Crystallography Open Database

Information card for entry 1557628

Preview

Coordinates	1557628.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C H N O Ti
Calculated formula	C1.28244 H0.549618 N0.183206 O0.366412 Ti0.0610687
Title of publication	Twist and sliding dynamics between interpenetrated frames in Ti-MOF revealing high proton conductivity
Authors of publication	Cao, Jing; Ma, Wenjie; Lyu, Kangjie; Zhuang, Lin; Cong, Hengjiang; Deng, Hexiang
Journal of publication	Chemical Science
Year of publication	2020
Journal volume	11
Journal issue	15
Pages of publication	3978 - 3985
a	21.1205 ± 0.0003 Å
b	21.1205 ± 0.0003 Å
c	21.1205 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	9421.3 ± 0.2 Å³
Cell temperature	199.99 ± 0.1 K
Ambient diffraction temperature	199.99 ± 0.1 K
Number of distinct elements	5
Space group number	205
Hermann-Mauguin space group symbol	P a -3
Hall space group symbol	-P 2ac 2ab 3
Residual factor for all reflections	0.1197
Residual factor for significantly intense reflections	0.1096
Weighted residual factors for significantly intense reflections	0.3658
Weighted residual factors for all reflections included in the refinement	0.377
Goodness-of-fit parameter for all reflections included in the refinement	1.624
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
257377 (current)	2020-10-06	cif/ Updating files of 1557626, 1557627, 1557628 Original log message: Adding full bibliography for 1557626--1557628.cif.	1557628.cif
251602	2020-05-05	cif/ Updating files of 1557626, 1557627, 1557628 Original log message: Adding full bibliography for 1557626--1557628.cif.	1557628.cif
249559	2020-03-20	cif/ Adding structures of 1557626, 1557627, 1557628 via cif-deposit CGI script.	1557628.cif