Crystallography Open Database

Information card for entry 4126911

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Coordinates	4126911.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 Cl22 K2.5 N6 O76 Ti12
Calculated formula	C18 Cl16 K2.5 N6 O66 Ti12
Title of publication	Titanium-Oxide Host Clusters with Exchangeable Guests.
Authors of publication	Zhang, Guanyun; Li, Wenyun; Liu, Caiyun; Jia, Jiong; Tung, Chen-Ho; Wang, Yifeng
Journal of publication	Journal of the American Chemical Society
Year of publication	2017
a	11.6472 ± 0.0009 Å
b	14.8259 ± 0.0012 Å
c	16.4433 ± 0.0013 Å
α	68.408 ± 0.001°
β	74.836 ± 0.001°
γ	85.085 ± 0.001°
Cell volume	2548.1 ± 0.3 Å³
Cell temperature	173 K
Ambient diffraction temperature	173 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1383
Residual factor for significantly intense reflections	0.1166
Weighted residual factors for significantly intense reflections	0.2855
Weighted residual factors for all reflections included in the refinement	0.2967
Goodness-of-fit parameter for all reflections included in the refinement	1.128
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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