Crystallography Open Database

Information card for entry 7001508

Preview

Coordinates	7001508.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C48 H76 Fe2 N2 S6
Calculated formula	C48 H76 Fe2 N2 S6
SMILES	c1(c(cccc1C)C)S[Fe]12(S[Fe]2(S1)(Sc1c(cccc1C)C)Sc1c(cccc1C)C)Sc1c(cccc1C)C.[N+](CC)(CC)(CC)CC.[N+](CC)(CC)(CC)CC
Title of publication	A convenient ligand exchange pathway to [2Fe‒2S] ferredoxin analogues
Authors of publication	Ballmann, Joachim; Sun, Xianru; Dechert, Sebastian; Schneider, Benjamin; Meyer, Franc
Journal of publication	Dalton Transactions
Year of publication	2009
Journal issue	25
Pages of publication	4908 - 4917
a	11.8071 ± 0.0004 Å
b	16.8841 ± 0.0004 Å
c	13.2627 ± 0.0004 Å
α	90°
β	105.673 ± 0.002°
γ	90°
Cell volume	2545.64 ± 0.13 Å³
Cell temperature	133 ± 2 K
Ambient diffraction temperature	133 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0299
Residual factor for significantly intense reflections	0.0266
Weighted residual factors for significantly intense reflections	0.0667
Weighted residual factors for all reflections included in the refinement	0.0683
Goodness-of-fit parameter for all reflections included in the refinement	1.038
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
179713 (current)	2016-03-25	cif/7/00/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/00/15.	7001508.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7001508.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7001508.cif
1143	2010-05-03	cif/7/ Adding CIFs from Dalton-Trans-2009/ deposition.	7001508.cif