Crystallography Open Database

Information card for entry 4115711

Preview

Coordinates	4115711.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H24 Fe2 O4 P2 S2
Calculated formula	C12.93 H18 Fe2 O4 P2 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	17.0995 ± 0.0015 Å
b	10.184 ± 0.0009 Å
c	11.995 ± 0.0011 Å
α	90°
β	98.686 ± 0.002°
γ	90°
Cell volume	2064.9 ± 0.3 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.0636
Residual factor for significantly intense reflections	0.0584
Weighted residual factors for significantly intense reflections	0.1538
Weighted residual factors for all reflections included in the refinement	0.1609
Goodness-of-fit parameter for all reflections included in the refinement	1.103
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
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.	4115711.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4115711.cif
69433	2012-12-14	cif/ Adding structures of 4115711 via cif-deposit CGI script.	4115711.cif