Crystallography Open Database

Information card for entry 7027185

Preview

Coordinates	7027185.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C55 H80 Li N4 P3 Si3
Calculated formula	C55 H80 Li N4 P3 Si3
SMILES	P([Si]([C-]([Si](P(c1ccccc1)c1ccccc1)(C)C)[Si](P(c1ccccc1)c1ccccc1)(C)C)(C)C)(c1ccccc1)c1ccccc1.[Li]12([N](CC[N]1(C)C)(C)C)[N](CC[N]2(C)C)(C)C
Title of publication	Reaction of tris[(diphenylphosphino)dimethylsilyl]methane with molybdenum hexacarbonyl and deprotonation to give a salt with a planar carbanion. Crystal structures of (Ph2PMe2Si)3CH and [Li(tmen)2][C(SiMe2PPh2)3], tmen = N,N,N ′,N ′-tetramethylethane-1,2-diamine
Authors of publication	Avent, Anthony G.; Bonafoux, Dominique; Eaborn, Colin; Gupta, Sushil K.; Hitchcock, Peter B.; Smith, J. David
Journal of publication	Journal of the Chemical Society, Dalton Transactions
Year of publication	1999
Journal issue	6
Pages of publication	831
a	15.023 ± 0.004 Å
b	16.592 ± 0.004 Å
c	23.174 ± 0.011 Å
α	90°
β	90.78 ± 0.03°
γ	90°
Cell volume	5776 ± 3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
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	0.1887
Residual factor for significantly intense reflections	0.0897
Weighted residual factors for all reflections	0.1789
Weighted residual factors for significantly intense reflections	0.1445
Goodness-of-fit parameter for all reflections	1.088
Goodness-of-fit parameter for significantly intense reflections	1.269
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
179977 (current)	2016-03-25	cif/7/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/02/71.	7027185.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.	7027185.cif
95121	2014-01-28	cif/ Adding structures of 7027185, 7027186 via cif-deposit CGI script.	7027185.cif