Crystallography Open Database

Information card for entry 4510764

Preview

Coordinates	4510764.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C46 H28 N2 O12 S4 Zn2
Calculated formula	C46 H28 N2 O12 S4 Zn2
Title of publication	Six New 2D or 3D Metal‒Organic Frameworks Based on Bithiophene-Containing Ligand and Dicarboxylates: Syntheses, Structures, and Properties
Authors of publication	Shi, Zhi-Qiang; Li, Yi-Zhi; Guo, Zi-Jian; Zheng, He-Gen
Journal of publication	Crystal Growth & Design
Year of publication	2013
Journal volume	13
Journal issue	7
Pages of publication	3078
a	13.7472 ± 0.0012 Å
b	21.8339 ± 0.0019 Å
c	15.9121 ± 0.0014 Å
α	90°
β	115.59°
γ	90°
Cell volume	4307.6 ± 0.7 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0952
Residual factor for significantly intense reflections	0.0616
Weighted residual factors for significantly intense reflections	0.1789
Weighted residual factors for all reflections included in the refinement	0.2193
Goodness-of-fit parameter for all reflections included in the refinement	1.143
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
179654 (current)	2016-03-24	cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/07.	4510764.cif
113152	2014-05-08	cif/ Adding structures of 4510760, 4510761, 4510762, 4510763, 4510764, 4510765 via cif-deposit CGI script.	4510764.cif