Crystallography Open Database

Information card for entry 4111434

Preview

Coordinates	4111434.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H38 F6 N2 Ni2 P2 S3
Calculated formula	C25 H38 F6 N2 Ni2 P2 S3
SMILES	[Ni]123[S]4[Ni]5([S]1CC[N]3(CC)CCC[N]2(CC4)CC)SCC[P]5(c1ccccc1)c1ccccc1.[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	9.888 ± 0.0018 Å
b	10.803 ± 0.002 Å
c	15.035 ± 0.003 Å
α	95.877 ± 0.004°
β	96.162 ± 0.004°
γ	95.472 ± 0.004°
Cell volume	1579.2 ± 0.5 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0724
Residual factor for significantly intense reflections	0.0586
Weighted residual factors for significantly intense reflections	0.1614
Weighted residual factors for all reflections included in the refinement	0.1778
Goodness-of-fit parameter for all reflections included in the refinement	1.03
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.	4111434.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4111434.cif
63033	2012-07-13	cif/ Adding structures of 4111434 via cif-deposit CGI script.	4111434.cif