Crystallography Open Database

Information card for entry 4308935

Preview

Coordinates	4308935.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H22 Cu N10 O
Calculated formula	C16 H20 Cu0.5 N10 O
Title of publication	New Magnetic Copper(II) Coordination Polymers with the Polynitrile Ligand (C[C(CN)2]3)2- and N-Donor Co-ligands
Authors of publication	Smaïl Triki; Franck Thétiot; Fanny Vandevelde; Jean Sala-Pala; Carlos J. Gómez-García
Journal of publication	Inorganic Chemistry
Year of publication	2005
Journal volume	44
Pages of publication	4086 - 4093
a	9.891 ± 0.002 Å
b	9.955 ± 0.002 Å
c	11.608 ± 0.002 Å
α	73.11 ± 0.02°
β	66.83 ± 0.02°
γ	77.32 ± 0.02°
Cell volume	998.2 ± 0.4 Å³
Cell temperature	288 K
Ambient diffraction temperature	288 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.138
Residual factor for significantly intense reflections	0.029
Weighted residual factors for all reflections	0.072
Weighted residual factors for all reflections included in the refinement	0.03
Goodness-of-fit parameter for all reflections	1.121
Goodness-of-fit parameter for all reflections included in the refinement	1.102
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	Mo-Kα
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.	4308935.cif
134621	2015-04-02	The 'cif_fix_values' script with an option '--fix-only-weighting-scheme' and 'cif_filter' script were run over CIF files which included an incorrect value of the data item '_refine_ls_weighting_scheme'. Read the log for more details. There were more than 18k CIF files with values to modify. Usually these incorrect values include comment with formulas, but values of this data item must be an enumerator. The script creates new data item '_refine_ls_weighting_details' to store these comments with formulas, and writes the enumerator 'calc' as a value of data item '_refine_ls_weighting_scheme'. There exists some exceptions in the script.	4308935.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4308935.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4308935.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' ) &	4308935.cif
1526	2010-09-26	cif/4/ Adding new CIFs from Inorg. Chem. 2005 deposited via Web deposition site to the COD test database (and transferede to the main COD database after renaming).	4308935.cif