Crystallography Open Database

Information card for entry 4502531

Preview

Coordinates	4502531.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H16 Mn N19 Na O
Calculated formula	C15 H9 Mn N18 Na
SMILES	[Mn]123([n]4c(nccc4)c4n1nnn4)([n]1c(nccc1)c1n2nnn1)[n]1c(nccc1)c1n3nnn1.[Na+]
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	10.64 ± 0.0012 Å
b	10.64 ± 0.0012 Å
c	13.795 ± 0.003 Å
α	90°
β	90°
γ	120°
Cell volume	1352.5 ± 0.4 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.0934
Residual factor for significantly intense reflections	0.0874
Weighted residual factors for significantly intense reflections	0.2544
Weighted residual factors for all reflections included in the refinement	0.2609
Goodness-of-fit parameter for all reflections included in the refinement	1.172
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
179556 (current)	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/25.	4502531.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4502531.cif
36455	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 4502531 via cif-deposit CGI script.	4502531.cif