Crystallography Open Database

Information card for entry 2231965

2231964 << 2231965 >> 2231966

Preview

Coordinates	2231965.cif
Structure factors	2231965.hkl
Original IUCr paper	HTML

Structure parameters

Common name	1344 [RuCl(p-cym)(Walphos-002-1)]PF6
Chemical name	(<i>R</i>,<i>R</i>~Fc~,<i>S</i>~Ru~)-Chlorido(η^6^-<i>p</i>-cymene){1-[1- (diphenylphosphanyl)ethyl]-2-[2-(diphenylphosphanyl)phenyl]ferrocene- κ^2^<i>P</i>,<i>P</i>'}ruthenium(II) hexafluoridophosphate
Formula	C52 H50 Cl F6 Fe P3 Ru
Calculated formula	C52 H50 Cl F6 Fe P3 Ru
SMILES	[Ru]123456(Cl)([P](c7c([c]89[cH]%10[Fe]%11%12%13%14%15%168([c]9([cH]%11[cH]%10%12)[C@H]([P]1(c1ccccc1)c1ccccc1)C)[cH]1[cH]%13[cH]%14[cH]%15[cH]%161)cccc7)(c1ccccc1)c1ccccc1)[c]1([cH]2[cH]3[c]4([cH]5[cH]61)C)C(C)C.[P](F)(F)(F)(F)(F)[F-]
Title of publication	(<i>R</i>,<i>R</i>~Fc~,<i>S</i>~Ru~)-Chlorido(η^6^-<i>p</i>-cymene){1-[1-(diphenylphosphanyl)ethyl]-2-[2-(diphenylphosphanyl)phenyl]ferrocene-κ^2^<i>P</i>,<i>P</i>'}ruthenium(II) hexafluoridophosphate
Authors of publication	Schuecker, Raffael; Weissensteiner, Walter; Mereiter, Kurt
Journal of publication	Acta Crystallographica Section E
Year of publication	2011
Journal volume	67
Journal issue	10
Pages of publication	m1379 - m1380
a	12.7479 ± 0.0008 Å
b	15.8091 ± 0.001 Å
c	22.8897 ± 0.0015 Å
α	90°
β	97.378 ± 0.002°
γ	90°
Cell volume	4574.8 ± 0.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0282
Residual factor for significantly intense reflections	0.027
Weighted residual factors for significantly intense reflections	0.0681
Weighted residual factors for all reflections included in the refinement	0.0688
Goodness-of-fit parameter for all reflections included in the refinement	1.023
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
181241 (current)	2016-04-03	hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/19.	2231965.cif 2231965.hkl
176798	2016-02-21	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23.	2231965.cif 2231965.hkl
120072	2014-07-11	Adding DOIs to range 2 structures.	2231965.cif 2231965.hkl
88064	2013-08-29	Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet.	2231965.cif 2231965.hkl
29951	2011-11-08	hkl/ Adding the most recent Fobs data from the IUCr journals.	2231965.cif 2231965.hkl
29251	2011-11-02	../uploads/cif-deposit/cod/cif Adding structures of 2231965 via cif-deposit CGI script.	2231965.cif