Crystallography Open Database

Information card for entry 7053813

Preview

Coordinates	7053813.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H24 Co F6 N6 O9 S2
Calculated formula	C32 H20 Co F6 N6 O9 S2
SMILES	[Co]1234([n]5ccccc5c5[n]1c(cc(O)c5)c1[n]2cccc1)[n]1ccccc1c1[n]3c(cc(O)c1)c1[n]4cccc1.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.O
Title of publication	Polymorphism and “reverse” spin transition in the spin crossover system [Co(4-terpyridone)2](CF3SO3)2·1H2O
Authors of publication	Agustí, Gloria; Bartual, Carlos; Martínez, Víctor; Muñoz-Lara, Francisco J.; Gaspar, Ana B.; Muñoz, M. Carmen; Real, José A.
Journal of publication	New Journal of Chemistry
Year of publication	2009
Journal volume	33
Journal issue	6
Pages of publication	1262
a	9.57 ± 0.0004 Å
b	14.351 ± 0.0009 Å
c	14.954 ± 0.0008 Å
α	75.456 ± 0.004°
β	71.982 ± 0.004°
γ	72.274 ± 0.002°
Cell volume	1832.19 ± 0.18 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.1292
Residual factor for significantly intense reflections	0.0903
Weighted residual factors for significantly intense reflections	0.2661
Weighted residual factors for all reflections included in the refinement	0.3108
Goodness-of-fit parameter for all reflections included in the refinement	1.263
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
180092 (current)	2016-03-26	cif/7/05/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/05/38.	7053813.cif
96642	2014-01-29	cif/ Adding structures of 7053811, 7053812, 7053813 via cif-deposit CGI script.	7053813.cif