Crystallography Open Database

Information card for entry 4116796

Preview

Coordinates	4116796.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H54 Li Mg N3 Si6
Calculated formula	C18 H54 Li Mg N3 Si6
SMILES	[Si]([N]1([Si](C)(C)C)[Mg]([N]([Si](C)(C)C)([Si](C)(C)C)[Li]1)N([Si](C)(C)C)[Si](C)(C)C)(C)(C)C
Title of publication	Intermetallic Lithium-Magnesium Hexamethyldisilazide: Synthesis and Structure, Discovery of an Oxygen-Centered Variant, and a Reaction with Benzonitrile That Produces a Novel Amidinate Cage Compound with a Trigonal Bipyramidal Li4MgO Core
Authors of publication	Alan R. Kennedy; Robert E. Mulvey; René B. Rowlings
Journal of publication	Journal of the American Chemical Society
Year of publication	1998
Journal volume	120
Pages of publication	7816 - 7824
a	8.994 ± 0.002 Å
b	11.44 ± 0.005 Å
c	16.62 ± 0.004 Å
α	98.33 ± 0.02°
β	92.568 ± 0.019°
γ	105 ± 0.03°
Cell volume	1628.3 ± 0.9 Å³
Cell temperature	123 K
Ambient diffraction temperature	123 ± 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	0.1434
Residual factor for significantly intense reflections	0.0581
Weighted residual factors for significantly intense reflections	0.1457
Weighted residual factors for all reflections included in the refinement	0.1724
Goodness-of-fit parameter for all reflections included in the refinement	1.015
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178938 (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 4/11/67.	4116796.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.	4116796.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4116796.cif
72964	2013-02-04	cif/ Adding structures of 4116796 via cif-deposit CGI script.	4116796.cif