Crystallography Open Database

Information card for entry 7027537

Preview

Coordinates	7027537.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C48 H49 F5 Mo N2 O
Calculated formula	C48 H49 F5 Mo N2 O
SMILES	[Mo](Oc1c(F)c(F)c(F)c(F)c1F)(=NN(c1ccccc1)c1ccccc1)(CC(C)(C)c1ccccc1)(CC(C)(C)c1ccccc1)CC(C)(C)c1ccccc1
Title of publication	Molybdenum and tungsten mono-isodiazene complexes with alkyl ligands as ring-opening metathesis polymerisation procatalysts. Crystal and molecular structures of [Mo(CH2CMe2Ph)3(NNPh2)(OC6F5)], [W(CH2SiMe3)3(NNPh2)(OC6F5)] and [WCl2(NNPh2)(OC6F5)2(thf )]
Authors of publication	Dilworth, Jonathan R.; Gibson, Vernon C.; Redshaw, Carl; White, Andrew J. P.; Williams, David J.
Journal of publication	Journal of the Chemical Society, Dalton Transactions
Year of publication	1999
Journal issue	16
Pages of publication	2701
a	11.809 ± 0.003 Å
b	11.9047 ± 0.0014 Å
c	16.348 ± 0.003 Å
α	87.302 ± 0.012°
β	81.012 ± 0.015°
γ	66.879 ± 0.011°
Cell volume	2087.4 ± 0.7 Å³
Cell temperature	203 ± 2 K
Ambient diffraction temperature	203 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0428
Residual factor for significantly intense reflections	0.0408
Weighted residual factors for all reflections	0.2221
Weighted residual factors for significantly intense reflections	0.11
Goodness-of-fit parameter for all reflections	1.022
Goodness-of-fit parameter for significantly intense reflections	1.028
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.	7027537.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.	7027537.cif
95453	2014-01-28	cif/ Adding structures of 7027537, 7027538, 7027539 via cif-deposit CGI script.	7027537.cif