Crystallography Open Database

Information card for entry 7008198

Preview

Coordinates	7008198.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C41 H52 Cl8 O P2 Pt Ru
Calculated formula	C40 H51 Cl5 O P2 Pt Ru
SMILES	[Pt]([P]12[Ru]3456789([C]1(=[C]3([C]4(=[C]25c1ccccc1)C)C)c1c2ccccc2ccc1OC)[c]1([c]6([c]7([c]8([c]91C)C)C)C)C)(Cl)(Cl)[P](CC)(CC)CC.C(Cl)(Cl)Cl
Title of publication	Synthesis, structure and dynamics of methoxynaphthalene-substituted phospha-ruthenocenes and -ferrocenes.
Authors of publication	Carmichael, Duncan; Ricard, Louis; Seeboth, Nicolas; Brown, John M.; Claridge, Timothy D. W.; Odell, Barbara
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2005
Journal issue	12
Pages of publication	2173 - 2181
a	9.809 ± 0.005 Å
b	24.651 ± 0.005 Å
c	19.909 ± 0.005 Å
α	90 ± 0.005°
β	91.42 ± 0.005°
γ	90 ± 0.005°
Cell volume	4813 ± 3 Å³
Cell temperature	293 ± 1 K
Ambient diffraction temperature	293 ± 1 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0753
Residual factor for significantly intense reflections	0.0584
Weighted residual factors for significantly intense reflections	0.1573
Weighted residual factors for all reflections included in the refinement	0.1796
Goodness-of-fit parameter for all reflections included in the refinement	1.019
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179785 (current)	2016-03-25	cif/7/00/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/00/81.	7008198.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7008198.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7008198.cif
5312	2011-01-03	cif/ Adding files, updated with the 'cif_fix_enum' program and the cif_core.dic dictionary. The enumerator values were fixed, mostly incorrect case, but also some values that had extra underscores, dashes or spaces. Unfortunately, 22 had non-ASCII characters with the 8-th bit set, and these got incorrectly interpreted as latin1 characters and converted to their UTF8 equivalents by Perl. To fix the structures, however, they need to be redeposited from the original files with the new CIFParser/cif_filter version.	7008198.cif
1504	2010-09-08	cif/7/ Adding data extracted from RSC 2005 and 2006 year publications.	7008198.cif