Crystallography Open Database

Information card for entry 1515014

Preview

Coordinates	1515014.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C46 H76 Cl2 Co2 N6 O4
Calculated formula	C46 H76 Cl2 Co2 N6 O4
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]1cn(cc1)C.O1CCCC1.O1CCCC1
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	11.3806 ± 0.0004 Å
b	13.8405 ± 0.0004 Å
c	15.7508 ± 0.0006 Å
α	96.278 ± 0.003°
β	96.347 ± 0.003°
γ	91.87 ± 0.003°
Cell volume	2448.45 ± 0.15 Å³
Cell temperature	173 K
Ambient diffraction temperature	173 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0883
Residual factor for significantly intense reflections	0.0593
Weighted residual factors for significantly intense reflections	0.1514
Weighted residual factors for all reflections included in the refinement	0.1654
Goodness-of-fit parameter for all reflections included in the refinement	0.994
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
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.	1515014.cif
110839	2014-04-20	cif/ Adding structures of 1515007, 1515008, 1515009, 1515010, 1515011, 1515012, 1515013, 1515014, 1515015 via cif-deposit CGI script.	1515014.cif