Crystallography Open Database

Information card for entry 4338330

Preview

Coordinates	4338330.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C86 H52 B2 Co F40 N6 O6
Calculated formula	C86 H52 B2 Co F40 N6 O6
Title of publication	Solvate-Dependent Spin Crossover and Exchange in Cobalt(II) Oxazolidine Nitroxide Chelates.
Authors of publication	Gass, Ian A.; Tewary, Subrata; Rajaraman, Gopalan; Asadi, Mousa; Lupton, David W.; Moubaraki, Boujemaa; Chastanet, Guillaume; Létard, Jean-Francois; Murray, Keith S.
Journal of publication	Inorganic chemistry
Year of publication	2014
Journal volume	53
Journal issue	10
Pages of publication	5055 - 5066
a	12.8991 ± 0.0006 Å
b	13.7949 ± 0.0006 Å
c	14.2008 ± 0.0008 Å
α	87.847 ± 0.001°
β	77.654 ± 0.001°
γ	66.158 ± 0.002°
Cell volume	2254.4 ± 0.2 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0979
Residual factor for significantly intense reflections	0.0637
Weighted residual factors for significantly intense reflections	0.1709
Weighted residual factors for all reflections included in the refinement	0.1992
Goodness-of-fit parameter for all reflections included in the refinement	1.046
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
179486 (current)	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/83.	4338330.cif
115683	2014-06-05	cif/ Updating files of 4338328, 4338329, 4338330, 4338331 Original log message: Adding full bibliography for 4338328--4338331.cif.	4338330.cif
113019	2014-05-08	cif/ Adding structures of 4338330 via cif-deposit CGI script.	4338330.cif