Crystallography Open Database

Information card for entry 7212647

Preview

Coordinates	7212647.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H33 Co F18 N7 O2 P3
Calculated formula	C36 H33 Co F18 N7 O2 P3
SMILES	[Co]1234([n]5ccccc5c5[n]1c(cc(OCC)c5)c1[n]2cccc1)[n]1ccccc1c1[n]3c(cc(OCC)c1)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	13.416 ± 0.0013 Å
b	20.1202 ± 0.0018 Å
c	30.775 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	8307.2 ± 1.4 Å³
Cell temperature	123 K
Ambient diffraction temperature	123 K
Number of distinct elements	7
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.045
Residual factor for significantly intense reflections	0.0381
Weighted residual factors for all reflections	0.1291
Weighted residual factors for significantly intense reflections	0.0593
Weighted residual factors for all reflections included in the refinement	0.0507
Goodness-of-fit parameter for all reflections included in the refinement	1.1507
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.	7212647.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.	7212647.cif