Crystallography Open Database

Information card for entry 1100678

Preview

Coordinates	1100678.cif

Structure parameters

Formula	C20 H21 Cl4 Cu2 N5 S2
Calculated formula	C20 H21 Cl4 Cu2 N5 S2
SMILES	[Cu]12(Cl)(Cl)[S](Cc3[n]1cccc3)Cc1[n]2cc2[n]([Cu]3(Cl)(Cl)[S](C2)Cc2[n]3cccc2)c1.C(#N)C
a	14.363 ± 0.005 Å
b	11.881 ± 0.003 Å
c	15.71 ± 0.005 Å
α	90°
β	107.664 ± 0.005°
γ	90°
Cell volume	2554.4 ± 1.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.154
Residual factor for significantly intense reflections	0.0596
Weighted residual factors for significantly intense reflections	0.1073
Weighted residual factors for all reflections included in the refinement	0.1382
Goodness-of-fit parameter for all reflections included in the refinement	0.979
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1100678.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	1100678.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.	1100678.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.	1100678.cif
900	2009-11-21	cif/ Renaming data blocks of all COD CIFs so that they have COD number (taken from the COD file name) as their datablock number: find ? -name \.cif \ \| xargs \ perl \ -MFile::Basename \ -i \ -lpe 's/^data_([^\s])/"data_".basename($ARGV, ".cif")/e' After this change, 'cif2cod' will give correct keys in the generated table. Also, data block names are guaranteed to be distinct, so any subset of COD CIFs can be concatenated into one file without introducing ambiguity.	1100678.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.	1100678.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/'	1100678.cif
14	2008-01-14	Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files.	1100678.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.	1100678.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)	1100678.cif