Crystallography Open Database

Information card for entry 4302237

Preview

Coordinates	4302237.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C8 H23 Ga Mn N5 Se5 Sn Zn0.5
Calculated formula	C8 H23 Ga1.005 Mn N5 Se5 Sn Zn0.495
Title of publication	Molecular Nanocluster with a [Sn4Ga4Zn2Se20]8-T3 Supertetrahedral Core
Authors of publication	Guohai Xu; Peng Guo; Shuyan Song; Hongjie Zhang; Cheng Wang
Journal of publication	Inorganic Chemistry
Year of publication	2009
Journal volume	48
Pages of publication	4628 - 4630
a	17.4951 ± 0.0005 Å
b	17.4951 ± 0.0005 Å
c	13.5849 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	4158 ± 0.3 Å³
Cell temperature	123 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	8
Space group number	117
Hermann-Mauguin space group symbol	P -4 b 2
Hall space group symbol	P -4 -2ab
Residual factor for all reflections	0.0942
Residual factor for significantly intense reflections	0.0517
Weighted residual factors for significantly intense reflections	0.132
Weighted residual factors for all reflections included in the refinement	0.1524
Goodness-of-fit parameter for all reflections included in the refinement	1.067
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
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4302237.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 {}'	4302237.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4302237.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4302237.cif
31986	2012-01-04	cif/ Changing more tags to match the dictionary specifications: -_diffrn_standards_interval_count none -_diffrn_standards_interval_time none -_diffrn_standards_number none +_diffrn_standards_interval_count 0 +_diffrn_standards_interval_time . +_diffrn_standards_number 0	4302237.cif
31985	2012-01-04	cif/ Canging data item '_diffrn_standards_decay_% none' to '_diffrn_standards_decay_% 0'.	4302237.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' ) &	4302237.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.	4302237.cif
1125	2010-04-25	cif/4/ Adding CIFs for the Inorg-Chem-2009_11-24 deposition.	4302237.cif