Crystallography Open Database

Information card for entry 4312458

Preview

Coordinates	4312458.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Diiodo-[bis[methyl-2-pyridinecarboxylateκ^2^N,O]cadmium(II) 0.3 methanol solvate
Formula	C14.3 H15.2 Cd I2 N2 O4.3
Calculated formula	C14.304 H14 Cd I2 N2 O4.305
Title of publication	Reactivity of 2-Pyridinecarboxylic Esters with Cadmium(II) Halides: Study of 113Cd NMR Solid State Spectra and Crystal Structures of Hexacoordinated Complexes [CdI2(C5H4NCOOMe)2] and [CdI2(C5H4NCOOPrn)2]
Authors of publication	Ricard March; Josefina Pons; Josep Ros; William Clegg; Angel Álvarez-Larena; Joan Francesc Piniella; Jesus Sanz
Journal of publication	Inorganic Chemistry
Year of publication	2003
Journal volume	42
Pages of publication	7403 - 7409
a	10.124 ± 0.001 Å
b	15.546 ± 0.001 Å
c	12.385 ± 0.001 Å
α	90°
β	90.91 ± 0.01°
γ	90°
Cell volume	1949 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0459
Residual factor for significantly intense reflections	0.0277
Weighted residual factors for significantly intense reflections	0.0774
Weighted residual factors for all reflections included in the refinement	0.0792
Goodness-of-fit parameter for all reflections included in the refinement	1.076
Diffraction radiation wavelength	0.71069 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.	4312458.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.	4312458.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 {}'	4312458.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4312458.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4312458.cif
5471	2011-01-05	../uploads/cif-deposit/cod/cif Adding structures of 4312458 via cif-deposit CGI script.	4312458.cif