Crystallography Open Database

Information card for entry 4313617

Preview

Coordinates	4313617.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C47 H46 Cl2 N O3 P3 Ru
Calculated formula	C47 H46 Cl2 N O3 P3 Ru
SMILES	[Ru]12345([P](CP(=NP(=O)(Oc6ccccc6)Oc6ccccc6)(c6ccccc6)c6ccccc6)(c6ccccc6)c6ccccc6)(Cl)(Cl)[c]6([cH]1[cH]2[c]3([cH]4[cH]56)C(C)C)C
Title of publication	Ruthenium(II) and Ruthenium(IV) Complexes Containing κ1-P-, κ2-P,O-, and κ3-P,N,O-Iminophosphorane-Phosphine Ligands Ph2PCH2P{NP(O)(OR)2}Ph2 (R = Et, Ph): Synthesis, Reactivity, Theoretical Studies, and Catalytic Activity in Transfer Hydrogenation of Cyclohexanone
Authors of publication	Victorio Cadierno; Pascale Crochet; Josefina Díez; Joaquín García-Álvarez; Sergio E. García-Garrido; José Gimeno; Santiago García-Granda; Miguel A. Rodríguez
Journal of publication	Inorganic Chemistry
Year of publication	2003
Journal volume	42
Pages of publication	3293 - 3307
a	10.5181 ± 0.0011 Å
b	13.8693 ± 0.0016 Å
c	15.8555 ± 0.0015 Å
α	80.267 ± 0.006°
β	85.289 ± 0.006°
γ	70.543 ± 0.006°
Cell volume	2148.7 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	120 ± 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	0.0933
Residual factor for significantly intense reflections	0.048
Weighted residual factors for significantly intense reflections	0.0978
Weighted residual factors for all reflections included in the refinement	0.1241
Goodness-of-fit parameter for all reflections included in the refinement	0.966
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179198 (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 4/31/36.	4313617.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4313617.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4313617.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' ) &	4313617.cif
6686	2011-01-12	../uploads/cif-deposit/cod/cif Adding structures of 4313617 via cif-deposit CGI script.	4313617.cif