Crystallography Open Database

Information card for entry 4321931

4321930 << 4321931 >> 4321932

Preview

Coordinates	4321931.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Bis-(N-methylimidazole-2-carbaldehyde)-zinc-bis-(pentafluorthiphenolate)
Formula	C22 H12 F10 N4 O2 S2 Zn
Calculated formula	C22 H12 F10 N4 O2 S2 Zn
SMILES	[Zn](Sc1c(c(c(c(c1F)F)F)F)F)(Sc1c(c(c(c(c1F)F)F)F)F)([n]1c(n(cc1)C)C=O)[n]1c(n(cc1)C)C=O
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	7.712 ± 0.002 Å
b	11.702 ± 0.002 Å
c	15.247 ± 0.003 Å
α	81.94 ± 0.03°
β	78.75 ± 0.03°
γ	73.5 ± 0.03°
Cell volume	1288.7 ± 0.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0662
Residual factor for significantly intense reflections	0.0373
Weighted residual factors for significantly intense reflections	0.0924
Weighted residual factors for all reflections included in the refinement	0.106
Goodness-of-fit parameter for all reflections included in the refinement	1.048
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
179322 (current)	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.	4321931.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.	4321931.cif
120105	2014-07-12	Adding DOIs to range 4/32 structures.	4321931.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4321931.cif
19794	2011-05-25	../uploads/cif-deposit/cod/cif Adding structures of 4321931 via cif-deposit CGI script.	4321931.cif