Browse
Submit Data
Databases
API
Help

Dataset Information

18 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

(anti-Chlorido-thio-semicabazide-?S)bis-(tri-phenyl-phosphane-?P)copper(I) 0.48-hydrate.

ABSTRACT: In the mononuclear title complex, [CuCl(CH5N3S)(C18H15P)2]·0.48H2O, the Cu(I) ion is in a slightly distorted tetra-hedral coordination geometry formed by two P atoms from two tri-phenyl-phosphane ligands, one S atom from a thio-semicarbazide ligand and one chloride anion. An intra-molecular N-H?N hydrogen bond [graph-set motif S(5)] stabilizes the thio-semicarbazide ligand in its anti conformation, and an intra-molecular N-H?Cl hydrogen bond between the hydrazine N-H group and the chloride anion influences the arrangement and orientation of the ligands around the metal center. A weak intra-molecular C-H?Cl hydrogen bond is also present. In the crystal, complex mol-ecules are connected through N-H?Cl hydrogen bonds originating from the amide -NH2 group, and through O-H?S and O-H?Cl hydrogen bonds involving the solvent water mol-ecule. Both the direct N-H?Cl hydrogen bonds as well as the bridging hydrogen bonds mediated by the water mol-ecule connect the complex mol-ecules into zigzag chains that propagate along [010]. The solvent water mol-ecule is partially occupied, with a refined occupancy of 0.479?(7).

SUBMITTER: Nimthong R

PROVIDER: S-EPMC3647795 | biostudies-literature |

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Similar Datasets

Crystal structure of chlorido-[1-(4-nitro-phen-yl)thio-urea-?S]bis-(tri-phenyl-phosphane-?P)copper(I).

Project description:The mononuclear mixed-ligand title complex, [CuCl(C7H7N3O2S)(C18H15P)2], displays a distorted tetra-hedral coordination sphere around the CuI atom, with two P atoms from two tri-phenyl-phosphane mol-ecules, one terminal S atom from a 1-(4-nitro-phen-yl)thio-urea mol-ecule and a chloride ion as ligands. An intra-molecular N-H?Cl hydrogen bond stabilizes the mol-ecular conformation [graph-set motif R22(6)]. In the crystal, further N-H?Cl hydrogen bonds connect individual mol-ecules into zigzag chains parallel to [001]. The chains are linked by weak C-H?O hydrogen-bonding inter-actions into a three-dimensional network.

| S-EPMC5209768 | biostudies-literature

Crystal structure of [N,N-bis-(di-phenyl-phospho-ro-thio-yl)amidato-?2S,S']bis-(tri-phenyl-phosphane-?P)copper(I) di-chloro-methane monosolvate.

Project description:The title compound, [Cu(C24H20NP2S2)(C18H15P)2]·CH2Cl2 or [Cu(dppaS2)(PPh3)2]·CH2Cl2, is a neutral mononuclear copper(I) complex bearing an N,N-bis-(di-phenyl-phospho-rothio-yl)amidate (dppaS2-) ligand and two tri-phenyl-phosphane ligands. The molecular structure shows that the two S atoms of the dppaS2- ligand [Cu-S = 2.3462?(9) and 2.3484?(9)?Å] and the two P atoms of the two tri-phenyl-phosphane ligands [Cu-P = 2.3167?(9) and 2.2969?(9)?Å] coordinate to the copper(I) atom, resulting in a tetra-hedral coordination geometry. The crystallographically observed mol-ecular structure is compared to the results of DFT calculations.

| S-EPMC5598827 | biostudies-literature

trans-Bis(?-benzene-thiol-ato-?(2) S:S)bis[chlorido-(tri-phenyl-phosphane-?P)palladium(II)] chloro-form disolvate.

Project description:The title compound, [Pd2Cl2(C6H5S)2(C18H15P)2]·2CHCl3, contains a centrosymmetric dinuclear palladium complex with the Pd(II) cation in a slightly distorted square-planar coordination environment. The Pd(II) cations are bridged by the S atoms of two benzene-thiol-ate 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 tri-phenyl-phosphane ligand [2.2787?(11)?Å]. Weak C-H?Cl inter-actions are present between complex mol-ecules and the CHCl3 solvent mol-ecule. 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.

| S-EPMC3793701 | biostudies-literature

trans-Chlorido-(4-fluoro-benzene-thiol-ato-?S)bis-(tri-phenyl-phosphane-?P)palladium(II) methanol hemisolvate.

Project description:The title compound, [Pd(SC6H4F-p)Cl(PPh3)2]·0.5CH3OH, features a Pd(II) complex with two tri-phenyl-phosphane (PPh3) ligands arranged in a trans conformation, with one chloride and one 4-fluoro-benzene-thiol-ate ligand completing the coordination sphere, giving rise to a slightly distorted square-planar geometry of the Pd(II) ion. The methanol solvent mol-ecule is disordered about an inversion centre with an occupancy of 0.25 for each molecule. In the crystal, weak C-H?Cl hydrogen-bonding inter-actions between the complex mol-ecules generate chain frameworks parallel to [010].

| S-EPMC3998499 | biostudies-literature

Crystal structure of chlorido-[1-(4-nitro-phen-yl)thio-urea-κS]bis-(tri-phenyl-phosphane-κP)silver(I).

Project description:In the title compound, [AgCl(C7H7N3O2S)(C18H15P)2], the AgI ion is in a distorted tetra-hedral coordination environment formed by P atoms from two tri-phenyl-phosphane ligands, one terminal S atom from the 1-(4-nitro-phen-yl)thio-urea ligand and a chloride ion. In the crystal, bifurcated (N-H)2⋯Cl hydrogen bonds [with graph-set motif R21(6)] connect complex mol-ecules, forming zigzag chains along [001]. These chains are linked via weak C-H⋯O hydrogen bonds, forming a two-dimensional network parallel to (100). An intra-molecular N-H⋯Cl hydrogen bond forming an S(6) ring is also observed.

| S-EPMC5458302 | biostudies-literature

Crystal structure of di-?-iodido-bis-[(dimethyl sulfoxide-?O)(tri-phenyl-phosphane-?P)copper(I)].

Project description:The centrosymmetric dinuclear title compound, [Cu2I2(C2H6OS)2(C18H15P)2], represents the first example of a CuI complex ligated by an O-bound dimethyl sulfoxide ligand. In the crystal, the two tetrahedrally coordinated Cu(I) atoms are bridged by two ?2-iodido ligands in an almost symmetrical rhomboid geometry. The loose Cu?Cu contact of 2.9874?(8)?Å is longer than the sum of the van der Waals radii of two Cu atoms (2.8?Å), excluding a significant cupriophilic inter-action in the actual dimer. C-H?O and C-H?I hydrogen bonding interactions as well as C-H??(aryl) interactions stabilize the three-dimensional supramolecular network.

| S-EPMC4257398 | biostudies-literature

Tri-methyl-phospho-nium trans-tetra-chlorido-bis-(tri-methyl-phosphane-?P)iridate(III).

Project description:The title compound, [HP(CH3)3][IrCl4{(H3C)3P}2], consists of a tri-methyl-phospho-nium cation and a tetra-chlorido-bis-(tri-methyl-phosphane)iridate(III) anion. The anion has an octa-hedral arrangement of ligands, with the tri-methyl-phosphane groups occupying trans positions. The Ir(III) atom sits on an inversion center with one P(CH3)3 ligand and two chloride ligands in the asymmetric unit. The tri-methyl-phospho-nium cation is disordered about a twofold rotation axis. The title compound is the first structurally characterized tetra-chlorido-bis-(phosphane)iridate complex.

| S-EPMC3998401 | biostudies-literature

Crystal structure of chlorido-(?(2)-phenyl iso-thio-cyanate-?(2) C,S)-mer-tris-(tri-methyl-phosphane-?P)iridium(I).

Project description:The molecule of the title compound, [IrCl(C7H5NS)(C3H9P)3], is a distorted octa-hedral iridium complex with three PMe3 ligands arranged in a meridional geometry, a chloride ion cis to all three PMe3 groups and the phenyl iso-thio-cyanate ligand bonded in an ?(2)-fashion through the C and S atoms. The C atom is trans to the chloride ion and the S atom is responsible for a significant deviation from an ideal octa-hedral geometry. The geometric parameters for the metal-complexing phenyl isothiocyanate group are compared with other metal-complexed phenyl iso-thio-cyanates, as well as with examples of uncomplexed aryl iso-thio-cyanates.

| S-EPMC4257346 | biostudies-literature

Chlorido(1H-imidazole-?N)bis-(triphenyl-phosphane-?P)copper(I).

Project description:In the title complex, [CuCl(C(3)H(4)N(2))(C(18)H(15)P)(2)], the coordination geometry around Cu(I) is distorted tetra-hedral formed by two triphenyl-phosphane ligands, an imidazole ligand and a chloride group. An intra-molecular C-H?Cl inter-action occurs. The crystal packing is stabilized by inter-molecular N-H?Cl hydrogen bonds, which form an extended chain parallel to [010].

| S-EPMC3120300 | biostudies-literature

trans-Tetra-carbonyl-bis-(tri-phenyl-phosphane-?P)molybdenum(0).

Project description:The well known title compound, trans-[Mo(C18H15P)2(CO)4], has not been studied previously by X-ray crystallography, unlike its cis isomer. The complex possesses crystallographically imposed inversion symmetry, with the Mo atom residing on an inversion centre (1a Wyckoff position). The two tri-phenyl-phosphane groups are arranged in a staggered orientation. Each of the phenyl groups exhibits significantly different Mo-P-C-C torsion angles ranging from 2.6?(2) to 179.4?(1)°, most likely due to steric inter-actions based upon their positions relative to the carbonyl ligands.

| S-EPMC3998249 | biostudies-literature

OmicsDI is part of the ELIXIR infrastructure

OmicsDI is an Elixir interoperability service. Learn more ›

OmicsDI Databases

PRIDE
PeptideAtlas
MassIVE
JPOST Repository
Physiome Model Repository

EGA
EVA
ENA
LINCS
PAXDB
Cell Collective

MetaboLights
Metabolomics Workbench
MetabolomeExpress
GNPS
BioModels
FAIRDOMHub

ArrayExpress
dbGaP
ExpressionAtlas
GEO
NODE

Information

Databases
Help
API
Contact us
Code on GitHub
Terms of use
Submit Data