Crystallography Open Database

Information card for entry 7110498

Preview

Coordinates	7110498.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C46 H48 N2 O4 Os P2 S2 Si
Calculated formula	C46 H48 N2 O4 Os P2 S2 Si
SMILES	[Os]1([Si]23OCCN(CCO2)CCO3)([S]=C(S1)N(C)C)([P](c1ccccc1)(c1ccccc1)c1ccccc1)([P](c1ccccc1)(c1ccccc1)c1ccccc1)C#[O]
Title of publication	The synthesis and crystal structure of the first metal-bound stannatrane complex Os(Sn[OCH2CH2]3N)(η2-S2CNMe2)(CO)(PPh3)2: structural comparisons with the analogous silatrane complex Os(Si[OCH2CH2]3N)(η2-S2CNMe2)(CO)(PPh3)2
Authors of publication	Rickard, Clifton E. F.; Roper, Warren R.; Woodman, Timothy J.; James Wright, L.
Journal of publication	Chemical Communications
Year of publication	1999
Journal issue	9
Pages of publication	837
a	19.9139 ± 0.0002 Å
b	9.9449 ± 0.0001 Å
c	22.2254 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	4401.56 ± 0.07 Å³
Cell temperature	203 ± 2 K
Ambient diffraction temperature	203 ± 2 K
Number of distinct elements	8
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for all reflections	0.0395
Residual factor for significantly intense reflections	0.0346
Weighted residual factors for significantly intense reflections	0.0737
Weighted residual factors for all reflections included in the refinement	0.0762
Goodness-of-fit parameter for all reflections included in the refinement	1.173
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
180218 (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 7/11/04.	7110498.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.	7110498.cif
95271	2014-01-28	cif/ Adding structures of 7110497, 7110498 via cif-deposit CGI script.	7110498.cif