Crystallography Open Database

Information card for entry 4321926

4321925 << 4321926 >> 4321927

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Coordinates	4321926.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	[Bis(pentafluorothiophenolato)(methylpyridylmethanol)zinc]
Chemical name	[Bis(pentafluorothiophenolato)(6-methyl-2-pyridylmethanol(N,O))zinc]
Formula	C19 H9 F10 N O S2 Zn
Calculated formula	C19.4525 H8 F10 N O S2 Zn
Title of publication	Alcohol and Aldehyde Adducts of Zinc Thiolates: Structural Modeling of Alcoholdehydrogenase
Authors of publication	Bodo Müller; Astrid Schneider; Markus Tesmer; Heinrich Vahrenkamp
Journal of publication	Inorganic Chemistry
Year of publication	1999
Journal volume	38
Pages of publication	1900 - 1907
a	13.887 ± 0.003 Å
b	10.562 ± 0.002 Å
c	15.353 ± 0.003 Å
α	90°
β	115.46 ± 0.03°
γ	90°
Cell volume	2033.2 ± 0.9 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	7
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	0.0577
Residual factor for significantly intense reflections	0.0525
Weighted residual factors for significantly intense reflections	0.1376
Weighted residual factors for all reflections included in the refinement	0.1432
Goodness-of-fit parameter for all reflections included in the refinement	1.06
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
295934 (current)	2024-11-15	Removed multiple data items that had the 'Y' or 'y' placeholder value.	4321926.cif
211332	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.	4321926.cif
179322	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 4/32/19.	4321926.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.	4321926.cif
130086	2015-01-23	cod/ (robertas@burundukas) The 'cif_fix_values' program was applied to CIFs that have generated the validation messages containing tag '_exptl_crystal_density_meas'. 16946 CIFs had a values that were perceived as 'not measured' and they were changed to '?'. The total of 17089 CIFs was changed. Those that were not corrected by 'cif_fix_values' were reformatted by the parser (e.g. a doi tag was moved to another place). The processing command was: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select distinct codid from validation \ where message like \ "%tag%_exptl_crystal_density_meas'\''%"' -NB \ \| xargs -i sh -c 'cif_fix_values {} \ \| cif_filter --add-cif-header {} \ \| sponge {}'	4321926.cif
120105	2014-07-12	Adding DOIs to range 4/32 structures.	4321926.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4321926.cif
19789	2011-05-25	../uploads/cif-deposit/cod/cif Adding structures of 4321926 via cif-deposit CGI script.	4321926.cif