Crystallography Open Database

Information card for entry 4513381

Preview

Coordinates	4513381.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H18 N10 O4 Zn2
Calculated formula	C26 H18 N10 O4 Zn2
Title of publication	Two New Nonlinear Optical and Ferroelectric Zn(II) Compounds Based on Nicotinic Acid and Tetrazole Derivative Ligands
Authors of publication	Liu, Dong-Sheng; Sui, Yan; Chen, Wen-Tong; Feng, Pingyun
Journal of publication	Crystal Growth & Design
Year of publication	2015
Journal volume	15
Journal issue	8
Pages of publication	4020
a	14.441 ± 0.003 Å
b	10.325 ± 0.002 Å
c	8.9596 ± 0.0018 Å
α	90°
β	96.25 ± 0.03°
γ	90°
Cell volume	1328 ± 0.5 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	5
Space group number	7
Hermann-Mauguin space group symbol	P 1 c 1
Hall space group symbol	P -2yc
Residual factor for all reflections	0.0444
Residual factor for significantly intense reflections	0.0399
Weighted residual factors for significantly intense reflections	0.0806
Weighted residual factors for all reflections included in the refinement	0.0952
Goodness-of-fit parameter for all reflections included in the refinement	1.095
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
176428 (current)	2016-02-13	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	4513381.cif
154571	2015-09-05	cif/ Updating files of 4513381, 4513382 Original log message: Adding full bibliography for 4513381--4513382.cif.	4513381.cif
141485	2015-07-10	cif/ Adding structures of 4513381 via cif-deposit CGI script.	4513381.cif