Crystallography Open Database

Information card for entry 1565831

Preview

Coordinates	1565831.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	K2 Mg2 O12 S3
Calculated formula	K2 Mg2 O12 S3
Title of publication	Tracing electron density changes in langbeinite under pressure
Authors of publication	Gajda, Roman; Zhang, Dongzhou; Parafiniuk, Jan; Dera, Przemysław; Woźniak, Krzysztof
Journal of publication	IUCrJ
Year of publication	2022
Journal volume	9
Journal issue	1
Pages of publication	146 - 162
a	9.9045 ± 0.00007 Å
b	9.9045 ± 0.00007 Å
c	9.9045 ± 0.00007 Å
α	90°
β	90°
γ	90°
Cell volume	971.623 ± 0.012 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	198
Hermann-Mauguin space group symbol	P 21 3
Hall space group symbol	P 2ac 2ab 3
Residual factor for all reflections	0.035
Residual factor for significantly intense reflections	0.028
Weighted residual factors for all reflections included in the refinement	0.052
RFsqd	0.045
Goodness-of-fit parameter for all reflections included in the refinement	0.966
Diffraction radiation wavelength	0.434 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
272820 (current)	2022-02-06	cif/ Updating files of 1565826, 1565827, 1565828, 1565829, 1565830, 1565831 Original log message: Adding full bibliography for 1565826--1565831.cif.	1565831.cif
271603	2021-12-23	cif/ Adding structures of 1565826, 1565827, 1565828, 1565829, 1565830, 1565831 via cif-deposit CGI script.	1565831.cif