Crystallography Open Database

Information card for entry 4111437

Preview

Coordinates	4111437.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44 H42 Cl2 N2 Ni O2 P2 Pt S2
Calculated formula	C44 H42 Cl2 N2 Ni O2 P2 Pt S2
SMILES	[Pt]1([S]2[Ni]34[S]1CCC(=O)N3CC(=O)N4CC2)([P](c1ccccc1)(c1ccccc1)c1ccccc1)[P](c1ccccc1)(c1ccccc1)c1ccccc1.ClCCl
Title of publication	On [Fe4S4]2±(μ2-SR)-MII Bridge Formation in the Synthesis of an A-Cluster Analogue of Carbon Monoxide Dehydrogenase/Acetylcoenzyme A Synthase
Authors of publication	P. Venkateswara Rao; Sumit Bhaduri; Jianfeng Jiang; Daewon Hong; R. H. Holm
Journal of publication	Journal of the American Chemical Society
Year of publication	2005
Journal volume	127
Pages of publication	1933 - 1945
a	11.4615 ± 0.0019 Å
b	14.999 ± 0.003 Å
c	24.035 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	4131.9 ± 1.3 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273 ± 2 K
Number of distinct elements	9
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0704
Residual factor for significantly intense reflections	0.0482
Weighted residual factors for significantly intense reflections	0.09
Weighted residual factors for all reflections included in the refinement	0.0974
Goodness-of-fit parameter for all reflections included in the refinement	0.996
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
178885 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/14.	4111437.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4111437.cif
63036	2012-07-13	cif/ Adding structures of 4111437 via cif-deposit CGI script.	4111437.cif