Crystallography Open Database

Information card for entry 4518321

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Coordinates	4518321.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H28 O9 S2 Ti
Calculated formula	C19 H28 O9 S2 Ti
Title of publication	Large Titanium-Oxo Clusters as Precursors to Synthesize the Single Crystals of Ti-MOFs
Authors of publication	Sun, Yayong; Lu, Dong-Fei; Sun, Yuexin; Gao, Mei-Yan; Zheng, Nan; Gu, Cheng; Wang, Fei; Zhang, Jian
Journal of publication	ACS Materials Letters
Year of publication	2020
Pages of publication	64 - 68
a	10.3196 ± 0.0003 Å
b	22.1225 ± 0.0005 Å
c	11.2683 ± 0.0003 Å
α	90°
β	113.551 ± 0.004°
γ	90°
Cell volume	2358.22 ± 0.13 Å³
Cell temperature	110.88 ± 0.11 K
Ambient diffraction temperature	110.88 ± 0.11 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	0.0345
Residual factor for significantly intense reflections	0.0298
Weighted residual factors for significantly intense reflections	0.0742
Weighted residual factors for all reflections included in the refinement	0.0762
Goodness-of-fit parameter for all reflections included in the refinement	1.026
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.3405 Å
Diffraction radiation type	GaKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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