Crystallography Open Database

Information card for entry 7224045

Preview

Coordinates	7224045.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H30 Cl2 O2 P2 Zn
Calculated formula	C36 H30 Cl2 O2 P2 Zn
SMILES	c1ccccc1P(=[O][Zn](Cl)([O]=P(c1ccccc1)(c1ccccc1)c1ccccc1)Cl)(c1ccccc1)c1ccccc1
Title of publication	A new potential nonlinear optical hybrid semi-organic crystal of ZnMnCl4(TPPO)4with attractive physical properties
Authors of publication	Liu, Xiaolong; Wang, Guangqiang; Dang, Yangyang; Zhang, Shaojun; Tian, Hanlin; Ren, Yan; Tao, Xutang
Journal of publication	CrystEngComm
Year of publication	2016
Journal volume	18
Journal issue	10
Pages of publication	1818
a	20.718 ± 0.005 Å
b	33.018 ± 0.005 Å
c	9.751 ± 0.005 Å
α	90 ± 0.005°
β	90 ± 0.005°
γ	90 ± 0.005°
Cell volume	6670 ± 4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	43
Hermann-Mauguin space group symbol	F d d 2
Hall space group symbol	F 2 -2d
Residual factor for all reflections	0.0214
Residual factor for significantly intense reflections	0.0203
Weighted residual factors for significantly intense reflections	0.0555
Weighted residual factors for all reflections included in the refinement	0.0559
Goodness-of-fit parameter for all reflections included in the refinement	1.052
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
177743 (current)	2016-03-05	cif/ Updating files of 7224044, 7224045 Original log message: Adding full bibliography for 7224044--7224045.cif.	7224045.cif
175198	2016-01-28	cif/ Adding structures of 7224044, 7224045 via cif-deposit CGI script.	7224045.cif