Crystallography Open Database

Information card for entry 1502652

Preview

Coordinates	1502652.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H36 Cd N42 O18
Calculated formula	C18 H36 Cd N42 O18
SMILES	[Cd]([n]1nnn(N)c1N)([n]1nnn(N)c1N)([n]1nnn(N)c1N)([n]1nnn(N)c1N)([n]1nnn(N)c1N)[n]1nnn(N)c1N.[O-]c1c(cc(N(=O)=O)cc1N(=O)=O)N(=O)=O.O.O.[O-]c1c(cc(N(=O)=O)cc1N(=O)=O)N(=O)=O.O.O
Title of publication	A Novel Nitrogen-Rich Cadmium Coordination Compound Based on 1,5-Diaminotetrazole: Synthesis, Structure Investigation, and Thermal Properties
Authors of publication	Li, Zhi-Min; Zhang, Jian-Guo; Cui, Yan; Zhang, Tong-Lai; Shu, Yuan-Jie; Sinditskii, Valery P.; Serushkin, Valery V.; Egorshin, Vyacheslav Yu.
Journal of publication	Journal of Chemical & Engineering Data
Year of publication	2010
Journal volume	55
Journal issue	9
Pages of publication	3109
a	10.3425 ± 0.0013 Å
b	10.3727 ± 0.0013 Å
c	11.9922 ± 0.0015 Å
α	110.546 ± 0.002°
β	104.412 ± 0.002°
γ	97.464 ± 0.002°
Cell volume	1132.8 ± 0.2 Å³
Cell temperature	294 ± 2 K
Ambient diffraction temperature	294 ± 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	0.0285
Residual factor for significantly intense reflections	0.0268
Weighted residual factors for significantly intense reflections	0.0683
Weighted residual factors for all reflections included in the refinement	0.0696
Goodness-of-fit parameter for all reflections included in the refinement	1.06
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.	1502652.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 {}'	1502652.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1502652.cif
36605	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 1502652 via cif-deposit CGI script.	1502652.cif