Crystallography Open Database

Information card for entry 4111432

Preview

Coordinates	4111432.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H39 Cl F6 N2 Ni P2 Pd S2
Calculated formula	C29 H39 Cl F6 N2 Ni P2 Pd S2
SMILES	[Pd]1([S]2[Ni]34[S]1CC[N]3(CC)CCC[N]4(CC)CC2)([P](c1ccccc1)(c1ccccc1)c1ccccc1)Cl.[P](F)(F)(F)(F)(F)[F-]
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	8.537 ± 0.003 Å
b	14.338 ± 0.005 Å
c	15.089 ± 0.005 Å
α	98.508 ± 0.009°
β	101.711 ± 0.009°
γ	106.176 ± 0.007°
Cell volume	1695.3 ± 1 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273 ± 2 K
Number of distinct elements	9
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1331
Residual factor for significantly intense reflections	0.0634
Weighted residual factors for significantly intense reflections	0.1324
Weighted residual factors for all reflections included in the refinement	0.1577
Goodness-of-fit parameter for all reflections included in the refinement	0.988
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.	4111432.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4111432.cif
63031	2012-07-13	cif/ Adding structures of 4111432 via cif-deposit CGI script.	4111432.cif