Crystallography Open Database

Information card for entry 4113385

Preview

Coordinates	4113385.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H28 F6 Fe2 N O3 P3 S2
Calculated formula	C14 H22 F6 Fe2 N O3 P3 S2
Title of publication	Activation of Alkenes and H2 by [Fe]-H2ase Model Complexes
Authors of publication	Xuan Zhao; Chao-Yi Chiang; Matthew L. Miller; Marilyn V. Rampersad; Marcetta Y. Darensbourg
Journal of publication	Journal of the American Chemical Society
Year of publication	2003
Journal volume	125
Pages of publication	518 - 524
a	17.516 ± 0.004 Å
b	28.565 ± 0.006 Å
c	10.116 ± 0.002 Å
α	90°
β	90.112 ± 0.004°
γ	90°
Cell volume	5061.5 ± 1.9 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	8
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.2285
Residual factor for significantly intense reflections	0.0743
Weighted residual factors for significantly intense reflections	0.1782
Weighted residual factors for all reflections included in the refinement	0.2816
Goodness-of-fit parameter for all reflections included in the refinement	0.688
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
178904 (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 4/11/33.	4113385.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4113385.cif
66617	2012-09-12	cif/ Adding structures of 4113385 via cif-deposit CGI script.	4113385.cif