Crystallography Open Database

Information card for entry 4306186

Preview

Coordinates	4306186.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44 H39.5 B N7.5 Ni S2
Calculated formula	C44 H39.5 B N7.5 Ni S2
Title of publication	Harnessing Scorpionate Ligand Equilibria for Modeling Reduced Nickel Superoxide Dismutase Intermediates
Authors of publication	Huaibo Ma; Swarup Chattopadhyay; Jeffrey L. Petersen; Michael P. Jensen
Journal of publication	Inorganic Chemistry
Year of publication	2008
Journal volume	47
Pages of publication	7966 - 7968
a	37.626 ± 0.002 Å
b	9.7449 ± 0.0006 Å
c	22.6279 ± 0.0015 Å
α	90°
β	92.636 ± 0.001°
γ	90°
Cell volume	8288 ± 0.9 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0553
Residual factor for significantly intense reflections	0.0372
Weighted residual factors for significantly intense reflections	0.094
Weighted residual factors for all reflections included in the refinement	0.1096
Goodness-of-fit parameter for all reflections included in the refinement	1.047
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
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4306186.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4306186.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4306186.cif
31985	2012-01-04	cif/ Canging data item '_diffrn_standards_decay_% none' to '_diffrn_standards_decay_% 0'.	4306186.cif
1167	2010-05-13	cif/ Adding data from the rest of 2009 RSC journals, Inorg-Chem-2008 and Chem-Comm-2010_18-19.	4306186.cif