Crystallography Open Database

Information card for entry 4316184

Preview

Coordinates	4316184.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	cis-[k2-(Ph2PCH2CH2S(4-F1-C6H4))-k1-(Ph2PCH2CH2S(4-F1-C6H4))ClRh]
Formula	C40 H36 Cl F2 P2 Rh S2
Calculated formula	C40 H36 Cl F2 P2 Rh S2
SMILES	[Rh]1(Cl)([S](c2ccc(F)cc2)CC[P]1(c1ccccc1)c1ccccc1)[P](CCSc1ccc(F)cc1)(c1ccccc1)c1ccccc1
Title of publication	Solvent and Temperature Induced Switching Between Structural Isomers of RhI Phosphinoalkyl Thioether (PS) Complexes
Authors of publication	Michael J. Wiester; Adam B. Braunschweig; Hyojong Yoo; Chad A. Mirkin
Journal of publication	Inorganic Chemistry
Year of publication	2010
Journal volume	49
Pages of publication	7188 - 7196
a	11.212 ± 0.0001 Å
b	16.6896 ± 0.0002 Å
c	19.2588 ± 0.0002 Å
α	90°
β	99.937 ± 0.001°
γ	90°
Cell volume	3549.72 ± 0.07 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0617
Residual factor for significantly intense reflections	0.0365
Weighted residual factors for significantly intense reflections	0.0627
Weighted residual factors for all reflections included in the refinement	0.0683
Goodness-of-fit parameter for all reflections included in the refinement	0.846
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
179241 (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 4/31/61.	4316184.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4316184.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4316184.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' ) &	4316184.cif
9377	2011-02-09	../uploads/cif-deposit/cod/cif Adding structures of 4316184 via cif-deposit CGI script.	4316184.cif