Crystallography Open Database

Information card for entry 7024414

Preview

Coordinates	7024414.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	16.836 ± 0.004 Å
b	19.038 ± 0.006 Å
c	12.611 ± 0.004 Å
α	90°
β	107.49 ± 0.003°
γ	90°
Cell volume	3855 ± 2 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 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	0.1005
Residual factor for significantly intense reflections	0.0673
Weighted residual factors for significantly intense reflections	0.1652
Weighted residual factors for all reflections included in the refinement	0.175
Goodness-of-fit parameter for all reflections included in the refinement	1.135
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.	7024414.cif
92480	2014-01-12	cif/ Adding structures of 7024410, 7024411, 7024412, 7024413, 7024414, 7024415, 7024416, 7024417 via cif-deposit CGI script.	7024414.cif