Crystallography Open Database

Information card for entry 1515015

Preview

Coordinates	1515015.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C45.5 H73 Cl11 Co2 N6 O2
Calculated formula	C45.5 H73 Cl11 Co2 N6 O2
SMILES	[Co]1234([O]5[Co]67([Cl]1)(Cl)[O]2c1c2C[NH]3CC(C[NH]4Cc3c5c(C[NH]7CC(C[NH]6Cc1cc(c2)C(C)(C)C)(C)C)cc(c3)C(C)(C)C)(C)C)[n]1ccc(cc1)N(C)C.C(Cl)Cl.C(Cl)Cl.C(Cl)Cl.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	35.3728 ± 0.0013 Å
b	20.4934 ± 0.0004 Å
c	19.9836 ± 0.0006 Å
α	90°
β	124.046 ± 0.005°
γ	90°
Cell volume	12003.2 ± 0.9 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
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	0.0767
Residual factor for significantly intense reflections	0.0434
Weighted residual factors for significantly intense reflections	0.1258
Weighted residual factors for all reflections included in the refinement	0.1319
Goodness-of-fit parameter for all reflections included in the refinement	1.013
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176435 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2.	1515015.cif
110839	2014-04-20	cif/ Adding structures of 1515007, 1515008, 1515009, 1515010, 1515011, 1515012, 1515013, 1515014, 1515015 via cif-deposit CGI script.	1515015.cif