Crystallography Open Database

Information card for entry 1515011

Preview

Coordinates	1515011.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H74 Cl7 Co2 N5 O2
Calculated formula	C42 H74 Cl7 Co2 N5 O2
SMILES	[Co]1234([Cl][Co]567(Cl)[O]2c2c8C[NH]3CC(C[NH]4Cc3c([O]16)c(C[NH]7CC(C[NH]5Cc2cc(c8)C(C)(C)C)(C)C)cc(c3)C(C)(C)C)(C)C)Cl.[NH+](CC)(CC)CC.C(Cl)Cl.C(Cl)Cl
Title of publication	Di-cobalt(ii) catalysts for the copolymerisation of CO2 and cyclohexene oxide: support for a dinuclear mechanism?
Authors of publication	Kember, Michael R.; Jutz, Fabian; Buchard, Antoine; White, Andrew J. P.; Williams, Charlotte K.
Journal of publication	Chemical Science
Year of publication	2012
Journal volume	3
Journal issue	4
Pages of publication	1245
a	14.4425 ± 0.0002 Å
b	21.581 ± 0.0003 Å
c	16.8129 ± 0.0002 Å
α	90°
β	105.087 ± 0.0014°
γ	90°
Cell volume	5059.69 ± 0.12 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0572
Residual factor for significantly intense reflections	0.0322
Weighted residual factors for significantly intense reflections	0.0803
Weighted residual factors for all reflections included in the refinement	0.0844
Goodness-of-fit parameter for all reflections included in the refinement	0.992
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1515011.cif
110839	2014-04-20	cif/ Adding structures of 1515007, 1515008, 1515009, 1515010, 1515011, 1515012, 1515013, 1515014, 1515015 via cif-deposit CGI script.	1515011.cif