Crystallography Open Database

Information card for entry 7700287

Preview

Coordinates	7700287.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	Br Cd Cs3 O12 V4
Calculated formula	Br Cd Cs3 O12 V4
Title of publication	Cs<sub>2</sub>CdV<sub>2</sub>O<sub>6</sub>Cl<sub>2</sub> and Cs<sub>3</sub>CdV<sub>4</sub>O<sub>12</sub>Br: two new non-centrosymmetric oxyhalides containing d<sup>0</sup> and d<sup>10</sup> cations and exhibiting second harmonic generation activity.
Authors of publication	Li, Yanjun; Zhang, Dan; Liu, Lili; Zhang, Weiguo; Zhang, Jiang; Cong, Ye; Li, Xuanke; Halasyamani, P. Shiv
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2019
Journal volume	48
Journal issue	28
Pages of publication	10642 - 10651
a	8.61 ± 0.003 Å
b	17.215 ± 0.006 Å
c	5.733 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	849.8 ± 0.5 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296.15 K
Number of distinct elements	5
Space group number	35
Hermann-Mauguin space group symbol	C m m 2
Hall space group symbol	C 2 -2
Residual factor for all reflections	0.014
Residual factor for significantly intense reflections	0.0139
Weighted residual factors for significantly intense reflections	0.0352
Weighted residual factors for all reflections included in the refinement	0.0357
Goodness-of-fit parameter for all reflections included in the refinement	1.077
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
223768 (current)	2019-11-07	cif/ Updating files of 7700286, 7700287 Original log message: Adding full bibliography for 7700286--7700287.cif.	7700287.cif
216090	2019-06-19	cif/ Adding structures of 7700286, 7700287 via cif-deposit CGI script.	7700287.cif