Crystallography Open Database

Information card for entry 4113386

Preview

Coordinates	4113386.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H26 F3 Fe2 O7 P2 S3
Calculated formula	C15 H26 F3 Fe2 O7 P2 S3
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	11.046 ± 0.002 Å
b	16.325 ± 0.004 Å
c	16.485 ± 0.004 Å
α	117.955 ± 0.004°
β	97.071 ± 0.004°
γ	91.898 ± 0.004°
Cell volume	2591.8 ± 1 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0909
Residual factor for significantly intense reflections	0.0701
Weighted residual factors for significantly intense reflections	0.1643
Weighted residual factors for all reflections included in the refinement	0.1817
Goodness-of-fit parameter for all reflections included in the refinement	0.925
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.	4113386.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4113386.cif
66618	2012-09-12	cif/ Adding structures of 4113386 via cif-deposit CGI script.	4113386.cif