Crystallography Open Database

Information card for entry 4308305

Preview

Coordinates	4308305.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H34 B F6 Mo N8 O P S3
Calculated formula	C22 H34 B F6 Mo N8 O P S3
SMILES	[Mo]12(=O)([S]=c3n(C)ccn3[BH](n3ccn(C)c3=[S]1)n1ccn(C)c1=[S]2)(C#[N]C(C)(C)C)C#[N]C(C)(C)C.[P](F)(F)(F)(F)(F)[F-]
Title of publication	Oxo-Molybdenum(VI,V,IV) Complexes of the Facially Coordinating Tris(mercaptoimidazolyl)borate Ligand: Synthesis, Characterization, and Oxygen Atom Transfer Reactivity
Authors of publication	Ba L. Tran; Carl J. Carrano
Journal of publication	Inorganic Chemistry
Year of publication	2007
Journal volume	46
Pages of publication	5429 - 5438
a	11.5639 ± 0.0015 Å
b	25.181 ± 0.003 Å
c	12.0206 ± 0.0014 Å
α	90°
β	99.227 ± 0.007°
γ	90°
Cell volume	3455 ± 0.7 Å³
Cell temperature	240 ± 2 K
Ambient diffraction temperature	240 ± 2 K
Number of distinct elements	9
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0581
Residual factor for significantly intense reflections	0.0355
Weighted residual factors for significantly intense reflections	0.0819
Weighted residual factors for all reflections included in the refinement	0.0936
Goodness-of-fit parameter for all reflections included in the refinement	1.037
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
179121 (current)	2016-03-23	cif/4/30/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/30/83.	4308305.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4308305.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4308305.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.	4308305.cif
1194	2010-06-06	cif/4/ Adding data from Inorg-Chem-2007_01-13/ processing directory.	4308305.cif