Crystallography Open Database

Information card for entry 4102266

Preview

Coordinates	4102266.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H42 B Cl3 Co N6 S3
Calculated formula	C34 H42 B Cl3 Co N6 S3
Title of publication	Cobalt(II) "Scorpionate" Complexes as Models for Cobalt-Substituted Zinc Enzymes: Electronic Structure Investigation by High-Frequency and -Field Electron Paramagnetic Resonance Spectroscopy
Authors of publication	J. Krzystek; Dale C. Swenson; S. A. Zvyagin; Dmitry Smirnov; Andrew Ozarowski; Joshua Telser
Journal of publication	Journal of the American Chemical Society
Year of publication	2010
Journal volume	132
Pages of publication	5241 - 5253
a	37.859 ± 0.004 Å
b	9.7245 ± 0.001 Å
c	23.612 ± 0.002 Å
α	90°
β	111.508 ± 0.005°
γ	90°
Cell volume	8087.7 ± 1.4 Å³
Cell temperature	190 ± 2 K
Ambient diffraction temperature	190 ± 2 K
Number of distinct elements	7
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	0.0963
Residual factor for significantly intense reflections	0.0585
Weighted residual factors for significantly intense reflections	0.1449
Weighted residual factors for all reflections included in the refinement	0.1622
Goodness-of-fit parameter for all reflections included in the refinement	1.062
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	4102266.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4102266.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4102266.cif
25124	2011-09-09	../uploads/cif-deposit/cod/cif Adding structures of 4102266 via cif-deposit CGI script.	4102266.cif