Crystallography Open Database

Information card for entry 7024415

Preview

Coordinates	7024415.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C46 H62 Co N6 O4
Calculated formula	C46 H62 Co N6 O4
SMILES	c12c(cc(C(C)(C)C)cc2O[Co]2(O1)([n]1ccccc1)([n]1ccccc1)Oc1c(c(cc(c1)C(C)(C)C)C(C)(C)C)O2)C(C)(C)C.N#CC.N#CC.N#CC.N#CC
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	32.181 ± 0.005 Å
b	8.875 ± 0.002 Å
c	18.171 ± 0.003 Å
α	90°
β	119.949 ± 0.005°
γ	90°
Cell volume	4496.8 ± 1.5 Å³
Cell temperature	130 ± 2 K
Ambient diffraction temperature	130 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1208
Residual factor for significantly intense reflections	0.0586
Weighted residual factors for significantly intense reflections	0.1001
Weighted residual factors for all reflections included in the refinement	0.1162
Goodness-of-fit parameter for all reflections included in the refinement	0.786
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
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.	7024415.cif
92480	2014-01-12	cif/ Adding structures of 7024410, 7024411, 7024412, 7024413, 7024414, 7024415, 7024416, 7024417 via cif-deposit CGI script.	7024415.cif