Crystallography Open Database

Information card for entry 4309958

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Coordinates	4309958.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44 H47 B N8 O2 S4 Zn
Calculated formula	C44 H47 B N8 O2 S4 Zn
SMILES	[Zn]12([S]=c3n([BH](n4c(=[S]1)n(cc4)c1ccc(cc1)C(C)C)n1c(=[S]2)n(cc1)c1ccc(cc1)C(C)C)ccn3c1ccc(cc1)C(C)C)Sc1ccc(N(=O)=O)cc1.N#CC
Title of publication	Tris(thioimidazolyl)borate-Zinc-Thiolate Complexes for the Modeling of Biological Thiolate Alkylations
Authors of publication	Mohamed M. Ibrahim; Jan Seebacher; Gunther Steinfeld; Heinrich Vahrenkamp
Journal of publication	Inorganic Chemistry
Year of publication	2005
Journal volume	44
Pages of publication	8531 - 8538
a	12.5231 ± 0.0011 Å
b	14.2467 ± 0.0013 Å
c	15.5339 ± 0.0014 Å
α	107.608 ± 0.002°
β	104.358 ± 0.002°
γ	109.185 ± 0.002°
Cell volume	2301.6 ± 0.4 Å³
Cell temperature	206 ± 2 K
Ambient diffraction temperature	206 ± 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	0.1924
Residual factor for significantly intense reflections	0.0709
Weighted residual factors for significantly intense reflections	0.1681
Weighted residual factors for all reflections included in the refinement	0.2425
Goodness-of-fit parameter for all reflections included in the refinement	0.94
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.	4309958.cif
179137	2016-03-23	cif/4/30/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/30/99.	4309958.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 {}'	4309958.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4309958.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4309958.cif
17004	2011-03-31	cif/ Commiting CIFs, that were updated with the 'cif_fix_values' script, using options '--fix-misspelled replacement_values.lst', '--fix-temperature' and '--fix-enums' with built-in table of enum values. The following cmd was used: > (set -x; find ? -name \*.cif \| sort \| xargs -i sh -c 'if !( > cif_fix_values --fix-misspelled ~/../inputs/replacament_values.lst {} \| > cif_filter --add-cif-header {} \| > sponge {} ) 2>&1 \| grep NOTE; then svn revert {}; > fi' ) &	4309958.cif
5312	2011-01-03	cif/ Adding files, updated with the 'cif_fix_enum' program and the cif_core.dic dictionary. The enumerator values were fixed, mostly incorrect case, but also some values that had extra underscores, dashes or spaces. Unfortunately, 22 had non-ASCII characters with the 8-th bit set, and these got incorrectly interpreted as latin1 characters and converted to their UTF8 equivalents by Perl. To fix the structures, however, they need to be redeposited from the original files with the new CIFParser/cif_filter version.	4309958.cif
1526	2010-09-26	cif/4/ Adding new CIFs from Inorg. Chem. 2005 deposited via Web deposition site to the COD test database (and transferede to the main COD database after renaming).	4309958.cif