Crystallography Open Database

Information card for entry 4319986

4319985 << 4319986 >> 4319987

Preview

Coordinates	4319986.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	[Co(SC6F5)(TC-3,3)]
Formula	C26 H22 Co F5 N4 S
Calculated formula	C26 H22 Co F5 N4 S
SMILES	[Co]123(Sc4c(F)c(F)c(F)c(F)c4F)[N]4=C5C=CC=CC=C5N1CCC[N]2=C1C=CC=CC=C1N3CCC4
Title of publication	Pentacoordinate Cobalt(III) Thiolate and Nitrosyl Tropocoronand Compounds
Authors of publication	Katherine J. Franz; Linda H. Doerrer; Bernhard Spingler; Stephen J. Lippard
Journal of publication	Inorganic Chemistry
Year of publication	2001
Journal volume	40
Pages of publication	3774 - 3780
a	12.2478 ± 0.0002 Å
b	9.0636 ± 0.0002 Å
c	41.9264 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	4654.21 ± 0.13 Å³
Cell temperature	155 ± 2 K
Ambient diffraction temperature	155 ± 2 K
Number of distinct elements	6
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.103
Residual factor for significantly intense reflections	0.0637
Weighted residual factors for significantly intense reflections	0.11
Weighted residual factors for all reflections included in the refinement	0.1249
Goodness-of-fit parameter for all reflections included in the refinement	1.135
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
179279 (current)	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 4/31/99.	4319986.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4319986.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4319986.cif
17004	2011-03-31	cif/ Commiting CIFs, that were updated with the 'cif_fix_values' script, using options '--fix-misspelled replacement_values.lst', '--fix-temperature' and '--fix-enums' with built-in table of enum values. The following cmd was used: > (set -x; find ? -name \*.cif \| sort \| xargs -i sh -c 'if !( > cif_fix_values --fix-misspelled ~/../inputs/replacament_values.lst {} \| > cif_filter --add-cif-header {} \| > sponge {} ) 2>&1 \| grep NOTE; then svn revert {}; > fi' ) &	4319986.cif
16791	2011-03-27	../uploads/cif-deposit/cod/cif Adding structures of 4319986 via cif-deposit CGI script.	4319986.cif