Crystallography Open Database

Information card for entry 4116310

Preview

Coordinates	4116310.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H42 F6 P3 W
Calculated formula	C36 H42 F6 P3 W
SMILES	[WH3]12345([P](c6ccccc6)(c6ccccc6)CC[P]1(c1ccccc1)c1ccccc1)[c]1([c]2([c]3([c]4([c]51C)C)C)C)C.[P](F)(F)(F)(F)(F)[F-]
Title of publication	Stable Paramagnetic Half-Sandwich Mo(V) and W(V) Polyhydride Complexes. Structural, Spectroscopic, Electrochemical, Theoretical, and Decomposition Mechanism Studies of [Cp*MH3(dppe)]+ (M = Mo, W)
Authors of publication	Brett Pleune; Dolores Morales; Rita Meunier-Prest; Philippe Richard; Edmond Collange; James C. Fettinger; Rinaldo Poli
Journal of publication	Journal of the American Chemical Society
Year of publication	1999
Journal volume	121
Pages of publication	2209 - 2225
a	14.3763 ± 0.0008 Å
b	16.6844 ± 0.0015 Å
c	15.0123 ± 0.0012 Å
α	90°
β	100.424 ± 0.006°
γ	90°
Cell volume	3541.4 ± 0.5 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 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	0.0713
Residual factor for significantly intense reflections	0.0412
Weighted residual factors for all reflections	0.0861
Weighted residual factors for significantly intense reflections	0.0767
Goodness-of-fit parameter for all reflections	1.076
Goodness-of-fit parameter for significantly intense reflections	1.131
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
178934 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/63.	4116310.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.	4116310.cif
70922	2013-01-12	cif/ Adding structures of 4116310 via cif-deposit CGI script.	4116310.cif