Crystallography Open Database

Information card for entry 7212644

Preview

Coordinates	7212644.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H23 Cl2 Co F18 N7 P3
Calculated formula	C32 H23 Cl2 Co F18 N7 P3
SMILES	[Co]1234([n]5ccccc5c5[n]1c(cc(c5)Cl)c1[n]2cccc1)[n]1ccccc1c1[n]3c(cc(c1)Cl)c1[n]4cccc1.N#CC.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-]
Title of publication	Turning {M(tpy)2}n+ embraces and CH⋯π interactions on and off in homoleptic cobalt(ii) and cobalt(iii) bis(2,2′:6′,2″-terpyridine) complexes
Authors of publication	Constable, Edwin C.; Harris, Kate; Housecroft, Catherine E.; Neuburger, Markus; Zampese, Jennifer A.
Journal of publication	CrystEngComm
Year of publication	2010
Journal volume	12
Journal issue	10
Pages of publication	2949
a	16.3767 ± 0.0006 Å
b	12.2742 ± 0.0004 Å
c	19.5992 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	3939.7 ± 0.2 Å³
Cell temperature	173 K
Ambient diffraction temperature	173 K
Number of distinct elements	7
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0341
Residual factor for significantly intense reflections	0.0309
Weighted residual factors for all reflections	0.039
Weighted residual factors for significantly intense reflections	0.0364
Weighted residual factors for all reflections included in the refinement	0.0356
Goodness-of-fit parameter for all reflections included in the refinement	1.0876
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
176453 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7.	7212644.cif
93181	2014-01-12	cif/ Adding structures of 7212637, 7212638, 7212639, 7212640, 7212641, 7212642, 7212643, 7212644, 7212645, 7212646, 7212647 via cif-deposit CGI script.	7212644.cif