Crystallography Open Database

Information card for entry 7112587

Preview

Coordinates	7112587.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40.5 H49 Cl O P2 Ru S
Calculated formula	C40.5 H49 Cl O P2 Ru S
SMILES	[Ru]12345(Cl)([P](S[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)[c]1([c]5([c]4([c]3([c]21C)C)C)C)C.O1CCCC1.CCCCC
Title of publication	A sulfur mimic of 1,1-bis(diphenylphosphino)methane: a new ligand opens up
Authors of publication	Peter E. Sues; Alan J. Lough; Robert H. Morris
Journal of publication	Chem.Commun.
Year of publication	2014
Journal volume	50
Pages of publication	4707
a	28.8822 ± 0.0009 Å
b	17.6795 ± 0.0006 Å
c	15.4946 ± 0.0005 Å
α	90°
β	105.449 ± 0.001°
γ	90°
Cell volume	7626 ± 0.4 Å³
Cell temperature	147 ± 2 K
Ambient diffraction temperature	147 ± 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	0.0493
Residual factor for significantly intense reflections	0.0471
Weighted residual factors for significantly intense reflections	0.1198
Weighted residual factors for all reflections included in the refinement	0.121
Goodness-of-fit parameter for all reflections included in the refinement	1.138
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Duplicate of	7112268
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176453 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7.	7112587.cif
124580	2014-10-05	cif/ (saulius@koala.ibt.lt) Marking 35 COD entries as duplicates. The selected entries differ in DOI case (they were admitted to COD due to the former bug in the cod-tools packages), but have identical unit cells and chemical formulae: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select d1.file, d1.doi, d2.file, d2.doi from data as d1 join data as d2 on d1.doi = d2.doi and binary d1.doi != binary d2.doi where d1.a = d2.a and d1.b = d2.b and d1.c = d2.c and d1.file > d2.file and d1.duplicateof is null and d2.duplicateof is null and (d1.formula = d2.formula or d1.calcformula = d2.calcformula)' \ -NB \ \| awk '{print $1, $3}' \ \| xargs -i sh -c ' ID1=$(echo {} \| awk "{print \$1}"); \ ID2=$(echo {} \| awk "{print \$2}"); \ set -x; echo _cod_duplicate_entry $ID2 >> $(codid2file $ID1)'	7112587.cif
111330	2014-04-21	cif/ Adding structures of 7112585, 7112586, 7112587, 7112588, 7112589, 7112590 via cif-deposit CGI script.	7112587.cif