Crystallography Open Database

Information card for entry 2106624

Preview

Coordinates	2106624.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	F5 H12 N3 O2 W
Calculated formula	F6.9988 N3 W0.96
Title of publication	Crystal structure and phase transition in (NH~4~)~3~WO~2~F~5~: from dynamic to static orientational disorder
Authors of publication	Udovenko, Anatoly; Laptash, Natalia
Journal of publication	Acta Crystallographica Section B
Year of publication	2015
Journal volume	71
Journal issue	4
Pages of publication	478 - 483
a	6.0298 ± 0.0001 Å
b	6.0298 ± 0.0001 Å
c	6.0298 ± 0.0001 Å
α	90°
β	90°
γ	90°
Cell volume	219.234 ± 0.006 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	297 ± 2 K
Number of distinct elements	5
Space group number	221
Hermann-Mauguin space group symbol	P m -3 m
Hall space group symbol	-P 4 2 3
Residual factor for all reflections	0.0157
Residual factor for significantly intense reflections	0.0157
Weighted residual factors for significantly intense reflections	0.0348
Weighted residual factors for all reflections included in the refinement	0.0348
Goodness-of-fit parameter for all reflections included in the refinement	1.21
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176429 (current)	2016-02-13	cif/ (antanas@kurmis) Replacing _cod_chemical_formula_sum_orig tag with _cod_original_formula_sum tag in multiple entries since the replaced tag is deprecated according to the COD CIF dictionary.	2106624.cif
176428	2016-02-13	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	2106624.cif
152530	2015-07-25	cif/ hkl/ Adding structures of 2106623, 2106624 via cif-deposit CGI script.	2106624.cif