Crystallography Open Database

Information card for entry 4314060

Preview

Coordinates	4314060.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	[Cu(TINM)(H2O)2](NO3)2(H2O)10
Formula	C14.5 H12 Cu0.5 N3 O13
Calculated formula	C14.5 H12 Cu0.5 N3 O12.98
Title of publication	Ligand Entrapment in Twofold Interpenetrating PtS Matrixes by Metallo-Organic Frameworks
Authors of publication	Kalle I. Nättinen; Kari Rissanen
Journal of publication	Inorganic Chemistry
Year of publication	2003
Journal volume	42
Pages of publication	5126 - 5134
a	10.815 ± 0.0002 Å
b	16.413 ± 0.0003 Å
c	22.7861 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	4044.68 ± 0.14 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	54
Hermann-Mauguin space group symbol	P b c b
Hall space group symbol	-P 2bc 2b
Residual factor for all reflections	0.1282
Residual factor for significantly intense reflections	0.1029
Weighted residual factors for significantly intense reflections	0.28
Weighted residual factors for all reflections included in the refinement	0.3104
Goodness-of-fit parameter for all reflections included in the refinement	1.061
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	4314060.cif
171491	2015-12-13	cif/ (antanas@echidna.ibt.lt) Removing surrounding qoutes ("'") from the _chemical_name_systematic tag values in multiple entries in range 4.	4314060.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 {}'	4314060.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4314060.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4314060.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' ) &	4314060.cif
7132	2011-01-13	../uploads/cif-deposit/cod/cif Adding structures of 4314060 via cif-deposit CGI script.	4314060.cif