Crystallography Open Database

Information card for entry 7053688

Preview

Coordinates	7053688.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H26 Mo N2 O7 P
Calculated formula	C30 H26 Mo N2 O7 P
SMILES	[Mo]([P](c1ccc(cc1)C1=N(=O)C(C([N]1=O)(C)C)(C)C)(c1ccccc1)c1ccccc1)(C#[O])(C#[O])(C#[O])(C#[O])C#[O]
Title of publication	First example of a metal(0) carbonyl complex with a paramagnetic nitronyl nitroxide-substituted triphenylphosphine ligand
Authors of publication	Rancurel, Corinne; Sutter, Jean-Pascal; Le Hoerff, Thierry; Ouahab, Lahcène; Kahn, Olivier
Journal of publication	New Journal of Chemistry
Year of publication	1998
Journal volume	22
Journal issue	12
Pages of publication	1333
a	14.86 ± 0.01 Å
b	13.641 ± 0.002 Å
c	15.399 ± 0.007 Å
α	90°
β	103.81 ± 0.02°
γ	90°
Cell volume	3031 ± 3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.1332
Residual factor for significantly intense reflections	0.0455
Weighted residual factors for significantly intense reflections	0.0938
Weighted residual factors for all reflections included in the refinement	0.118
Goodness-of-fit parameter for all reflections included in the refinement	1.016
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
180090 (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 7/05/36.	7053688.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.	7053688.cif
95054	2014-01-28	cif/ Adding structures of 7053688 via cif-deposit CGI script.	7053688.cif