Crystallography Open Database

Information card for entry 4317565

Preview

Coordinates	4317565.cif
Original paper (by DOI)	HTML
External links	PubChem

Structure parameters

Formula	C10 H12 Na2 Ni O16
Calculated formula	C10 H12 Na2 Ni O16
SMILES	C12=C(O[Ni]3(O2)([OH2])(OC2=C(C(=O)C(=O)C2=O)O3)[OH2])C(=O)C(=O)C1=O.O.O.[Na+].O.O.[Na+]
Title of publication	Synthesis and Structural Characterization of [Na2M(C5O5)2(H2O)2].4H2O (M = NiII, CuII)
Authors of publication	Chih-Chieh Wang; Cheng-Han Yang; Gene-Hsiang Lee
Journal of publication	Inorganic Chemistry
Year of publication	2002
Journal volume	41
Pages of publication	1015 - 1018
a	6.9223 ± 0.0014 Å
b	7.9382 ± 0.0013 Å
c	8.703 ± 0.002 Å
α	100.54 ± 0.02°
β	111.74 ± 0.02°
γ	99.622 ± 0.015°
Cell volume	422.03 ± 0.17 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 2 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	0.0295
Residual factor for significantly intense reflections	0.025
Weighted residual factors for all reflections	0.0703
Weighted residual factors for significantly intense reflections	0.0683
Goodness-of-fit parameter for all reflections	1.073
Goodness-of-fit parameter for significantly intense reflections	1.11
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
301837 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/31/ Each referenced PubChem compound corresponds to the full crystal structure.	4317565.cif
179255	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 4/31/75.	4317565.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.	4317565.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 {}'	4317565.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4317565.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4317565.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' ) &	4317565.cif
13840	2011-03-07	../uploads/cif-deposit/cod/cif Adding structures of 4317565 via cif-deposit CGI script.	4317565.cif