Crystallography Open Database

Information card for entry 4507631

Preview

Coordinates	4507631.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C48 H46 N12 O14 Zn2
Calculated formula	C48 H38 N12 O14 Zn2
Title of publication	Tuning Different Kinds of Entangled Networks Formed by Isomers of Bis(1,2,4-triazol-1-ylmethyl)benzene and a Flexible Tetracarboxylate Ligand
Authors of publication	He, Xiang; Lu, Xiao-Peng; Li, Ming-Xing; Morris, Russell E.
Journal of publication	Crystal Growth & Design
Year of publication	2013
Journal volume	13
Journal issue	4
Pages of publication	1649
a	9.611 ± 0.008 Å
b	12.083 ± 0.008 Å
c	12.148 ± 0.008 Å
α	64.229 ± 0.007°
β	75.943 ± 0.007°
γ	77.59 ± 0.008°
Cell volume	1222.7 ± 1.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1291
Residual factor for significantly intense reflections	0.0726
Weighted residual factors for significantly intense reflections	0.1868
Weighted residual factors for all reflections included in the refinement	0.2176
Goodness-of-fit parameter for all reflections included in the refinement	0.959
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
179612 (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 4/50/76.	4507631.cif
85597	2013-05-07	cif/ Adding structures of 4507631 via cif-deposit CGI script.	4507631.cif