Crystallography Open Database

Information card for entry 8102518

Preview

Coordinates	8102518.cif

Structure parameters

Chemical name	Triaqua-(4-hydroxypyridine-2,6-dicarboxy-N,O,O')cobalt(II) monohydrate, Co[(C~7~NO~5~H~3~)(H~2~O)~3~](H~2~O)
Formula	C7 H11 Co N O9
Calculated formula	C7 H11 Co N O9
SMILES	[Co]12([OH2])([OH2])([OH2])OC(=O)c3[n]2c(cc(O)c3)C(=O)O1.O
Title of publication	Crystal structure of triaqua-(4-hydroxypyridine-2,6-dicarboxy-N,O,O')cobalt(II) monohydrate, Co(H2O)3(C7NO5H3) · H2O
Authors of publication	Jian-Ping Zou; Qiu-Ju Xing; Qiang Peng; An-Min Deng; Zhi-Min Huang
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2009
Journal volume	224
Journal issue	4
Pages of publication	599
a	11.8859 ± 0.0018 Å
b	8.2131 ± 0.0013 Å
c	12.1894 ± 0.0019 Å
α	90°
β	117.724 ± 0.002°
γ	90°
Cell volume	1053.3 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
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	0.0284
Residual factor for significantly intense reflections	0.0246
Weighted residual factors for significantly intense reflections	0.0769
Weighted residual factors for all reflections included in the refinement	0.0808
Goodness-of-fit parameter for all reflections included in the refinement	0.969
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
176728 (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 8.	8102518.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	8102518.cif
13257	2011-03-06	../uploads/cif-deposit/cod/cif Adding structures of 8102518 via cif-deposit CGI script.	8102518.cif