Crystallography Open Database

Information card for entry 8000501

Preview

Coordinates	8000501.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	TON_BNHx
Formula	C0.28 N1.68 O24 Si12
Calculated formula	C0.28 N1.68 O24 Si12
Title of publication	Anomalous Volume Changes in the Siliceous Zeolite Theta-1 TON due to Hydrogen Insertion under High-Pressure, High-Temperature Conditions.
Authors of publication	Paliwoda, Damian; Comboni, Davide; Poręba, Tomasz; Hanfland, Michael; Alabarse, Frederico; Maurin, David; Michel, Thierry; Demirci, Umit B.; Rouquette, Jérôme; di Renzo, Francesco; van der Lee, Arie; Bernard, Samuel; Haines, Julien
Journal of publication	The journal of physical chemistry letters
Year of publication	2021
Journal volume	12
Journal issue	21
Pages of publication	5059 - 5063
a	13.826 ± 0.002 Å
b	17.372 ± 0.005 Å
c	5.0259 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	1207.1 ± 0.5 Å³
Cell temperature	293 K
Ambient diffraction temperature	293 K
Number of distinct elements	4
Space group number	36
Hermann-Mauguin space group symbol	C m c 21
Hall space group symbol	C 2c -2
Residual factor R(I) for significantly intense reflections	2.7412
Method of determination	powder diffraction
Diffraction radiation wavelength	0.4957 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
265766 (current)	2021-06-04	cif/ Updating files of 8000501 Original log message: Adding full bibliography for 8000501.cif.	8000501.cif
265459	2021-05-23	cif/ Adding structures of 8000501 via cif-deposit CGI script.	8000501.cif