square-planar coordination geometry. In the crystal, the water molecule links anions and cations into a three-dimensional network via O—H⋯N, O—H⋯S and O—H⋯O hydrogen bonds. The structure is further stabilized by weak S⋯π contacts [S⋯centroid = 3.8047 (9) Å] and π–π stacking interactions [centriod–centroid distance = 3.8653 (7) Å].In the title ion-pair complex, (C DOI: 10.1107/S1600536811045430/rz2659Isup2.hkl            Structure factors: contains datablock(s) I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


II atom in the title complex, [Cd(NO3)(C18H40N4)]NO3·0.5H2O, is coordinated within a cis-N4O2 donor set provided by the tetradentate macrocyclic ligand and two O atoms of a nitrate anion; the coordination geometry is distorted octahedral. The lattice water molecule is located on a twofold rotation axis. N—H⋯O hydrogen bonds and weak C—H⋯O interactions link the complex cations into a supramolecular layer in the bc plane. Layers are connected by O—H⋯O hydrogen bonds between the lattice water molecule and the non-coordinating nitrate anion, as well as by weak C—H⋯O contacts.The Cd DOI: 10.1107/S160053681201238X/xu5483Isup2.hklStructure factors: contains datablock(s) I. DOI:  crystallographic information; 3D view; checkCIF reportAdditional supplementary materials:


The Pd atom is located on an inversion centre, and thus the asymmetric unit contains one half of the complex and the PdN2Cl2 unit is exactly planar. The dihedral angle between the PdN2Cl2 unit and the acridine ligand is 84.66 (6)°. In the crystal, the complex molecules are stacked in columns along the a axis connected by C—H⋯Cl hydrogen bonds, forming chains along [110]. In the columns, numerous intermolecular π–π interactions between the six-membered rings are present, the shortest ring centroid–centroid distance being 3.722 (4) Å.In the title complex, [PdCl X            2(acr)2] , see: Ha 2] = 0.059                           wR(F                           2) = 0.107                           S = 0.98                           2124 reflections142 parametersH-atom parameters constrainedmax = 0.83 e Å−3                        Δρmin = −0.66 e Å−3                        Δρ                                 SMART  used to solve structure: SHELXS97  global, I. DOI: 10.1107/S1600536811053335/bq2326Isup2.hkl            Structure factors: contains datablock(s) I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


The equatorial positions are occupied by two N atoms from two 2,2′-bipyridyl ligands [Fe—N = 2.121 (5) and 2.147 (5) Å] and two Cl atoms [Fe—Cl = 2.220 (2) and 2.2074 (18) Å]. Weak intermolecular C—H⋯O and C—H⋯Cl hydrogen bonds and C—H⋯π interactions consolidate the crystal packing.In the crystal structure of the title compound, [FeCl DOI: 10.1107/S1600536811016035/zq2098Isup2.hkl            Structure factors: contains datablocks I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


The resulting CdN3O4 coordination polyhedron approximates to a very distorted pentagonal bipramid with one O and one N atom in axial positions. One of the ABTC ligands is bridging to an adjacent metal atom, generating an infinite chain propagating in [100]. A three-dimensional network is constructed from N—H⋯O and N—H⋯N hydrogen bonds and aromatic π–π stacking interactions [centroid–centroid separations = 3.641 (2) and 3.682 (3) Å].In the title coordination polymer, [Cd(C DOI: 10.1107/S160053681201642X/hb6715Isup2.hklStructure factors: contains datablock(s) I. DOI:  crystallographic information; 3D view; checkCIF reportAdditional supplementary materials:


Each CuI cation is in a distorted tetrahedral coordination environment defined by two iodide anions and two nitrogen atoms from two individual HIPy ligands. Two CuI atoms are connected by two HIPy ligands to form a dimer and these dimers are further bridged through the iodide atoms, leading to a chain structure extending parallel to [100]. Moreover, intermolecular N—H⋯I hydrogen bonds and weak π–π stacking interactions  between pyridyl rings link the chains into a two-dimensional supramolecular network in the ac plane.The title polymeric compound, [Cu N-heterocyclic carboxylic acid ligands, see: Chen & Tong 2] = 0.031                           wR(F                           2) = 0.080                           S = 1.06                           1682 reflections118 parametersH-atom parameters constrainedmax = 0.86 e Å−3                        Δρmin = −0.69 e Å−3                        Δρ                                 APEX2  used to solve structure: SHELXS97  I, global. DOI: 10.1107/S1600536811033605/zl2401Isup2.hkl            Structure factors: contains datablock(s) I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


The dihedral angle between the triazole and pyridine rings is 23.15 (12)°. In the crystal, molecules are linked by N—H⋯N and O—H⋯S hydrogen bonds. Offset π–π stacking between parallel pyridine rings of adjacent molecules is also observed, the centroid–centroid distance being 3.6319 (14) Å.In the title compound, [Cd(NCS) DOI: 10.1107/S1600536812032473/xu5596Isup2.hklStructure factors: contains datablock(s) I. DOI:  crystallographic information; 3D view; checkCIF reportAdditional supplementary materials:


The anion bears two nine-coordinate CeIII ions, each with a distorted tricapped trigonal–prismatic geometry. In the crystal, intermolecular C—H⋯O, N—H⋯O and O—H⋯O hydrogen bonds, as well as π–π interactions with centroid–centroid distances of 3.514 (3) Å connect the various components into a supramolecular structure.The title compound, {(C DOI: 10.1107/S1600536811004995/hy2405Isup2.hkl            Structure factors: contains datablocks I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


The O—Al—N bite angle of the chelating ligand is 94.14 (9)°. The O—C—C—C—N backbone of the ligand is nearly coplanar (r.m.s. deviation = 0.029 Å) and the Al atom deviates significantly from the mean plane by 0.525 (3) Å. In the crystal, weak intermolecular C—H⋯O interactions are observed.The molecular structure of the title compound, [Al(CH DOI: 10.1107/S1600536812005880/zq2142Isup3.hklStructure factors: contains datablock(s) I. DOI: 10.1107/S1600536812005880/zq2142Isup4.cdxSupplementary material file. DOI:  crystallographic information; 3D view; checkCIF reportAdditional supplementary materials:


II complex, [Mn(C7H4BrO2)2(C10H14N2O)2(H2O)2], the MnII cation is located on an inversion center and coordinated by two diethylnicotinamide (DENA) ligands, two 4-bromobenzoate (PBB) anions and two water molecules in a distorted octahedral geometry. The dihedral angle between the carboxylate group and the adjacent benzene ring is 3.25 (14)°. In the molecule, the pyridine ring and the benzene ring are oriented at a dihedral angle of 77.24 (5)°. In the crystal, intermolecular C—H⋯O hydrogen bonds link the molecules into a two-dimensional network. Weak intermolecular C—H⋯O hydrogen bonds and π–π interactions between the pyridine rings of neighbouring molecules [centroid–centroid distance = 3.537 (1) Å] further consolidate the crystal packing. In the crystal structure of the title Mn N,N-diethylnicotinamide, see: Bigoli et al. 2(C10H14N2O)2(H2O)2] = 0.026                           wR(F                           2) = 0.073                           S = 1.09                           4616 reflections233 parameters2 restraintsH atoms treated by a mixture of independent and constrained refinementmax = 0.42 e Å−3                        Δρmin = −0.39 e Å−3                        Δρ                                 APEX2  used to solve structure: SHELXS97  I, global. DOI: 10.1107/S1600536811031412/xu5285Isup2.hkl            Structure factors: contains datablock(s) I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


The six Ag atoms form a distorted octahedron, with Ag⋯Ag distances in the range 2.933 (1)–3.401 (1) Å. Each Ag atom is surrounded by one N atom and two thiolate S atoms from two deprotonated 2-hydroxy-1-naphthaldehyde thiosemicarbazone ligands. Each ligand coordinates three Ag atoms via a bridging thiolate S atom and a monodentate N atom, thus two Ag3S3 hexagonal rings are linked together. Two dimethylformamide solvent molecules are located in four sets of sites with half-occupancy and form O⋯H—N hydrogen bonds to the complex molecule. Intramolecular O—H⋯N hydrogen bonds are also present. The discrete hexanuclear clusters are further linked through π–π interactions into layers parallel to (001), the shortest distance between the centroids of aromatic rings being 3.698 (2) Å.In the title compound, [Ag DOI: Click here for additional data file.10.1107/S1600536812050155/yk2079Isup2.hklStructure factors: contains datablock(s) I. DOI:  crystallographic information; 3D view; checkCIF reportAdditional supplementary materials:


The four nearest O atoms around each CuII ion form a distorted square-planar arrangement, the distorted square-pyramidal coordination being completed by the O atom of the water molecule at a distance of 2.1525 (16) Å. The dihedral angle between the benzene ring and the carboxylate group is 25.67 (13)° in one of the independent IB ligands and 6.44 (11)° in the other. The benzene rings of the two independent IB ligands are oriented at a dihedral angle of 86.61 (7)°. In the crystal, O—H⋯O interactions link the molecules into a two-dimensional network. π–π contacts between the benzene rings [centroid–centroid distances = 3.810 (2) and 3.838 (2) Å] may further stabilize the structure.In the centrosymmetric binuclear title complex, [Cu N,N-diethylnicotinamide, see: Bigoli et al. 4(H2O)2] = 0.019wR(F2) = 0.045S = 1.163987 reflections207 parameters2 restraintsH atoms treated by a mixture of independent and constrained refinementmax = 0.61 e Å−3Δρmin = −0.66 e Å−3ΔρAPEX2  used to solve structure: SHELXS97  I, global. DOI: 10.1107/S1600536812010367/bq2345Isup2.hklStructure factors: contains datablock(s) I. DOI:  crystallographic information; 3D view; checkCIF reportAdditional supplementary materials:


IIMnIII               2(C11H13NO4)2(CH3CO2)4(H2O)2]·2CH3CN·2H2O, there are two MnIII and one MnII atoms. The MnII atom lies on an inversion center and the MnIII—MnII—MnIII angle is therefore 180°, as required by crystallographic symmetry. The MnIII and MnII atoms are six-coordinated in a distorted octahedral geometry. In the crystal, complex molecules and solvent molecules are linked into a three-dimensional network by O—H⋯O and O—H⋯N hydrogen-bonding interactions. In the title complex, [Mn DOI: 10.1107/S1600536811027899/pv2425Isup2.hkl            Structure factors: contains datablock(s) I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


In the complex, the MnII ion is six-coordinated in a considerably distorted octahedral environment defined by four N atoms of the two chelating 2,2′-bipyrimidine (bpym) ligands, one I− anion and one O atom of a water ligand. As a result of the different trans effects of the I and O atoms, the Mn—N bond trans to the I atom is slightly longer than the Mn—N bond trans to the O atom. The dihedral angle between the least-squares planes of the two bpym ligands [maximum deviation = 0.088 (4) Å] is 76.48 (6)°. In the crystal, the complex cation, the anion and the solvent water molecules are linked by intermolecular O—H⋯O, O—H⋯I and O—H⋯N hydrogen bonds.The asymmetric unit of the title compound, [MnI(C II complexes, see: Hong et al. 2(H2O)]I·2H2O = 0.037                           wR(F                           2) = 0.096                           S = 1.05                           5707 reflections271 parametersH-atom parameters constrainedmax = 0.97 e Å−3                        Δρmin = −1.15 e Å−3                        Δρ                                 SMART  used to solve structure: SHELXS97  global, I. DOI: 10.1107/S1600536811037810/aa2026Isup2.hkl            Structure factors: contains datablock(s) I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


As a result of the different trans effects of Br, N and O atoms, the Mn—N bond trans to the Br atom is slightly longer than the Mn—N bond trans to the N or O atoms. In the crystal, the dpa ligands are not planar, the dihedral angles between the two pyridine rings being 29.2 (4) and 28.2 (3)°. The complex cations and the Br− anions are linked by intermolecular O—H⋯Br and N—H⋯Br hydrogen bonds. Intermolecular π–π interactions are present between the pyridine rings, with a centroid–centroid distance of 3.793 (4) Å.In the title compound, [MnBr(C II complexes with a di-2-pyridylamine ligand, see: Bose et al. 2(H2O)]Br = 0.057                           wR(F                           2) = 0.174                           S = 0.96                           4215 reflections271 parametersH-atom parameters constrainedmax = 1.02 e Å−3                        Δρmin = −1.02 e Å−3                        Δρ                                 SMART  used to solve structure: SHELXS97  global, I. DOI: 10.1107/S1600536811048100/hy2487Isup2.hkl            Structure factors: contains datablock(s) I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


The coordination about each Rb atom is completed by a monodentate water molecule and a phenolic O-atom donor which gives a bridging extension [Rb—O range = 3.116 (7)–3.135 (5) Å]. The polymeric structure is stabilized by intermolecular water O—H⋯Ocarboxylate hydrogen bonds and weak inter-ring π–π interactions [minimum ring centroid separation = 3.620 (4) Å]. An intramolecular O—H⋯O hydrogen bond between phenol and carboxylate groups is also present.In the structure of title compound, [Rb(C DOI: 10.1107/S1600536811037561/nk2111Isup2.hkl            Structure factors: contains datablock(s) I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


These chains are further extended into a three-dimensional network via O—H⋯O hydrogen-bonding interactions and interchain π–π stacking interactions [centroid–centroid distance = 3.662 (2) Å].In the title compound, [Co DOI: 10.1107/S1600536811019970/sj5153Isup2.hkl            Structure factors: contains datablock(s) I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


The central five-membered ring (Pro2) of the peptide molecule has a disordered envelope conformation [occupancy ratio 0.879 (2):0.121 (2)] with the envelope flap atom, the central C atom of the three ring methylene groups, lying on alternate sides of the mean ring plane. The terminal five-membered ring (Pro4) also adopts an envelope conformation with the C atom of the methylene group closest to the carboxylic acid function as the envelope flap, and the six-membered tetrahydropyrane ring shows a chair conformation. The tetrapeptide exists in a helical conformation, stabilized by an intramolecular hydrogen bond between the amide N—H group of the heterocyclic α-amino acid Thp and the amide O atom of the 4-methoxybenzoyl group. This interaction has a graph set motif of S(10) and serves to maintain a fairly rigid β-turn structure. In the crystal, the terminal hydroxy group forms a hydrogen bond with the amide O atom of Thp of a neighbouring molecule, and the amide N—H group at the opposite end of the molecule forms a hydrogen bond with the amide O atom of Thp of another neighbouring molecule. The combination of both intermolecular interactions links the molecules into an extended three-dimensional framework.The asymmetric unit of the title compound, C Åb = 13.7414 (2) Åc = 21.1929 (3) ÅV = 3162.48 (7) Å3Z = 4Kα radiationMo −1μ = 0.16 mmT = 160 K0.28 × 0.20 × 0.18 mmNonius KappaCCD area-detector diffractometer53400 measured reflections9238 independent reflectionsI > 2σ(I)7711 reflections with Rint = 0.044R[F2 > 2σ(F2)] = 0.042wR(F2) = 0.103S = 1.029231 reflections433 parameters21 restraintsH atoms treated by a mixture of independent and constrained refinementmax = 0.28 e Å−3Δρmin = −0.33 e Å−3ΔρAbsolute structure: Flack & Bernardinelli 1999, 2000 ▶,Flack parameter: −0.02 (8)COLLECT  I, global. DOI: Click here for additional data file.10.1107/S1600536813004546/nc2305Isup2.hklStructure factors: contains datablock(s) I. DOI: Click here for additional data file.10.1107/S1600536813004546/nc2305Isup3.cdxSupplementary material file. DOI: Click here for additional data file.10.1107/S1600536813004546/nc2305Isup4.cmlSupplementary material file. DOI:  crystallographic information; 3D view; checkCIF reportAdditional supplementary materials:


In the crystal structure, intermolecular O—H⋯O hydrogen bonds link the molecules into centrosymmetric dimers, and π–π interactions  link these dimers into layers parallel to the ac plane. Weak intermolecular C—H⋯O interactions further consolidate the crystal packing.In the title molecule, C DOI: 10.1107/S1600536810028394/cv2747Isup2.hkl            Structure factors: contains datablocks I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


The bis(diphenylphosphanyl)ethane ligand bridges an Ru—Ru bond and the monodentate stibine ligand bonds to the third Ru atom. Both the stibine and phosphine ligands are equatorial with respect to the Ru3 triangle. Additionally, each Ru atom carries one equatorial and two axial terminal carbonyl ligands. The three stibine-substituted benzene rings make dihedral angles of 38.7 (3), 71.5 (3) and 70.0 (3)° with each other in molecule A whereas these angles are 83.9 (3), 88.2 (3) and 56.8 (3)° in molecule B. Similarly, the dihedral angles between the two benzene rings are 80.7 (3) and 87.6 (3)° for the two diphenylphosphanyl groups in molecule A and 84.0 (3) and 72.6 (4)° in molecule B. In the crystal, molecules are linked into tetramers via intermolecular C—H⋯O hydrogen bonds. Weak intermolecular C—H⋯π interactions further stabilize the crystal structure.The asymmetric unit of the title  DOI: 10.1107/S1600536810054218/sj5087Isup2.hkl            Structure factors: contains datablocks I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


The Sn—Cl bond [2.366 (2) Å] trans to nitrogen is shorter than the others [2.438 (2) and 2.414 (2) Å]. The N—Sn—N angle [76.19 (11)°] is smaller than the O—Sn—N angle [87.89 (10)°] in the Schiff base ligand. No classical intermolecular hydrogen-bonding interactions are observed. The crystal packing exhibits π–π stacking interactions, with a distance of 3.595 (2) Å between the centroids of the phenolate ring and the benzene ring of the quinoline group of inversion-related molecules.In the title compound, [Sn(C For a related structure, see: Takano & Shibahara 2008.20H19N2O3)Cl3] = 0.042wR(F2) = 0.101S = 1.045989 reflections292 parametersH-atom parameters constrainedmax = 1.51 e Å−3Δρmin = −1.24 e Å−3ΔρCrystalClear CrystalClear; data reduction: CrystalClear; program(s) used to solve structure: SIR2004  global, I. DOI: 10.1107/S1600536812002528/pk2385Isup2.hklStructure factors: contains datablock(s) I. DOI:  crystallographic information; 3D view; checkCIF reportAdditional supplementary materials:


II title complex, [Ni(C7H4FO2)2(C6H6N2O)2(H2O)2], the NiII atom, located on an inversion center, is coordinated by two nicotinamide and two 4-fluorobenzoate ligands and two water molecules in a distorted N2O4 octahedral geometry. The dihedral angle between the carboxylate group and the adjacent benzene ring is 8.95 (8)°, while the pyridine ring and the benzene ring are oriented at a dihedral angle of 75.01 (7)°. The water molecule links the adjacent carboxylate O atom via an intramolecular O—H⋯O hydrogen bond. In the crystal, O—H⋯O, N—H⋯O, C—H⋯O and C—H⋯F hydrogen bonds link the molecules into a three-dimensional network. π–π stacking between parallel pyridine rings [centroid–centroid distance = 3.7287 (11) Å] is also observed.In the mononuclear Ni N,N-diethylnicotinamide, see: Bigoli et al. 2(C6H6N2O)2(H2O)2] = 0.030                           wR(F                           2) = 0.077                           S = 1.04                           3220 reflections203 parametersH atoms treated by a mixture of independent and constrained refinementmax = 0.46 e Å−3                        Δρmin = −0.57 e Å−3                        Δρ                                 APEX2  used to solve structure: SHELXS97  I, global. DOI: 10.1107/S1600536811044771/xu5359Isup2.hkl            Structure factors: contains datablock(s) I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


The AgI ion lies on a twofold rotation axis. The primary structure consists of a one-dimensional coordination polymer formed by the AgI ions and the bipyridyl azine ligand in which there is an inversion center at the mid-point of the N—N bond. The nitrite anion interacts with the AgI ion through a chelating μ2 interaction involving both O atoms. In the crystal, the coordination chains are parallel and interact through Ag⋯π [3.220 (2) Å] and π–π [3.489 (3) Å] interactions.The asymmetric unit of the title compound, [Ag(NO For the al. 2005. For nit al. 2005; Blake e al. 1999; Cingola al. 1999; Flörke  al. 1998; Tong et al. 2002.       2)(C14H14N4)] = 0.023                           wR(F                           2) = 0.048                           S = 1.05                           1693 reflections102 parametersH-atom parameters constrainedmax = 0.44 e Å−3                        Δρmin = −0.44 e Å−3                        Δρ                                 DENZO  used to solve structure: SIR92  global, I. DOI: 10.1107/S1600536811028546/lh5278Isup2.hkl            Structure factors: contains datablock(s) I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


The PdII cations are bridged by the S atoms of two benzenethiolate ligands with different Pd—S distances [2.2970 (11) and 2.3676 (11) Å]. The coordination of the metal atom is completed by a chloride anion [2.3383 (11) Å] and a triphenylphosphane ligand [2.2787 (11) Å]. Weak C—H⋯Cl interactions are present between complex molecules and the CHCl3 solvent molecule. The latter is disordered over two positions in a 0.792 (8):0.208 (8) ratio. The crystal under investigation was found to be twinned by nonmerohedry, with a fraction of 73.4 (1)% for the major twin component.The title compound, [Pd DOI: 10.1107/S1600536813019806/wm2753Isup2.hklStructure factors: contains datablock(s) I. DOI:  crystallographic information; 3D view; checkCIF reportAdditional supplementary materials:


V compound, [Nb2(C44H28N4)2O3], each Nb atom is seven-coordinated with three bridging O atoms and four N atoms from a chelating tetraphenylporphyrinate anion. The Nb—O bond lengths range from 1.757 (6) to 2.331 (6) Å, and the average (niobium–pyrrole N atom) distance is 2.239 Å. In the dinuclear molecule, the Nb⋯Nb separation is 2.8200 (8) Å, and the dihedral angle between the two porphyrinate mean planes is 5.4 (1)°. Weak intermolecular C—H⋯π interactions are present in the crystal structure.In the title dinuclear Nb DOI: 10.1107/S1600536811020538/xu5216Isup2.hkl            Structure factors: contains datablock(s) I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


The methoxide ligands form an asymmetric bridge between the two TiIV atoms [Ti—O bond lengths of 1.9794 (12) and 2.0603 (12) Å] with the two phenolato ligands occupying the remaining basal sites [Ti—O 1.8218 (11) and 1.8135 (11) Å]. The Ti—O—C phenolato bond angles are similar at 161.24 (10) and 160.66 (11)°. The methyl ligand attached to the metal atom has a Ti—C bond length of 2.0878 (17) Å.The molecule of the title compound, [Ti DOI: 10.1107/S1600536813025634/gg2122Isup2.hklStructure factors: contains datablock(s) I. DOI:  crystallographic information; 3D view; checkCIF reportAdditional supplementary materials:


The EuIII ion is eight-coordinated by two O atoms from two Hbdc ligands, three O atoms from two H2bdc ligands and three water molecules, showing a distorted square-antiprismatic geometry. The EuIII ions are bridged by the carboxylate groups of the Hbdc and H2bdc ligands, forming a chain along [110], with an Eu⋯Eu separation of 5.4594 (3) Å. These chains are further connected by intermolecular O—H⋯O, N—H⋯O and N—H⋯N hydrogen bonds, as well as π–π interactions between the imidazole and benzene rings , into a three-dimensional supramolecular network.In the title one-dimensional coordination polymer, {[Eu(C H-benzimidazole-5,6-dicarboxylate complexes, see: Fu et al. (C9H5N2O4)(H2O)3]·2H2O = 0.024                           wR(F                           2) = 0.057                           S = 1.04                           3711 reflections328 parametersH atoms treated by a mixture of independent and constrained refinementmax = 0.63 e Å−3                        Δρmin = −0.67 e Å−3                        Δρ                                 APEX2  used to solve structure: SHELXS97  I, glogal. DOI: 10.1107/S1600536811033496/hy2459Isup2.hkl            Structure factors: contains datablock(s) I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


In the crystal, π–π interactions [centroid–centroid distance = 3.838 (1) Å] and C—H⋯Cl hydrogen bonds link adjacent molecules into a chain structure along [101].In the title compound, [CuCl DOI: 10.1107/S160053681101333X/ng5145Isup2.hkl            Structure factors: contains datablocks I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


The apical PbII atom of each pyramid is 1.33059 (3) Å above the basal S4 plane. The metal atom is surrounded by two chelating dithiophosphonate ligands binding through the S-donor atoms. The ligands are anisobidentate as the pyramid is comprised of Pb—S bond lengths that vary substantially , clearly indicating two short and two longer bond lengths. The P—S bond lengths are also paired as shorter [1.9959 (9) and 1.9877 (8) Å] and slightly longer [2.0115 (9) and 2.0245 (9) Å], indicating an anisobidentate nature of the ligand whereby the shorter P—S bond has more double-bond character than the other. The S—Pb—S (chelating) bond angles range from 71.841 (18) to 72.692 (19)°, whilst the Pb—S—P bond angles range from 84.70 (3) to 90.51 (3)°.The title compound, [Pb(C DOI: Click here for additional data file.10.1107/S1600536812046818/gk2529Isup2.hklStructure factors: contains datablock(s) I. DOI:  crystallographic information; 3D view; checkCIF reportAdditional supplementary materials:


The Fe atom is slightly closer to the substituted cyclopentadienyl ring, with an Fe–centroid distance of 1.6374 (3) Å [1.6494 (3) Å for the unsubstituted ring]. The amide group is essentially coplanar with the substituted cyclopentadienyl ring, with an N—C(O)—C—C torsion angle of 2.3 (3)°.In the title compound, [Fe(C DOI: 10.1107/S1600536811026341/fj2441Isup2.hkl            Structure factors: contains datablock(s) I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


The four Fe—N bond lengths range from 1.9142 (12) to 1.9579 (11) Å, while the Fe—P bonds are 2.2452 (4) and 2.2506 (4) Å [P—Fe—P = 165.523 (14)°], consistent with FeII in a low-spin state. Unlike related Fe PNP complexes based on 2,6-diaminopyridine, the BF4 anions are not hydrogen bonded to the two NH groups of the pincer ligand but show instead anion–π interactions with the triazine ring and acetonitrile molecules in addition to ten C—H⋯F interactions. Most remarkable among these is an anion–π(triazine) interaction with a short distance of 2.788 (2) Å between one F and the centroid of the π-acidic triazine ring. The corresponding shortest distance between this F atom and a triazine carbon atom is 2.750 (2) Å. The two NH groups of the pincer ligand donate N—H⋯N hydrogen bonds to the triazine N atom of a neighbouring complex and to an uncoordinated acetonitrile molecule. This last molecule is in a side-on head-to-tail association with the second uncoordinated acetonitrile at C⋯N distances of 3.467 (2) and 3.569 (2) Å. In contrast to several related compounds with diaminopyridine- instead of diaminotriazine-based PNP ligands, the title crystal structure is remarkably well ordered. This suggests that the diaminotriazine moiety exerts notable crystal structure stabilizing effects.In the title compound, [Fe(CH DOI: 10.1107/S1600536811049804/gk2437Isup2.hkl            Structure factors: contains datablock(s) I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


The HfIV and Si atoms lie on the rotation axis with all other atoms being in general positions. The HfIV atom is six-coordinated by two N atoms from the N2,N2′-(dimethylsilanediyl)bis(N-tert-butyl-3-methylbenzimidamidate) ligand and four Cl− ions in a slightly distorted octahedral geometry. The two amidinate moieties are connected through the central Si atom with Si—N bond length of 1.762 (3) Å, generating the characteristic N—C—N—Si—N—C—N skeleton of a silyl-linked ansa-bis(amidine) species.The symmetric title molecule, [Hf(C Cl4] = 0.028wR(F2) = 0.061S = 1.022920 reflections169 parametersH-atom parameters constrainedmax = 0.53 e Å−3Δρmin = −0.29 e Å−3ΔρSMART  used to solve structure: SHELXS97  I, global. DOI: 10.1107/S1600536813030328/sj5366Isup2.hklStructure factors: contains datablock(s) I. DOI:  crystallographic information; 3D view; checkCIF reportAdditional supplementary materials:


In the cation, the pyridinium rings attached to the central 1-azaniumyl-2-hydroxyethane fragment show an anti conformation, as indicated by the central C—C—C—C torsion angle of −178.1 (4)°, and they are inclined to one another by 25.7 (2)°. In the crystal, the cations and anions are linked through N—H⋯Cl and O—H⋯Cl hydrogen bonds. There are also π–π contacts [centroid–centroid distance = 3.788 (3) Å] and a number of C—H⋯O and C—H⋯Cl interactions are present, consolidating the formation of a three-dimensional structure.The asymmetric unit of the title compound, (C DOI: Click here for additional data file.10.1107/S1600536812050817/su2540Isup2.hklStructure factors: contains datablock(s) I. DOI:  crystallographic information; 3D view; checkCIF reportAdditional supplementary materials:


II atom in the title compound, [Zn(C5H10NS2)2(C12H8N2)], exists in a distorted cis-octahedral N2S4 donor set defined by two chelating dithiocarbamate anions as well as a 1,10-phenanthroline ligand. Each of the ligands coordinates in a symmetric mode. The crystal packing is stabilized by weak C—H⋯S, C—H⋯π(ZnS2C) and π–π [ring centroid distance between centrosymmetrically related pyridyl rings = 3.5955 (13) Å] interactions.The Zn DOI: 10.1107/S1600536811012499/hb5835Isup2.hkl            Structure factors: contains datablocks I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


A zigzag chain structure is formed, extending along (001). Each chain is surrounded by three others which are interconnected through weak C=O⋯πpyridyl [O⋯centroid = 2.999 (3) Å] and πpyridyl–πpyridyl interactions [minimum ring centroid separation = 4.014 (2) Å], giving a three-dimensional framework. In the title polymer, [ZnCl DOI: 10.1107/S160053681104671X/zs2159Isup2.hkl            Structure factors: contains datablock(s) I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


The ZnII atom is coordinated by three O atoms from two 1-naphthylacetate ligands, one monodentate and the other asymmetric bidentate chelate, and two N atoms from a 5,5′-dimethyl-2,2′-bipyridine ligand, giving an irregular environment. In the crystal, the complex molecules are interlinked through the water molecule by O—H⋯Ocarboxylate hydrogen bonds, together with weak C—H⋯O and bipyridine ring π–π stacking interactions [ring centroid separation = 3.761 (2) Å], giving a two-dimensional network structure.In the title compound, [Zn(C DOI: 10.1107/S1600536811013353/zs2105Isup2.hkl            Structure factors: contains datablocks I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


In the cluster, the CaII atom is connected to two S atoms of an Fe2S2 core [Ca—S = 2.7463 (8) and 2.7523 (8) Å]. No Fe—Ca bonds are formed [Fe⋯Ca = 3.6708 (6) and 3.5802 (6) Å]. There are five close C–H⋯O–C contacts in the crystal structure.Reaction between [Fe DOI: Click here for additional data file.10.1107/S1600536812048039/zl2517Isup2.hklStructure factors: contains datablock(s) I. DOI:  crystallographic information; 3D view; checkCIF reportAdditional supplementary materials:


Z′ = 2) in the asymmmetric unit of the title compound, [CuBr(C16H32N4)]Br·2H2O. The title crystal consists of two [Cu(C16H32N4)]2+ cations, two Br− anions and four uncoordinated water molecules. The metal atom is five-coordinate square pyramidal, with a long apical Cu—Br bond [2.9734 (11) and 2.9229 (11) Å in the two cations]. The two cations form a loosely associated dimer through the formation of hydrogen bonds between both N—H and O—H and Br−. In addition, there is a network of N—H⋯Br, O—H⋯Br and N—H⋯O hydrogen bonds, leading to the formation of a chain structure.There are two formula units ( DOI: 10.1107/S1600536811012852/bv2173Isup2.hkl            Structure factors: contains datablocks I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


The ligands form a slightly distorted square-planar coordination environment for the Rh(I) atom. An intramolecular P–Rh–P bite angle of 83.91 (2)° is observed. The dihedral angle between the P—Rh—P and the X—Rh—X planes (X is the centroid of a double bond) is 14.0 (1)°. The BF4 anion is disordered over two positions in a 0.515 (7):0.485 (7) ratio.The title compound, [Rh(C DOI: 10.1107/S1600536810039577/si2281Isup2.hkl            Structure factors: contains datablocks I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


The monodentate-coordinated carboxylate group is involved in an intramolecular O—H⋯O hydrogen bond with the coordinated water molecule. In the crystal structure, intermolecular O—H⋯O and N—H⋯O hydrogen bonds link the molecules into layers parallel to the ab plane. The crystal packing is further stabilized by weak C—H⋯O hydrogen bonds and π–π interactions indicated by the short distance of 3.6181 (8) Å between the centroids of the benzene and pyridine rings of neighbouring molecules.In the title complex, [Co(C N,N-diethylnicotinamide, see: Krishnamachari 2(C6H6N2O)(H2O)2] = 0.022                           wR(F                           2) = 0.050                           S = 1.01                           4838 reflections333 parametersH atoms treated by a mixture of independent and constrained refinementmax = 0.29 e Å−3                        Δρmin = −0.24 e Å−3                        ΔρAbsolute structure: Flack 1983, 1761 FrFlack parameter: 0.015 (7)                                 APEX2  used to solve structure: SHELXS97 (Sheldrick, 2008SHELXL97 (Sheldrick, 2008ORTEP-3 for Windows (Farrugia, 1997WinGX (Farrugia, 1999PLATON (Spek, 2009Data collection: 10.1107/S160053681002194X/cv2727sup1.cif            Crystal structure: contains datablocks I, global. DOI: 10.1107/S160053681002194X/cv2727Isup2.hkl            Structure factors: contains datablocks I. DOI:  crystallographic information; 3D view; checkCIF report            Additional supplementary materials:


In the cation, the CuII atom shows a slightly distorted square-pyramidal coordination geometry provided by a pair of μ-OH− anions and by the N atoms of a chelate tmen ligand in the basal plane. The apical position is statistically occupied by the O atom of a half-occupancy water molecule. The F atoms of the anion are disordered over three sets of sites with occupancies of 0.598 (9):0.269 (6):0.134 (8). The crystal packing is governed by ionic forces as well as by O—H⋯F hydrogen bonds.The title compound, [Cu For add al. 1984.2(OH)2(C6H16N2)2(H2O)](BF4)2 = 0.046wR(F2) = 0.143S = 1.122118 reflections168 parameters1 restraintH-atom parameters constrainedmax = 1.01 e Å−3Δρmin = −0.61 e Å−3ΔρCrysAlis PRO  used to solve structure: SHELXS97  I, global, New_Global_Publ_Block. DOI: 10.1107/S1600536812021836/rz2749Isup2.hklStructure factors: contains datablock(s) I. DOI:  crystallographic information; 3D view; checkCIF reportAdditional supplementary materials:


The Cl—Cu—N angles of 90.55 (9) and 89.45 (9)° are close to ideal values. In the crystal, weak π–π stacking interactions are observed between inversion-related benzene rings [centroid–centroid distance = 4.0028 (6) Å].In the title compound, [CuCl DOI: 10.1107/S1600536812015486/bh2425Isup2.hklStructure factors: contains datablock(s) I. DOI:  crystallographic information; 3D view; checkCIF reportAdditional supplementary materials: