Crystallography Open Database

Information card for entry 4348120

Preview

Coordinates	4348120.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C102 H217 I4.05 O69 Ti22
Calculated formula	C102 H217 I4.05 O69 Ti22
Title of publication	A Post-Functionalizable Iso-Polyoxotitanate Cage Cluster.
Authors of publication	Hou, Jie; Hu, Junyi; Sun, Qing; Zhang, Guanyun; Tung, Chen-Ho; Wang, Yifeng
Journal of publication	Inorganic chemistry
Year of publication	2016
Journal volume	55
Journal issue	14
Pages of publication	7075 - 7078
a	18.3241 ± 0.001 Å
b	30.6429 ± 0.0018 Å
c	30.9343 ± 0.0018 Å
α	90°
β	95.403 ± 0.003°
γ	90°
Cell volume	17292.5 ± 1.7 Å³
Cell temperature	173.15 K
Ambient diffraction temperature	173.15 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.161
Residual factor for significantly intense reflections	0.0852
Weighted residual factors for significantly intense reflections	0.186
Weighted residual factors for all reflections included in the refinement	0.232
Goodness-of-fit parameter for all reflections included in the refinement	1.114
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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