Crystallography Open Database

Information card for entry 7113071

Preview

Coordinates	7113071.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H31 B Cl2 F4 Fe Ni O S4
Calculated formula	C23 H31 B Cl2 F4 Fe Ni O S4
Title of publication	A structural and functional mimic of the active site of NiFe hydrogenases.
Authors of publication	Canaguier, Sigolène; Field, Martin; Oudart, Yohan; Pécaut, Jacques; Fontecave, Marc; Artero, Vincent
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2010
Journal volume	46
Journal issue	32
Pages of publication	5876 - 5878
a	10.161 ± 0.002 Å
b	22.746 ± 0.005 Å
c	13.34 ± 0.003 Å
α	90°
β	105.252 ± 0.004°
γ	90°
Cell volume	2974.6 ± 1.1 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 2 K
Number of distinct elements	9
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	0.0544
Residual factor for significantly intense reflections	0.0406
Weighted residual factors for significantly intense reflections	0.086
Weighted residual factors for all reflections included in the refinement	0.0901
Goodness-of-fit parameter for all reflections included in the refinement	1.104
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
180244 (current)	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/30.	7113071.cif
112239	2014-04-30	cif/ Adding structures of 7113071 via cif-deposit CGI script.	7113071.cif