Crystallography Open Database

Information card for entry 4511975

4511974 << 4511975 >> 4511976

Preview

Coordinates	4511975.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C6 H5 Al O6 P2
Calculated formula	C6 H5 Al O6 P2
SMILES	P(=O)(O)([O-])c1ccc(P(=O)([O-])[O-])cc1.[Al+3]
Title of publication	Reversible Dehydration Behavior Reveals Coordinatively Unsaturated Metal Sites in Microporous Aluminum Phosphonates
Authors of publication	Kinnibrugh, Tiffany L.; Bakhmutov, Vladimir I.; Clearfield, Abraham
Journal of publication	Crystal Growth & Design
Year of publication	2014
Journal volume	14
Journal issue	10
Pages of publication	4976
a	9.87808 ± 0.0001 Å
b	8.76433 ± 0.0001 Å
c	10.10872 ± 0.0001 Å
α	90°
β	105.536 ± 0.001°
γ	90°
Cell volume	843.185 ± 0.016 Å³
Cell temperature	295 K
Ambient diffraction temperature	295 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	3.86
Goodness-of-fit parameter for all reflections	1.36
Method of determination	powder diffraction
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.41241 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	4511975.cif
131568	2015-02-08	cif/ Updating files of 4511975 Original log message: Adding full bibliography for 4511975.cif.	4511975.cif
123817	2014-09-13	cif/ Adding structures of 4511975 via cif-deposit CGI script.	4511975.cif