Crystallography Open Database

Information card for entry 1514906

Preview

Coordinates	1514906.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H16 Cd N4 O8 S
Calculated formula	C12 H16 Cd N4 O8 S
Title of publication	Mechanism of Nonlinear Optical Enhancement and Supramolecular Isomerism in 1D Polymeric Zn(II) and Cd(II) Sulfates with Pyridine-4-aldoxime Ligands
Authors of publication	Croitor, Lilia; Coropceanu, Eduard B.; Masunov, Artëm E.; Rivera-Jacquez, Hector J.; Siminel, Anatolii V.; Fonari, Marina S.
Journal of publication	The Journal of Physical Chemistry C
Year of publication	2014
Journal volume	118
Journal issue	17
Pages of publication	9217
a	6.8863 ± 0.0009 Å
b	10.0489 ± 0.0009 Å
c	12.7212 ± 0.0013 Å
α	90°
β	90.543 ± 0.01°
γ	90°
Cell volume	880.26 ± 0.17 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0678
Residual factor for significantly intense reflections	0.0625
Weighted residual factors for significantly intense reflections	0.1454
Weighted residual factors for all reflections included in the refinement	0.1545
Goodness-of-fit parameter for all reflections included in the refinement	1.079
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1514906.cif
112785	2014-05-04	cif/ Updating files of 1514905, 1514906, 1514907, 1514908, 1514909 Original log message: Adding full bibliography for 1514905--1514909.cif.	1514906.cif
110423	2014-04-19	cif/ Adding structures of 1514905, 1514906, 1514907, 1514908, 1514909 via cif-deposit CGI script.	1514906.cif