Crystallography Open Database

Information card for entry 4123227

Preview

Coordinates	4123227.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	AlPO4-54.xH2O
Formula	Al18 O111 P18
Calculated formula	Al18 O108 P18
Title of publication	Mechanism of H2O Insertion and Chemical Bond Formation in AlPO4-54·xH2O at High Pressure.
Authors of publication	Alabarse, Frederico G.; Rouquette, Jérôme; Coasne, Benoît; Haidoux, Abel; Paulmann, Carsten; Cambon, Olivier; Haines, Julien
Journal of publication	Journal of the American Chemical Society
Year of publication	2015
Journal volume	137
Journal issue	2
Pages of publication	584 - 587
a	18.9377 ± 0.0013 Å
b	18.9377 ± 0.0013 Å
c	8.0529 ± 0.0004 Å
α	90°
β	90°
γ	120°
Cell volume	2501.1 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Cell measurement pressure	500000 kPa
Ambient diffracton pressure	500000 kPa
Number of distinct elements	3
Space group number	173
Hermann-Mauguin space group symbol	P 63
Hall space group symbol	P 6c
Residual factor for all reflections	0.1429
Residual factor for significantly intense reflections	0.0655
Weighted residual factors for significantly intense reflections	0.1311
Weighted residual factors for all reflections included in the refinement	0.1554
Goodness-of-fit parameter for all reflections included in the refinement	0.814
Diffraction radiation wavelength	0.5 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179034 (current)	2016-03-22	cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/32.	4123227.cif
130646	2015-02-04	cif/ Updating files of 4123227, 4123228, 4123229, 4123230, 4123231 Original log message: Adding full bibliography for 4123227--4123231.cif.	4123227.cif
129816	2015-01-17	cif/ Adding structures of 4123227 via cif-deposit CGI script.	4123227.cif