Crystallography Open Database

Information card for entry 1515008

Preview

Coordinates	1515008.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C46 H78 Br4 Co3 N4 O5
Calculated formula	C46 H78 Br4 Co3 N4 O5
SMILES	[Co]12345[O]6[Co]789([Br]1)[Br][Co]([Br]2)(Br)[O]37c1c2C[NH]4CC(C[NH]5Cc3c6c(C[NH]9CC(C[NH]8Cc1cc(c2)C(C)(C)C)(C)C)cc(c3)C(C)(C)C)(C)C.O1CCCC1.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	11.69346 ± 0.00015 Å
b	20.8757 ± 0.0003 Å
c	22.0206 ± 0.0002 Å
α	90°
β	102.034 ± 0.0012°
γ	90°
Cell volume	5257.3 ± 0.11 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/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0735
Residual factor for significantly intense reflections	0.0323
Weighted residual factors for significantly intense reflections	0.0664
Weighted residual factors for all reflections included in the refinement	0.0702
Goodness-of-fit parameter for all reflections included in the refinement	0.901
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
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.	1515008.cif
110839	2014-04-20	cif/ Adding structures of 1515007, 1515008, 1515009, 1515010, 1515011, 1515012, 1515013, 1515014, 1515015 via cif-deposit CGI script.	1515008.cif