Crystallography Open Database

Information card for entry 1100145

Preview

Coordinates	1100145.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H16 Cu N10 O12
Calculated formula	C14 H16 Cu N10 O12
SMILES	[Cu]12([O]=C3NC(=O)N(C)c4ncc[n]1c34)([OH2])([O]=C1NC(=O)N(C)c3ncc[n]2c13)[OH2].O=N(=O)[O-].O=N(=O)[O-]
Authors of publication	Esther R. Acuna-Cueva; Rene Faure; Nuria A. Illan-Cabeza; Sonia B. Jimenez-Pulido; Miguel N. Moreno-Carretero; Miguel Quiros
Journal of publication	Inorganica Chimica Acta
Year of publication	2003
Journal volume	342
Pages of publication	209 - 218
a	15.1701 ± 0.001 Å
b	8.0805 ± 0.0006 Å
c	17.7233 ± 0.0017 Å
α	90°
β	103.022 ± 0.006°
γ	90°
Cell volume	2116.7 ± 0.3 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 all reflections	0.0446
Residual factor for significantly intense reflections	0.0359
Weighted residual factors for significantly intense reflections	0.0959
Weighted residual factors for all reflections included in the refinement	0.1014
Goodness-of-fit parameter for all reflections included in the refinement	1.073
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.	1100145.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1100145.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	1100145.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' ) &	1100145.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.	1100145.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.	1100145.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/'	1100145.cif
14	2008-01-14	Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files.	1100145.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.	1100145.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)	1100145.cif