Crystallography Open Database

Information card for entry 1565679

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Coordinates	1565679.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	Cl H57 Mo8 N12 O56.5 P9
Calculated formula	Cl H57 Mo8 N12 O56.5 P9
Title of publication	[NH4]12[(MoO2)2O(HPO4)2]4[PO4]Cl·0.5H2O: A mixed phosphomolybdate with nonlinear optical properties
Authors of publication	Jiang, Zhongqi; Chen, Wenqiang; Jing, Qun; Lee, Ming-Hsien; Chen, Zhaohui
Journal of publication	Inorganica Chimica Acta
Year of publication	2020
Journal volume	499
Pages of publication	119198
a	9.7089 ± 0.0004 Å
b	9.7089 ± 0.0004 Å
c	14.5943 ± 0.0016 Å
α	90°
β	90°
γ	90°
Cell volume	1375.7 ± 0.17 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	81
Hermann-Mauguin space group symbol	P -4
Hall space group symbol	P -4
Residual factor for all reflections	0.0142
Residual factor for significantly intense reflections	0.0139
Weighted residual factors for significantly intense reflections	0.0341
Weighted residual factors for all reflections included in the refinement	0.0342
Goodness-of-fit parameter for all reflections included in the refinement	1.116
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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