Crystallography Open Database

Information card for entry 8101463

Preview

Coordinates	8101463.cif

Structure parameters

Common name	[Cu4(OH)(C3H7O)(S-alkyne)4]
Formula	C43 H72 Cu4 O3 S4
Calculated formula	C43 H72 Cu4 O3 S4
Title of publication	Crystal structure of bis(isopropoxo)(oxo)tetrakis(3,3,6,6-tetramethyl- 1-thia-cyclohept-4-yne)tetracopper(I)-n-hexane (1/1), [Cu4(iso-C3H7O) 2(O)(C10H16S)4] · C6H14, of hydroxo-isopropoxo-oxo-tetrakis (3,3,6,6-tetramethyl-1-thia-cyclohept-4-yne)tetracopper(I), [Cu4(OH) (iso-C3H7O)(O)(C10H16S)4] and of dihydroxo-oxo-tetrakis(3,3,6,6-tetramethyl- 1-thia-cyclohept-4-yne)-tetracopper(I), [Cu4(OH)2(O)(C10H16S)4]
Authors of publication	Olbrich, Falk; Gröger, Gunther; Behrens, Ulrich
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	1999
Journal volume	214
Journal issue	2
Pages of publication	195 - 200
a	18.663 ± 0.006 Å
b	18.709 ± 0.002 Å
c	14.527 ± 0.005 Å
α	90°
β	98.58 ± 0.02°
γ	90°
Cell volume	5016 ± 2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for significantly intense reflections	0.0407
Weighted residual factors for significantly intense reflections	0.1074
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176728 (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 8.	8101463.cif
102502	2014-02-21	cif/8/ (antanas@lokys.ibt.lt) Adding bibliographic information: issue, first page, last page.	8101463.cif
100411	2014-02-06	cif/8/10/ (antanas@lokys.ibt.lt) Adding volume number.	8101463.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	8101463.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.	8101463.cif
907	2009-11-23	cif/ Correcting unquoted string values starting with '['. The list of such COD entries was obtained from the PyCifRW parser error log: grep === ~/tests/pycifrw/all-cod-parse-errors.log \ \| awk '{print $2}' \ \| xargs perl -i -lpe "s/^(\s)_(.)(\s+)\[(.*)\$/\$1_\$2\$3'[\$4'/" The resulting entries were checked with 'vcif', 'cif_filter' (uses our CIFParser) and PyCifRW: svn st \| grep ^M \| awk '{print $NF}' \| sort \| xargs -n1 vcif -l 2048 svn st \| grep ^M \| awk '{print $NF}' \| sort \| xargs -n1 cif_filter > /dev/null svn st $(pwd) \ \| grep ^M \ \| awk '{print $NF}' \ \| sort \ \| xargs -n1 -iX sh -c 'cd ~/tests/pycifrw/; set -x; ./cif_reader.py X' No errors were found.	8101463.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.	8101463.cif
66	2008-01-31	Correcting 10 more CIF files for syntax errors.	8101463.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/'	8101463.cif
14	2008-01-14	Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files.	8101463.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.	8101463.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)	8101463.cif