Crystallography Open Database

Information card for entry 4312410

Preview

Coordinates	4312410.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C4 H6 N4 Na2 Ni O3
Calculated formula	C4 H6 N4 Na2 Ni O3
SMILES	[Na+].O.O.[Na+].[Ni](C#N)(C#N)(C#N)C#N.O
Title of publication	A Solid-State Spectral Effect in Eclipsed Tetracyanonickelates: X-ray Crystal Structure, Polarized Specular Reflectance Spectroscopy, and ZINDO Modeling of Sr[Ni(CN)4].5H2O, Rb2[Ni(CN)4].H2O, and Na2[Ni(CN)4].3H2O
Authors of publication	Frank R. Fronczek; Terry J. Delord; Steven F. Watkins; Petia Gueorguieva; George G. Stanley; Annegret S. Zizza; Jeffrey B. Cornelius; Yves A. Mantz; Ronald L. Musselman
Journal of publication	Inorganic Chemistry
Year of publication	2003
Journal volume	42
Pages of publication	7026 - 7036
a	7.298 ± 0.001 Å
b	8.862 ± 0.001 Å
c	15.132 ± 0.002 Å
α	89.311 ± 0.005°
β	87.326 ± 0.005°
γ	83.772 ± 0.006°
Cell volume	971.8 ± 0.2 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.03
Residual factor for significantly intense reflections	0.024
Weighted residual factors for significantly intense reflections	0.061
Weighted residual factors for all reflections included in the refinement	0.064
Goodness-of-fit parameter for all reflections included in the refinement	1.022
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
179163 (current)	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 4/31/24.	4312410.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4312410.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4312410.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' ) &	4312410.cif
5423	2011-01-04	../uploads/cif-deposit/cod/cif Adding structures of 4312410 via cif-deposit CGI script.	4312410.cif