Crystallography Open Database

Information card for entry 1572229

Preview

Coordinates	1572229.cif
Original IUCr paper	HTML

Structure parameters

Formula	H1.999998 O1.000002
Calculated formula	H2 O
Title of publication	Hirshfeld atom refinement and dynamical refinement of hexagonal ice structure from electron diffraction data.
Authors of publication	Chodkiewicz, Michał Leszek; Olech, Barbara; Jha, Kunal Kumar; Dominiak, Paulina Maria; Woźniak, Krzysztof
Journal of publication	IUCrJ
Year of publication	2024
Journal volume	11
Journal issue	5
a	4.3815 ± 0.0013 Å
b	4.3815 ± 0.0013 Å
c	7.183 ± 0.004 Å
α	90°
β	90°
γ	120°
Cell volume	119.42 ± 0.08 Å³
Cell temperature	81.15 K
Ambient diffraction temperature	81.15 K
Number of distinct elements	2
Space group number	194
Hermann-Mauguin space group symbol	P 63/m m c
Hall space group symbol	-P 6c 2c
Residual factor for all reflections	0.1657
Residual factor for significantly intense reflections	0.1434
Weighted residual factors for significantly intense reflections	0.1629
Weighted residual factors for all reflections included in the refinement	0.1656
Goodness-of-fit parameter for significantly intense reflections	7.3676
Goodness-of-fit parameter for all reflections included in the refinement	6.4507
Diffraction radiation probe	electron
Diffraction radiation wavelength	0.0251 Å
Diffraction radiation type	electron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
293634 (current)	2024-08-02	cif/ Adding structures of 1572227, 1572228, 1572229, 1572230, 1572231, 1572232, 1572233, 1572234, 1572235 via cif-deposit CGI script.	1572229.cif