Crystallography Open Database

Information card for entry 7110860

Preview

Coordinates	7110860.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H37 Mg N S Si
Calculated formula	C29 H37 Mg N S Si
Title of publication	Synthesis and molecular structure of the unsymmetrically substituted magnesium alkyl Mg(Bun){CH[SPh][SiPh2(CH2NC5H10)]}
Authors of publication	Strohmann, Carsten; Abele, Bors C.; Schildbach, Daniel; Strohfeldt, Katja
Journal of publication	Chemical Communications
Year of publication	2000
Journal issue	10
Pages of publication	865
a	12.053 ± 0.003 Å
b	13.678 ± 0.003 Å
c	18.81 ± 0.004 Å
α	89.84 ± 0.02°
β	81.13 ± 0.02°
γ	68.37 ± 0.02°
Cell volume	2843.3 ± 1.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0723
Residual factor for significantly intense reflections	0.0493
Weighted residual factors for all reflections	0.1519
Weighted residual factors for significantly intense reflections	0.1357
Goodness-of-fit parameter for all reflections	1.004
Goodness-of-fit parameter for significantly intense reflections	1.084
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
180222 (current)	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/08.	7110860.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.	7110860.cif
95969	2014-01-28	cif/ Adding structures of 7110860 via cif-deposit CGI script.	7110860.cif