Crystallography Open Database

Information card for entry 4318961

Preview

Coordinates	4318961.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C9 H14 F6 Fe N4 P S
Calculated formula	C9 H14 F6 Fe N4 P S
Title of publication	New Class of Diiron Dithiolates Related to the Fe-Only Hydrogenase Active Site: Synthesis and Characterization of [Fe2(SR)2(CNMe)7]2+
Authors of publication	Joshua D. Lawrence; Thomas B. Rauchfuss; Scott R. Wilson
Journal of publication	Inorganic Chemistry
Year of publication	2002
Journal volume	41
Pages of publication	6193 - 6195
a	16.243 ± 0.004 Å
b	20.985 ± 0.005 Å
c	9.747 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	3322.4 ± 1.3 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	7
Space group number	62
Hermann-Mauguin space group symbol	P n m a
Hall space group symbol	-P 2ac 2n
Residual factor for all reflections	0.0773
Residual factor for significantly intense reflections	0.046
Weighted residual factors for significantly intense reflections	0.1066
Weighted residual factors for all reflections included in the refinement	0.1167
Goodness-of-fit parameter for all reflections included in the refinement	1.031
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
179269 (current)	2016-03-23	cif/4/31/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/31/89.	4318961.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4318961.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4318961.cif
15689	2011-03-16	../uploads/cif-deposit/cod/cif Adding structures of 4318961 via cif-deposit CGI script.	4318961.cif