Crystallography Open Database

Information card for entry 1546839

Preview

Coordinates	1546839.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20.5 H14 N5.5 O9.5 S2 Zn2
Calculated formula	C16 H4 N4 O8 S2 Zn2
Title of publication	Unique structural micro-adjustments in a new benzothiadiazole-derived Zn( <scp>ii</scp> ) metal organic framework via simple photochemical decarboxylation
Authors of publication	Han, Xiao; Cheng, Qing; Meng, Xiangru; Shao, Zhichao; Ma, Ke; Wei, Donghui; Ding, Jie; Hou, Hongwei
Journal of publication	Chemical Communications
Year of publication	2017
Journal volume	53
Journal issue	74
Pages of publication	10314 - 10317
a	19.3615 ± 0.0001 Å
b	19.3615 ± 0.0001 Å
c	14.1645 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	5309.81 ± 0.08 Å³
Cell temperature	120 ± 0.1 K
Ambient diffraction temperature	120 ± 0.1 K
Number of distinct elements	6
Space group number	96
Hermann-Mauguin space group symbol	P 43 21 2
Hall space group symbol	P 4nw 2abw
Residual factor for all reflections	0.0486
Residual factor for significantly intense reflections	0.0416
Weighted residual factors for significantly intense reflections	0.1089
Weighted residual factors for all reflections included in the refinement	0.1126
Goodness-of-fit parameter for all reflections included in the refinement	1.039
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
282777 (current)	2023-04-20	cod/ (saulius@starta) Updating COD bibliographies for 271 COD entries identified by R.M.	1546839.cif
199955	2017-08-26	cif/ Adding structures of 1546839, 1546840, 1546841 via cif-deposit CGI script.	1546839.cif