Crystallography Open Database

Information card for entry 1567349

Preview

Coordinates	1567349.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	H2 O
Calculated formula	H2 O
Title of publication	Accurate crystal structure of ice VI from X-ray diffraction with Hirshfeld atom refinement
Authors of publication	Chodkiewicz, Michal L.; Gajda, Roman; Lavina, Barbara; Tkachev, Sergey; Prakapenka, Vitali B.; Dera, Przemyslaw; Wozniak, Krzysztof
Journal of publication	IUCrJ
Year of publication	2022
Journal volume	9
Journal issue	5
a	6.1711 ± 0.0003 Å
b	6.1711 ± 0.0003 Å
c	5.6747 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	216.11 ± 0.02 Å³
Cell temperature	293 ± 3 K
Ambient diffraction temperature	293 ± 3 K
Number of distinct elements	2
Space group number	137
Hermann-Mauguin space group symbol	P 42/n m c :2
Hall space group symbol	-P 4ac 2a
Residual factor for all reflections	0.0207
Residual factor for significantly intense reflections	0.02
Weighted residual factors for significantly intense reflections	0.0593
Weighted residual factors for all reflections included in the refinement	0.0596
Goodness-of-fit parameter for all reflections included in the refinement	1.3806
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.50014 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
276901 (current)	2022-07-23	cif/ Adding structures of 1567346, 1567347, 1567348, 1567349, 1567350, 1567351, 1567352, 1567353, 1567354, 1567355, 1567356 via cif-deposit CGI script.	1567349.cif