Crystallography Open Database

Information card for entry 7024412

Preview

Coordinates	7024412.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C81 H105 Co2 N5 O8
Calculated formula	C81 H100 Co2 N5 O8
Title of publication	Solvation effects on the valence tautomeric transition of a cobalt complex in the solid state
Authors of publication	Mulyana, Yanyan; Poneti, Giordano; Moubaraki, Boujemaa; Murray, Keith S.; Abrahams, Brendan F.; Sorace, Lorenzo; Boskovic, Colette
Journal of publication	Dalton Transactions
Year of publication	2010
Journal volume	39
Journal issue	20
Pages of publication	4757
a	16.817 ± 0.005 Å
b	18.941 ± 0.005 Å
c	12.596 ± 0.005 Å
α	90°
β	107.818 ± 0.004°
γ	90°
Cell volume	3820 ± 2 Å³
Cell temperature	250 ± 2 K
Ambient diffraction temperature	250 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1
Residual factor for significantly intense reflections	0.0709
Weighted residual factors for significantly intense reflections	0.1784
Weighted residual factors for all reflections included in the refinement	0.1891
Goodness-of-fit parameter for all reflections included in the refinement	1.096
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
179949 (current)	2016-03-25	cif/7/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/02/44.	7024412.cif
92480	2014-01-12	cif/ Adding structures of 7024410, 7024411, 7024412, 7024413, 7024414, 7024415, 7024416, 7024417 via cif-deposit CGI script.	7024412.cif