Crystallography Open Database

Information card for entry 7052410

Preview

Coordinates	7052410.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H58 Mo3 O11 P6
Calculated formula	C21 H58 Mo3 O11 P6
SMILES	[Mo]1([P](C)(C)C)([P](C)(C)C)([P](C)(C)C)(OC2=[O][Mo]([P](C)(C)C)([P](C)(C)C)([P](C)(C)C)(O2)(O[Mo](=O)(=O)O1)C#[O])([OH2])C#[O].O
Title of publication	Novel carbon dioxide and carbonyl carbonate complexes of molybdenum. The X-ray structures of trans-[Mo(CO2)2{HN(CH2CH2PMe2)2}(PMe3)] and [Mo3(µ2-CO3)(µ2-O)2(O)2(CO)2(H2O)(PMe3)6]·H2O
Authors of publication	Leopoldo Contreras; Margarita Paneque; Murielle Sellin; Ernesto Carmona; Pedro J. Pérez; Enrique Gutiérrez-Puebla; Angeles Monge; Caridad Ruiz
Journal of publication	New Journal of Chemistry
Year of publication	2005
Journal volume	29
Journal issue	1
Pages of publication	109
a	9.7692 ± 0.001 Å
b	16.3332 ± 0.001 Å
c	24.6818 ± 0.001 Å
α	90°
β	98.993 ± 0.01°
γ	90°
Cell volume	3889.9 ± 0.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
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	0.076
Residual factor for significantly intense reflections	0.0327
Weighted residual factors for significantly intense reflections	0.0889
Weighted residual factors for all reflections included in the refinement	0.1038
Goodness-of-fit parameter for all reflections included in the refinement	1.065
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
180078 (current)	2016-03-26	cif/7/05/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/05/24.	7052410.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7052410.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7052410.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.	7052410.cif
1504	2010-09-08	cif/7/ Adding data extracted from RSC 2005 and 2006 year publications.	7052410.cif