Crystallography Open Database

Information card for entry 4310149

Preview

Coordinates	4310149.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C70 H94 Br4 Co2 N14 O12 S8
Calculated formula	C70 H94 Br4 Co2 N14 O12 S8
SMILES	c1cc2cc[n]1[Co]13([n]4ccc(SCC(=O)CSc5cc[n](cc5)[Co]([n]5ccc(cc5)SCC(=O)CS2)([n]2ccc(cc2)SCC(=O)CSc2cc[n]1cc2)([n]1ccc(SCC(=O)CSc2cc[n]3cc2)cc1)Br)cc4)(Br)Br.N(C)(C)C=O.N(C)(C)C=O.O=CN(C)C.O.[Br-].N(C)(C)C=O.N(C)(C)C=O.N(C)(C)C=O.O
Title of publication	Dynamic Formation of Coordination Polymers versus Tetragonal Prisms and Unexpected Magnetic Superexchange Coupling Mediated by Encapsulated Anions in the Cobalt(II) 1,3-Bis(pyrid-4-ylthio)propan-2-one Series
Authors of publication	Benlai Wu; Daqiang Yuan; Benyong Lou; Lei Han; Caiping Liu; Chunxi Zhang; Maochun Hong
Journal of publication	Inorganic Chemistry
Year of publication	2005
Journal volume	44
Pages of publication	9175 - 9184
a	13.7222 ± 0.0008 Å
b	15.4895 ± 0.0008 Å
c	21.8774 ± 0.0014 Å
α	90°
β	113.074 ± 0.001°
γ	90°
Cell volume	4278 ± 0.4 Å³
Cell temperature	130 ± 2 K
Ambient diffraction temperature	130 ± 2 K
Number of distinct elements	7
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	0.0496
Residual factor for significantly intense reflections	0.0395
Weighted residual factors for significantly intense reflections	0.0938
Weighted residual factors for all reflections included in the refinement	0.0987
Goodness-of-fit parameter for all reflections included in the refinement	1.091
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
211196 (current)	2018-09-27	cod/ Removing the _chemical_name_common and _chemical_name_systematic data items that contained the summary chemical formula instead of the chemical name from 6249 entries.	4310149.cif
179140	2016-03-23	cif/4/31/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/31/01.	4310149.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4310149.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4310149.cif
5312	2011-01-03	cif/ Adding files, updated with the 'cif_fix_enum' program and the cif_core.dic dictionary. The enumerator values were fixed, mostly incorrect case, but also some values that had extra underscores, dashes or spaces. Unfortunately, 22 had non-ASCII characters with the 8-th bit set, and these got incorrectly interpreted as latin1 characters and converted to their UTF8 equivalents by Perl. To fix the structures, however, they need to be redeposited from the original files with the new CIFParser/cif_filter version.	4310149.cif
1526	2010-09-26	cif/4/ Adding new CIFs from Inorg. Chem. 2005 deposited via Web deposition site to the COD test database (and transferede to the main COD database after renaming).	4310149.cif