Crystallography Open Database

Information card for entry 1557627

Preview

Coordinates	1557627.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C3.5 H1.5 N0.5 O Ti0.17
Calculated formula	C3.5 H1.5 N0.5 O Ti0.166667
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	21.1222 ± 0.0004 Å
b	21.1222 ± 0.0004 Å
c	21.1222 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	9423.6 ± 0.3 Å³
Cell temperature	249.99 ± 0.1 K
Ambient diffraction temperature	249.99 ± 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	0.1201
Residual factor for significantly intense reflections	0.1083
Weighted residual factors for significantly intense reflections	0.3521
Weighted residual factors for all reflections included in the refinement	0.3639
Goodness-of-fit parameter for all reflections included in the refinement	1.534
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.	1557627.cif
251602	2020-05-05	cif/ Updating files of 1557626, 1557627, 1557628 Original log message: Adding full bibliography for 1557626--1557628.cif.	1557627.cif
249559	2020-03-20	cif/ Adding structures of 1557626, 1557627, 1557628 via cif-deposit CGI script.	1557627.cif