Crystallography Open Database

Information card for entry 4115402

Preview

Coordinates	4115402.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C57 H53 B Co I O2 P3
Calculated formula	C57 H53 B Co I O2 P3
SMILES	[Co]12(I)[O]=P(C[B](c3ccccc3)(CP(=[O]1)(c1ccccc1)c1ccccc1)C[P]2(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1.c1ccccc1.c1ccccc1
Title of publication	Elucidation of a Low Spin Cobalt(II) System in a Distorted Tetrahedral Geometry
Authors of publication	David M. Jenkins; Angel J. Di Bilio; Matthew J. Allen; Theodore A. Betley; Jonas C. Peters
Journal of publication	Journal of the American Chemical Society
Year of publication	2002
Journal volume	124
Pages of publication	15336 - 15350
a	12.916 ± 0.003 Å
b	18.582 ± 0.004 Å
c	21.674 ± 0.005 Å
α	90°
β	106.262 ± 0.003°
γ	90°
Cell volume	4994 ± 2 Å³
Cell temperature	98 ± 2 K
Ambient diffraction temperature	98 ± 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	0.0547
Residual factor for significantly intense reflections	0.0361
Weighted residual factors for significantly intense reflections	0.0602
Weighted residual factors for all reflections included in the refinement	0.0637
Goodness-of-fit parameter for all reflections included in the refinement	1.755
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
178925 (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 4/11/54.	4115402.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4115402.cif
68873	2012-11-21	cif/ Adding structures of 4115402 via cif-deposit CGI script.	4115402.cif