Crystallography Open Database

Information card for entry 4502464

Preview

Coordinates	4502464.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H18 N2 O6 Zn
Calculated formula	C22 H18 N2 O6 Zn
Title of publication	Zn[Htma][ddm]: An Interesting Three-Dimensional Chiral Nonlinear Optical-Active Zinc-Trimesate Framework†
Authors of publication	Liu, Li; Huang, Shu-Ping; Yang, Guo-Dong; Zhang, Hao; Wang, Xiao-Li; Fu, Zhi-Yong; Dai, Jing-Cao
Journal of publication	Crystal Growth & Design
Year of publication	2010
Journal volume	10
Journal issue	2
Pages of publication	930
a	5.4533 ± 0.0003 Å
b	17.5926 ± 0.001 Å
c	20.542 ± 0.0013 Å
α	90°
β	90°
γ	90°
Cell volume	1970.8 ± 0.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0456
Residual factor for significantly intense reflections	0.0376
Weighted residual factors for significantly intense reflections	0.0857
Weighted residual factors for all reflections included in the refinement	0.0911
Goodness-of-fit parameter for all reflections included in the refinement	1.073
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
179555 (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 4/50/24.	4502464.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4502464.cif
36430	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 4502464 via cif-deposit CGI script.	4502464.cif