Crystallography Open Database

Information card for entry 4320978

4320977 << 4320978 >> 4320979

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Coordinates	4320978.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	ASnBu-dimeric
Formula	C8 H18 O2 S2 Sn
Calculated formula	C8 H18 O2 S2 Sn
Title of publication	Formation of a Novel Trinuclear Spirostannoxane Tin(IV) Compound. Crystal and Molecular Structure of [Sn(nBu)(Cl){(OCH2CH2S)2Sn(nBu)}2] and the Stannolane [(nBu)Sn(SCH2CH2O)SCH2CH2OH]
Authors of publication	Raymundo Cea-Olivares; L. Adriana Gómez-Ortiz; Verónica García-Montalvo; Rubén L. Gaviño-Ramírez; Simón Hernández-Ortega
Journal of publication	Inorganic Chemistry
Year of publication	2000
Journal volume	39
Pages of publication	2284 - 2288
a	14.468 ± 0.002 Å
b	10.393 ± 0.001 Å
c	16.479 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	2477.9 ± 0.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0589
Residual factor for significantly intense reflections	0.0393
Weighted residual factors for all reflections	0.0972
Weighted residual factors for significantly intense reflections	0.0907
Goodness-of-fit parameter for all reflections	0.91
Goodness-of-fit parameter for all reflections included in the refinement	0.91
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
211332 (current)	2018-10-05	cif/ Fixing enumeration values for CIF data items _atom_sites_solution_* using cif_fix_values. Data item relocations and exclusion of CIF comment lines might have occurred due to the usage of cif_filter.	4320978.cif
179312	2016-03-23	cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/09.	4320978.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.	4320978.cif
134573	2015-04-01	cod/ (robertas@burundukas) The 'cif_fix_values' script was applied on the CIF files, which had notes in the COD database's table 'validations' generated by the 'cif_validate' validator about misspelling of the enumerable values of the data item '_symmetry_cell_setting'. There was used the option '--fix-only-misspelled'. And there were used 'cif_filter' later in the pipe. Read the log for more details. There were 595 distinct CIF files which had messages from validator. The 'cif_fix_values' script generated 417 messages about corrected misspelled values of enumerators to the log file. Some messages were generated by 'cif_filter' and some changes by the 'cif_filter' were done without messaging to the log file. The 'cif_fix_value' script corrected the enumerators of all data items presented in the file for the replacement of the misspelled values.	4320978.cif
120105	2014-07-12	Adding DOIs to range 4/32 structures.	4320978.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4320978.cif
18302	2011-04-28	../uploads/cif-deposit/cod/cif Adding structures of 4320978 via cif-deposit CGI script.	4320978.cif