Crystallography Open Database

Information card for entry 4109814

Preview

Coordinates	4109814.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C84 H114 Fe8 N S11 Si2
Calculated formula	C84 H114 Fe8 N S11 Si2
SMILES	CC(c1c(S[Fe]23456[S]7[Fe]89%10%11%124[S]2[Fe]24%136%10[S]3[Fe]35794S4582[Fe]2678%12([N]%11([Si](C)(C)C)[Si](C)(C)C)[S]9[Fe]%10%11%126(Sc6c(cc(cc6C(C)C)C(C)C)C(C)C)[S]2[Fe]258%12([S]3c3c(cccc3c3c(C)cc(cc3C)C)c3c(cc(cc3C)C)C)[S]%10[Fe]479%112[S]%13c2c(cccc2c2c(cc(cc2C)C)C)c2c(cc(cc2C)C)C)c(cc(c1)C(C)C)C(C)C)C
Title of publication	Synthesis of New [8Fe-7S] Clusters: A Topological Link between the Core Structures of P-Cluster, FeMo-co, and FeFe-co of Nitrogenases
Authors of publication	Yasuhiro Ohki; Yohei Ikagawa; Kazuyuki Tatsumi
Journal of publication	Journal of the American Chemical Society
Year of publication	2007
Journal volume	129
Pages of publication	10457 - 10465
a	28.225 ± 0.006 Å
b	21.307 ± 0.004 Å
c	22.393 ± 0.005 Å
α	90°
β	123.519 ± 0.002°
γ	90°
Cell volume	11227 ± 4 Å³
Cell temperature	173.1 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for significantly intense reflections	0.0924
Weighted residual factors for all reflections included in the refinement	0.1458
Goodness-of-fit parameter for all reflections included in the refinement	1.011
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4109814.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4109814.cif
58592	2012-05-29	cif/ Adding structures of 4109814 via cif-deposit CGI script.	4109814.cif