Crystallography Open Database

Information card for entry 4321181

Preview

Coordinates	4321181.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H32 Cl4 Cu2 N8
Calculated formula	C20 H32 Cl4 Cu2 N8
SMILES	c1(cc([nH][n]1[Cu]1([n]2c(cc(C)[nH]2)C)([Cl][Cu]([n]2c(cc(C)[nH]2)C)([n]2c(cc([nH]2)C)C)([Cl]1)Cl)Cl)C)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	8.7137 ± 0.0008 Å
b	13.5493 ± 0.0014 Å
c	11.8847 ± 0.0012 Å
α	90°
β	106.179 ± 0.002°
γ	90°
Cell volume	1347.6 ± 0.2 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0543
Residual factor for significantly intense reflections	0.0455
Weighted residual factors for significantly intense reflections	0.1235
Weighted residual factors for all reflections included in the refinement	0.1286
Goodness-of-fit parameter for all reflections included in the refinement	1.057
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.	4321181.cif
120105	2014-07-12	Adding DOIs to range 4/32 structures.	4321181.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4321181.cif
18530	2011-05-01	../uploads/cif-deposit/cod/cif Adding structures of 4321181 via cif-deposit CGI script.	4321181.cif