Crystallography Open Database

Information card for entry 1100769

Preview

Coordinates	1100769.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H20 B Cl N6 S2 Zn
Calculated formula	C18 H20 B Cl N6 S2 Zn
SMILES	[Zn]12([S]=c3n([BH](n4[n]1ccc4)n1[n]2ccc1)ccn3C(C)C)Sc1ccc(Cl)cc1
Title of publication	Zinc-Thiolate Complexes of the Bis(pyrazolyl)(thioimidazolyl)hydroborate Tripods for the Modeling of Thiolate Alkylating Enzymes
Authors of publication	Mian Ji; Boumahdi Benkmil; Heinrich Vahrenkamp
Journal of publication	Inorganic Chemistry
Year of publication	2005
Journal volume	44
Journal issue	10
Pages of publication	3518 - 3523
a	20.688 ± 0.004 Å
b	8.5506 ± 0.0017 Å
c	25.364 ± 0.005 Å
α	90°
β	100.111 ± 0.004°
γ	90°
Cell volume	4417.1 ± 1.5 Å³
Cell temperature	245 ± 2 K
Ambient diffraction temperature	245 ± 2 K
Number of distinct elements	7
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0631
Residual factor for significantly intense reflections	0.0351
Weighted residual factors for significantly intense reflections	0.07
Weighted residual factors for all reflections included in the refinement	0.0774
Goodness-of-fit parameter for all reflections included in the refinement	0.892
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
175230 (current)	2016-01-28	cif/1/10/ (antanas@echidna.ibt.lt) Updating bibliography for entries 1100764, 1100765, 1100766, 1100767, 1100768, 1100769.	1100769.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1100769.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	1100769.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.	1100769.cif
1523	2010-09-25	cif/{1,4} Updating unambiguously identified Inorg. Chem. 2005 structures from the recent Web deposition. Corrdinates of the sructures are not changed, only the bibliograpy and crystallographic information has been updated.	1100769.cif
966	2010-01-30	cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated.	1100769.cif
853	2009-11-16	cif/ Reconstructing spacegroup designators from the symmetry operators were possible. The comands used can be found in the log file reformat-spacegroups-2009.11.14.log committed with the current revision. Only lines that contained spacegroup designators were changed, and all files pass vcif test after the conversion.	1100769.cif
19	2008-01-26	Changing all end-of-line codes from DOS style to UNIX style in all COD CIF files, for more convenient processing: In the cod/cif/ directory: ff \*.cif \| xargs perl -i -pe 's/\r\n/\n/'	1100769.cif
14	2008-01-14	Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files.	1100769.cif
13	2008-01-13	Setting the svn:keywords property to "Author Date Revision URL Id" for all CIF files in the cod/cif directory.	1100769.cif
1	2007-11-30	Adding all .cif files from the COD, downloaded in a Cod.zip file on 2007.02.07 (and the same Cod.zip is downloadable today, on 2007.11.29)	1100769.cif