Crystallography Open Database

Information card for entry 8102683

Preview

Coordinates	8102683.cif

Structure parameters

Chemical name	triaqua-(2,2'-bipyridyl)-( 2,3-naphthalenedicarboxylic acid) nickel (II), Ni(C~12~H~6~O~4~)(C~10~H~8~N~2~)(H~2~O)~3~
Formula	C22 H20 N2 Ni O7
Calculated formula	C22 H20 N2 Ni O7
SMILES	[Ni]1([n]2c(c3cccc[n]13)cccc2)(OC(=O)c1cc2ccccc2cc1C(=O)[O-])([OH2])([OH2])[OH2]
Title of publication	Crystal structure of triaqua(2,2'-bipyridyl)-(2,3-naphthalenedicarboxylato)nickel(II), Ni(H2O)3(C10H8N2)(C12H6O4)
Authors of publication	Chun-Sen Liu; Qiang Zhang; Min Hu
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2010
Journal volume	225
Journal issue	3
Pages of publication	449
a	7.2062 ± 0.0005 Å
b	12.222 ± 0.0006 Å
c	23.1761 ± 0.0018 Å
α	90°
β	94.529 ± 0.007°
γ	90°
Cell volume	2034.8 ± 0.2 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	0.0485
Residual factor for significantly intense reflections	0.0291
Weighted residual factors for significantly intense reflections	0.0508
Weighted residual factors for all reflections included in the refinement	0.0524
Goodness-of-fit parameter for all reflections included in the refinement	1.009
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.	8102683.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	8102683.cif
13422	2011-03-06	../uploads/cif-deposit/cod/cif Adding structures of 8102683 via cif-deposit CGI script.	8102683.cif