Crystallography Open Database

Information card for entry 4135106

Preview

Coordinates	4135106.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	F36 H4 K16 Mo6 O10 Ti3
Calculated formula	F36 H4 K16 Mo6 O10 Ti3
Title of publication	Multimodal Structure Solution with <sup>19</sup>F NMR Crystallography of Spin Singlet Molybdenum Oxyfluorides.
Authors of publication	Ding, Fenghua; Griffith, Kent J.; Koçer, Can P; Saballos, Richard; Wang, Yiran; Zhang, Chi; Nisbet, Matthew L.; Morris, Andrew J.; Rondinelli, James M.; Poeppelmeier, Kenneth R.
Journal of publication	Journal of the American Chemical Society
Year of publication	2020
a	6.3368 ± 0.0001 Å
b	24.8645 ± 0.0002 Å
c	14.7128 ± 0.0001 Å
α	90°
β	94.419 ± 0.001°
γ	90°
Cell volume	2311.28 ± 0.04 Å³
Cell temperature	296.1 ± 0.3 K
Ambient diffraction temperature	296.1 ± 0.3 K
Number of distinct elements	6
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	0.0216
Residual factor for significantly intense reflections	0.0189
Weighted residual factors for significantly intense reflections	0.041
Weighted residual factors for all reflections included in the refinement	0.0418
Goodness-of-fit parameter for all reflections included in the refinement	1.058
Diffraction radiation probe	x-ray
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
253671 (current)	2020-07-03	cif/ Adding structures of 4135103, 4135104, 4135105, 4135106 via cif-deposit CGI script.	4135106.cif