Crystallography Open Database

Information card for entry 4313580

Preview

Coordinates	4313580.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C47 H55 Cl4 F6 N O P3 Rh
Calculated formula	C45 H51 F6 N O P3 Rh
SMILES	[Rh]1([P](CCCCc2c(c(c(c(c2C)C)CCCC[P]1(c1ccccc1)c1ccccc1)C)C)(c1ccccc1)c1ccccc1)([N]#CC)C#[O].[P](F)(F)(F)(F)(F)[F-]
Title of publication	Rh(II) and Rh(I) Two-Legged Piano-Stool Complexes: Structure, Reactivity, and Electronic Properties
Authors of publication	Felicia M. Dixon; Martin S. Masar; Peter E. Doan; Joshua R. Farrell; Frederick P. Arnold; Chad A. Mirkin; Christopher D. Incarvito; Lev N. Zakharov; Arnold L. Rheingold
Journal of publication	Inorganic Chemistry
Year of publication	2003
Journal volume	42
Pages of publication	3245 - 3255
a	13.5476 ± 0.0007 Å
b	13.8306 ± 0.0007 Å
c	14.9948 ± 0.0008 Å
α	74.551 ± 0.001°
β	73.895 ± 0.001°
γ	66.046 ± 0.001°
Cell volume	2428.7 ± 0.2 Å³
Cell temperature	128 ± 2 K
Ambient diffraction temperature	128 ± 2 K
Number of distinct elements	8
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0834
Residual factor for significantly intense reflections	0.0662
Weighted residual factors for significantly intense reflections	0.1845
Weighted residual factors for all reflections included in the refinement	0.1962
Goodness-of-fit parameter for all reflections included in the refinement	1.099
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
179196 (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 4/31/35.	4313580.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4313580.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4313580.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' ) &	4313580.cif
6649	2011-01-12	../uploads/cif-deposit/cod/cif Adding structures of 4313580 via cif-deposit CGI script.	4313580.cif