Crystallography Open Database

Information card for entry 7028170

Preview

Coordinates	7028170.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H62 Mg O10 S2
Calculated formula	C26 H62 Mg O10 S2
SMILES	[Mg](OC(=S)OC(C)C)(OC(=S)OC(C)C)([OH]C(C)C)([OH]C(C)C)([OH]C(C)C)[OH]C(C)C.C(C)(O)C.C(C)(C)O
Title of publication	Carbonyl sulfide insertion into Group 2 metal‒isopropoxide bonds; synthesis and crystal structures of [Mg(OCSOPri)2(PriOH)4]· 2PriOH and [{Sr(OCSOPri)2(PriOH)2}n]
Authors of publication	Bezougli, Izoldi K.; Bashall, Alan; McPartlin, Mary; Mingos, D. Michael P.
Journal of publication	Journal of the Chemical Society, Dalton Transactions
Year of publication	1998
Journal issue	16
Pages of publication	2665
a	11.332 ± 0.002 Å
b	14.535 ± 0.002 Å
c	11.538 ± 0.002 Å
α	90°
β	93.8 ± 0.009°
γ	90°
Cell volume	1896.3 ± 0.5 Å³
Cell temperature	198 ± 2 K
Ambient diffraction temperature	198 ± 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	0.1094
Residual factor for significantly intense reflections	0.0631
Weighted residual factors for all reflections	0.1836
Weighted residual factors for significantly intense reflections	0.1538
Goodness-of-fit parameter for all reflections	1.017
Goodness-of-fit parameter for significantly intense reflections	1.122
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
179987 (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 7/02/81.	7028170.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.	7028170.cif
97628	2014-01-29	cif/ Adding structures of 7028170, 7028171 via cif-deposit CGI script.	7028170.cif