Crystallography Open Database

Information card for entry 4115712

Preview

Coordinates	4115712.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H25 F6 Fe2 O4 P3 S2
Calculated formula	C13 H25 F6 Fe2 O4 P3 S2
Title of publication	H/D Exchange Reactions in Dinuclear Iron Thiolates as Activity Assay Models of Fe-H2ase
Authors of publication	Xuan Zhao; Irene P. Georgakaki; Matthew L. Miller; Jason C. Yarbrough; Marcetta Y. Darensbourg
Journal of publication	Journal of the American Chemical Society
Year of publication	2001
Journal volume	123
Pages of publication	9710 - 9711
a	13.306 ± 0.0008 Å
b	18.0371 ± 0.0011 Å
c	20.5305 ± 0.0013 Å
α	90°
β	104.159 ± 0.001°
γ	90°
Cell volume	4777.7 ± 0.5 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 2 K
Number of distinct elements	7
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	0.1111
Residual factor for significantly intense reflections	0.0748
Weighted residual factors for significantly intense reflections	0.1609
Weighted residual factors for all reflections included in the refinement	0.1936
Goodness-of-fit parameter for all reflections included in the refinement	1.074
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
178928 (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 4/11/57.	4115712.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4115712.cif
69434	2012-12-14	cif/ Adding structures of 4115712 via cif-deposit CGI script.	4115712.cif