Crystallography Open Database

Information card for entry 4321183

Preview

Coordinates	4321183.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H48 Cl4 Cu4 N12 O6 P2
Calculated formula	C32 H48 Cl4 Cu4 N12 O6 P2
SMILES	c1(C)n(nc(c1)C)[Cu]12([Cl][Cu]3(n4nc(cc4C)C)([O]=P(O2)([O]2[Cu]4(n5c(cc(C)n5)C)(n5c(cc(C)n5)C)[O]=P(O[Cu]2(n2nc(cc2C)C)([Cl]4)Cl)([O]13)C)C)Cl)n1c(cc(C)n1)C
Title of publication	Formation of a Tetranuclear Copper (II) Cluster Assembled by Metal-Assisted Hydrolysis and Desulfurization of Bis(3,5-dimethylpyrazolyl)methylphosphine Sulfide, MeP(S)(3,5-Me2Pz)2#
Authors of publication	V. Chandrasekhar; S. Kingsley; A. Vij; K. C. Lam; A. L. Rheingold
Journal of publication	Inorganic Chemistry
Year of publication	2000
Journal volume	39
Pages of publication	3238 - 3242
a	12.5964 ± 0.0004 Å
b	15.773 ± 0.004 Å
c	13.9781 ± 0.0004 Å
α	90°
β	116.628 ± 0.001°
γ	90°
Cell volume	2482.6 ± 0.6 Å³
Cell temperature	213 ± 2 K
Ambient diffraction temperature	213 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1199
Residual factor for significantly intense reflections	0.0721
Weighted residual factors for all reflections	0.2439
Weighted residual factors for significantly intense reflections	0.182
Goodness-of-fit parameter for all reflections	1.087
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179314 (current)	2016-03-23	cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/11.	4321183.cif
120105	2014-07-12	Adding DOIs to range 4/32 structures.	4321183.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4321183.cif
18532	2011-05-01	../uploads/cif-deposit/cod/cif Adding structures of 4321183 via cif-deposit CGI script.	4321183.cif