Crystallography Open Database

Information card for entry 4327672

Preview

Coordinates	4327672.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C49 H30 N O13 P2 Rh Ru3
Calculated formula	C49 H30 N O13 P2 Rh Ru3
SMILES	[Rh]12345([Ru]6([Ru]1([Ru]26(C#[O])(C#[O])(C#[O])C5=O)(C#[O])(C#[O])(C#[O])C4=O)(C#[O])(C#[O])(C#[O])C3=O)C#[O].P(=N[P+](c1ccccc1)(c1ccccc1)c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
Title of publication	Mixed Ruthenium-Rhodium Carbonyl Cluster Complexes. Synthesis of the Anions [Ru3Rh(CO)13]- and [RuRh3(CO)12]- and Crystal Structures of Their [N(PPh3)2]+ Salts 1
Authors of publication	Alessandro Fumagalli; Mascia Bianchi; Maria Carlotta Malatesta; Gianfranco Ciani; Massimo Moret; Angelo Sironi
Journal of publication	Inorganic Chemistry
Year of publication	1998
Journal volume	37
Pages of publication	1324 - 1328
a	9.827 ± 0.002 Å
b	14.911 ± 0.002 Å
c	18.735 ± 0.003 Å
α	110.53 ± 0.01°
β	99.79 ± 0.02°
γ	91.85 ± 0.02°
Cell volume	2520.9 ± 0.8 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0347
Residual factor for significantly intense reflections	0.0342
Weighted residual factors for all reflections	0.0983
Weighted residual factors for significantly intense reflections	0.0926
Goodness-of-fit parameter for all reflections	1.026
Goodness-of-fit parameter for significantly intense reflections	1.026
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
179379 (current)	2016-03-23	cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/76.	4327672.cif
134621	2015-04-02	The 'cif_fix_values' script with an option '--fix-only-weighting-scheme' and 'cif_filter' script were run over CIF files which included an incorrect value of the data item '_refine_ls_weighting_scheme'. Read the log for more details. There were more than 18k CIF files with values to modify. Usually these incorrect values include comment with formulas, but values of this data item must be an enumerator. The script creates new data item '_refine_ls_weighting_details' to store these comments with formulas, and writes the enumerator 'calc' as a value of data item '_refine_ls_weighting_scheme'. There exists some exceptions in the script.	4327672.cif
120105	2014-07-12	Adding DOIs to range 4/32 structures.	4327672.cif
61752	2012-07-05	cif/ Adding structures of 4327672 via cif-deposit CGI script.	4327672.cif