Crystallography Open Database

Information card for entry 4502533

Preview

Coordinates	4502533.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H17 N19 Na Ni O1.5
Calculated formula	C15 H9 N18 Na Ni
SMILES	[Na+].n1c(c2n3nnn2)[n]([Ni]243([n]3c(c5nnnn45)nccc3)[n]3c(c4nnnn24)nccc3)ccc1
Title of publication	Syntheses, Structures, and Properties of Honeycomb and Square Grid Coordination Polymers with In Situ Formed 5-(2′-Pyrimidyl)tetrazolate
Authors of publication	Zhang, Jian-Yong; Cheng, Ai-Ling; Sun, Qian; Yue, Qi; Gao, En-Qing
Journal of publication	Crystal Growth & Design
Year of publication	2010
Journal volume	10
Journal issue	7
Pages of publication	2908
a	10.3189 ± 0.0006 Å
b	10.3189 ± 0.0006 Å
c	14.0839 ± 0.0016 Å
α	90°
β	90°
γ	120°
Cell volume	1298.73 ± 0.18 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	163
Hermann-Mauguin space group symbol	P -3 1 c
Hall space group symbol	-P 3 2c
Residual factor for all reflections	0.0376
Residual factor for significantly intense reflections	0.0348
Weighted residual factors for significantly intense reflections	0.0916
Weighted residual factors for all reflections included in the refinement	0.0926
Goodness-of-fit parameter for all reflections included in the refinement	1.11
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4502533.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4502533.cif
36457	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 4502533 via cif-deposit CGI script.	4502533.cif