Crystallography Open Database

Information card for entry 4305979

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Coordinates	4305979.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H32 Cl2 N3 O Rh S3
Calculated formula	C20 H32 Cl2 N3 O Rh S3
SMILES	[Rh]1234(SCC[NH2]2)[S](CC[NH2]3)Cc2ccccc2c2ccccc2C[S]1CC[NH2]4.[Cl-].[Cl-].O
Title of publication	Separation and Optical Resolution of a Pair of atrop Diastereomers of the Octahedral Rhodium(III) Complex with a Nine-Membered S,S-Chelate Ring
Authors of publication	Nobuto Yoshinari; Takumi Konno
Journal of publication	Inorganic Chemistry
Year of publication	2008
Journal volume	47
Pages of publication	7450 - 7452
a	9.6465 ± 0.0018 Å
b	10.9607 ± 0.0017 Å
c	12.3005 ± 0.0014 Å
α	83.776 ± 0.012°
β	75.004 ± 0.014°
γ	86.571 ± 0.012°
Cell volume	1248.2 ± 0.3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0405
Residual factor for significantly intense reflections	0.024
Weighted residual factors for significantly intense reflections	0.0562
Weighted residual factors for all reflections included in the refinement	0.0602
Goodness-of-fit parameter for all reflections included in the refinement	1.027
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179097 (current)	2016-03-23	cif/4/30/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/30/59.	4305979.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4305979.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4305979.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' ) &	4305979.cif
1167	2010-05-13	cif/ Adding data from the rest of 2009 RSC journals, Inorg-Chem-2008 and Chem-Comm-2010_18-19.	4305979.cif