Crystallography Open Database

Information card for entry 4300895

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Coordinates	4300895.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H40 N6 O4 S2 Zn2
Calculated formula	C42.6667 H44 N6.66667 O2.66667 S1.33333 Zn1.33333
SMILES	[Zn]12([n]3[n](c(C)cc3C)C([n]3[n]1c(cc3C)C)C(O2)(c1ccccc1)c1ccccc1)Sc1ccccc1NC(=O)C
Title of publication	H-Bonding Interactions and Control of Thiolate Nucleophilicity and Specificity in Model Complexes of Zinc Metalloproteins
Authors of publication	Jennifer N. Smith; Justin T. Hoffman; Zahida Shirin; Carl J. Carrano
Journal of publication	Inorganic Chemistry
Year of publication	2005
Journal volume	44
Pages of publication	2012 - 2017
a	34.5132 ± 0.0009 Å
b	8.4159 ± 0.0002 Å
c	20.7128 ± 0.0005 Å
α	90°
β	95.09 ± 0.001°
γ	90°
Cell volume	5992.5 ± 0.3 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0637
Residual factor for significantly intense reflections	0.0387
Weighted residual factors for significantly intense reflections	0.0982
Weighted residual factors for all reflections included in the refinement	0.1136
Goodness-of-fit parameter for all reflections included in the refinement	0.995
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
179046 (current)	2016-03-22	cif/4/30/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/30/08.	4300895.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4300895.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4300895.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.	4300895.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.	4300895.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.	4300895.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.	4300895.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/'	4300895.cif
14	2008-01-14	Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files.	4300895.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.	4300895.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)	4300895.cif