Crystallography Open Database

Information card for entry 4503798

Preview

Coordinates	4503798.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C54 H56 D2 N24 O3 Zn2
Calculated formula	C54 H56 D2 N24 O3 Zn2
Title of publication	Isotope Effect on SHG Response and Ferroelectric Properties of a Homochiral Zinc Coordination Compound Containing Tetrazole Ligand
Authors of publication	Fu, Da-Wei; Zhang, Wen; Xiong, Ren-Gen
Journal of publication	Crystal Growth & Design
Year of publication	2008
Journal volume	8
Journal issue	9
Pages of publication	3461
a	10.5166 ± 0.0008 Å
b	17.3154 ± 0.0012 Å
c	16.247 ± 0.0012 Å
α	90°
β	96.811 ± 0.002°
γ	90°
Cell volume	2937.7 ± 0.4 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273 ± 2 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0725
Residual factor for significantly intense reflections	0.0622
Weighted residual factors for significantly intense reflections	0.1271
Weighted residual factors for all reflections included in the refinement	0.1299
Goodness-of-fit parameter for all reflections included in the refinement	1.029
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
179572 (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 4/50/37.	4503798.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4503798.cif
41771	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 4503797, 4503798 via cif-deposit CGI script.	4503798.cif