Crystallography Open Database

Information card for entry 4311905

4311904 << 4311905 >> 4311906

Preview

Coordinates	4311905.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C10 H8 Cu4 I4 N2
Calculated formula	C10 H8 Cu4 I4 N2
Title of publication	Low-Dimensional Hybrid Copper Halides with Novel D6R Cu6I6 Cores
Authors of publication	Guanghua Li; Zhan Shi; Xiaomin Liu; Zhimin Dai; Shouhua Feng
Journal of publication	Inorganic Chemistry
Year of publication	2004
Journal volume	43
Pages of publication	6884 - 6886
a	13.6242 ± 0.0007 Å
b	4.1976 ± 0.0002 Å
c	31.498 ± 0.002 Å
α	90°
β	99.722 ± 0.004°
γ	90°
Cell volume	1775.47 ± 0.17 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
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	0.0851
Residual factor for significantly intense reflections	0.0455
Weighted residual factors for significantly intense reflections	0.094
Weighted residual factors for all reflections included in the refinement	0.1073
Goodness-of-fit parameter for all reflections included in the refinement	0.954
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
179158 (current)	2016-03-23	cif/4/31/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/31/19.	4311905.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 {}'	4311905.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4311905.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4311905.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	4311905.cif
31985	2012-01-04	cif/ Canging data item '_diffrn_standards_decay_% none' to '_diffrn_standards_decay_% 0'.	4311905.cif
11788	2011-02-22	cif/4/ Redepositing CIFs that were formally processed with an old version of cif_fix_values script.	4311905.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.	4311905.cif
3407	2010-11-15	../uploads/cif-deposit/cod/cif Adding structures of 4311905 via cif-deposit CGI script.	4311905.cif