Crystallography Open Database

Information card for entry 4511942

4511941 << 4511942 >> 4511943

Preview

Coordinates	4511942.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H12 Al2 N2 O16
Calculated formula	C16 H12 Al2 N2 O16
SMILES	C1(=O)c2cc(cc3C(=O)O[Al]4(O1)([OH2])([n]23)[OH][Al]12([n]3c(C(=O)O1)cc(cc3C(=O)O2)C(=O)O)([OH]4)[OH2])C(=O)O
Title of publication	Group 13 Metal Carboxylates: Using Molecular Clusters As Hybrid Building Units in a MIL-53 Type Framework
Authors of publication	Wharmby, Michael T.; Snoyek, Malte; Rhauderwiek, Timo; Ritter, Knut; Stock, Norbert
Journal of publication	Crystal Growth & Design
Year of publication	2014
Journal volume	14
Journal issue	10
Pages of publication	5310
a	13.663 ± 0.0008 Å
b	11.7211 ± 0.0008 Å
c	6.4221 ± 0.0004 Å
α	90°
β	99.7 ± 0.005°
γ	90°
Cell volume	1013.77 ± 0.11 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298.15 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	0.0828
Residual factor for significantly intense reflections	0.0562
Weighted residual factors for significantly intense reflections	0.1021
Weighted residual factors for all reflections included in the refinement	0.1103
Goodness-of-fit parameter for all reflections included in the refinement	1.173
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
179666 (current)	2016-03-24	cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/19.	4511942.cif
124646	2014-10-06	cif/ Updating files of 4511941, 4511942, 4511943, 4511944 Original log message: Adding full bibliography for 4511941--4511944.cif.	4511942.cif
123226	2014-09-07	cif/ Adding structures of 4511942 via cif-deposit CGI script.	4511942.cif