Crystallography Open Database

Information card for entry 4311442

Preview

Coordinates	4311442.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	bromo hydrotris(methimazolyl)borato cobalt(II)
Formula	C12 H16 B Br Co N6 S3
Calculated formula	C12 H16 B Br Co N6 S3
SMILES	Br[Co]12[S]=c3n(ccn3[BH](n3c(=[S]1)n(C)cc3)n1ccn(c1=[S]2)C)C
Title of publication	Cobalt Half-Sandwich, Sandwich, and Mixed Sandwich Complexes with Soft Tripodal Ligands
Authors of publication	Christopher A. Dodds; Mario-Alexander Lehmann; Jonathan F. Ojo; John Reglinski; Mark D. Spicer
Journal of publication	Inorganic Chemistry
Year of publication	2004
Journal volume	43
Pages of publication	4927 - 4934
a	12.0655 ± 0.0006 Å
b	12.4897 ± 0.0007 Å
c	12.7057 ± 0.0007 Å
α	90°
β	95.714 ± 0.003°
γ	90°
Cell volume	1905.17 ± 0.18 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0828
Residual factor for significantly intense reflections	0.0462
Weighted residual factors for significantly intense reflections	0.0934
Weighted residual factors for all reflections included in the refinement	0.1066
Goodness-of-fit parameter for all reflections included in the refinement	1.023
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179153 (current)	2016-03-23	cif/4/31/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/31/14.	4311442.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4311442.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4311442.cif
2941	2010-11-13	../uploads/cif-deposit/cod/cif Adding structures of 4311442 via cif-deposit CGI script.	4311442.cif