Crystallography Open Database

Information card for entry 4123617

Preview

Coordinates	4123617.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Lithium zirconium oxalate dimethiyammonium hydrate
Formula	C24 H34 Li4 N4 O33 Zr2
Calculated formula	C24 H34 Li4 N4 O33 Zr2
Title of publication	Insulator-to-Proton-Conductor Transition in a Dense Metal-Organic Framework.
Authors of publication	Tominaka, Satoshi; Coudert, François-Xavier; Dao, Thang D.; Nagao, Tadaaki; Cheetham, Anthony K.
Journal of publication	Journal of the American Chemical Society
Year of publication	2015
Journal volume	137
Journal issue	20
Pages of publication	6428 - 6431
a	8.5302 ± 0.0006 Å
b	8.5902 ± 0.0006 Å
c	16.1582 ± 0.0012 Å
α	89.309 ± 0.006°
β	78.004 ± 0.006°
γ	68.812 ± 0.006°
Cell volume	1077.28 ± 0.14 Å³
Cell temperature	299 ± 6 K
Ambient diffraction temperature	299 ± 6 K
Number of distinct elements	6
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.0473
Residual factor for significantly intense reflections	0.0423
Weighted residual factors for significantly intense reflections	0.1136
Weighted residual factors for all reflections included in the refinement	0.1186
Goodness-of-fit parameter for all reflections included in the refinement	1.069
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
138217 (current)	2015-06-05	cif/ Updating files of 4123615, 4123616, 4123617, 4123618 Original log message: Adding full bibliography for 4123615--4123618.cif.	4123617.cif
136543	2015-05-15	cif/ Adding structures of 4123617 via cif-deposit CGI script.	4123617.cif