Crystallography Open Database

Information card for entry 7027505

Preview

Coordinates	7027505.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C56 H62 Cl4 Mo2 N10
Calculated formula	C56 H62 Cl4 Mo2 N10
SMILES	c1c(N(N=[Mo]2(=NN(c3ccccc3)c3ccccc3)([NH2]C(C)(C)C)([Cl][Mo](=NN(c3ccccc3)c3ccccc3)(=NN(c3ccccc3)c3ccccc3)([NH2]C(C)(C)C)([Cl]2)Cl)Cl)c2ccccc2)cccc1
Title of publication	Bis(isodiazene) and related complexes of molybdenum(VI). Syntheses and structures of [Mo(OTf )2(NNPh2)2(py)2], [MoCl(OTf )(NNPh2){NC5H3(CH2C(O)Ph2)2-2,6}], [{MoCl(NNPh2)2(μ-Cl)(NH2But)}2] and [MoTp′Cl(NNPh2)2] [OTf = O3SCF3, Tp′ = tris(3,5-dimethylpyrazolyl)hydroborate]
Authors of publication	Dilworth, Jonathan R.; Gibson, Vernon C.; Davies, Nicola; Redshaw, Carl; White, Andrew P.; Williams, David J.
Journal of publication	Journal of the Chemical Society, Dalton Transactions
Year of publication	1999
Journal issue	16
Pages of publication	2695
a	10.6091 ± 0.0006 Å
b	18.777 ± 0.002 Å
c	14.6059 ± 0.0009 Å
α	90°
β	106.569 ± 0.005°
γ	90°
Cell volume	2788.8 ± 0.4 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	0.0936
Residual factor for significantly intense reflections	0.0588
Weighted residual factors for all reflections	0.5182
Weighted residual factors for significantly intense reflections	0.133
Goodness-of-fit parameter for all reflections	1.025
Goodness-of-fit parameter for significantly intense reflections	1.08
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176453 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7.	7027505.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.	7027505.cif
95426	2014-01-28	cif/ Adding structures of 7027503, 7027504, 7027505, 7027506 via cif-deposit CGI script.	7027505.cif