Crystallography Open Database

Information card for entry 8102448

Preview

Coordinates	8102448.cif

Structure parameters

Chemical name	catena-(Hexa-aqua-tetrakis(isocyanurato)-nickel-di-sodium), C~12~H~20~N~12~Na~2~Ni~1~O~18~
Formula	C12 H20 N12 Na2 Ni O18
Calculated formula	C12 H20 N12 Na2 Ni O18
SMILES	C1(=O)NC(=O)NC(=O)N1[Ni]([OH2])([OH2])N1C(=O)NC(=O)NC1=O.O=C1NC(=O)NC([O-])=N1.O.O.[Na+].O.O=C1NC(=O)NC([O-])=N1.[Na+].O
Title of publication	Crystal structure of catena-(hexaaqua-tetrakis(isocyanurato)nickel-disodium), Na2Ni(H2O)6(C3N3O3)4
Authors of publication	Meng Guo; Fang-Fang Jian
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2009
Journal volume	224
Journal issue	4
Pages of publication	573
a	6.76 ± 0.0014 Å
b	10.443 ± 0.002 Å
c	10.455 ± 0.002 Å
α	62.83 ± 0.03°
β	83.72 ± 0.03°
γ	71.82 ± 0.03°
Cell volume	623.4 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	294 ± 2 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	0.0299
Residual factor for significantly intense reflections	0.0273
Weighted residual factors for significantly intense reflections	0.0733
Weighted residual factors for all reflections included in the refinement	0.0754
Goodness-of-fit parameter for all reflections included in the refinement	1.003
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.	8102448.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	8102448.cif
13187	2011-03-06	../uploads/cif-deposit/cod/cif Adding structures of 8102448 via cif-deposit CGI script.	8102448.cif