Crystallography Open Database

Information card for entry 4319087

4319086 << 4319087 >> 4319088

Preview

Coordinates	4319087.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	Al H22 Mo6 Na3 O32
Calculated formula	Al H22 Mo6 Na3 O32
SMILES	[Mo]123([OH]4[Mo]5(O2)(=O)(=O)O[Mo]26([OH]7[Al]894([OH]4[Mo](O[Mo]%104([OH]8[Mo]7(O6)(O%10)(=O)=O)(=O)=O)(=O)(O1)(=O)[OH]39)[OH]52)(=O)=O)(=O)=O.[Na+].[Na+].O.O.O.O.[Na+].O.O.O.O
Title of publication	Identification of a Near-Linear Supramolecular Water Dimer, (H2O)2, in the Channel of an Inorganic Framework Material
Authors of publication	Sathi Manikumari; Vaddypally Shivaiah; Samar K. Das
Journal of publication	Inorganic Chemistry
Year of publication	2002
Journal volume	41
Pages of publication	6953 - 6955
a	12.0618 ± 0.0003 Å
b	13.157 ± 0.0004 Å
c	14.1563 ± 0.0004 Å
α	80.785 ± 0.001°
β	75.266 ± 0.001°
γ	68.921 ± 0.001°
Cell volume	2021.43 ± 0.1 Å³
Cell temperature	183 ± 2 K
Ambient diffraction temperature	183 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0279
Residual factor for significantly intense reflections	0.0215
Weighted residual factors for significantly intense reflections	0.0536
Weighted residual factors for all reflections included in the refinement	0.0562
Goodness-of-fit parameter for all reflections included in the refinement	1.058
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
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4319087.cif
134621	2015-04-02	The 'cif_fix_values' script with an option '--fix-only-weighting-scheme' and 'cif_filter' script were run over CIF files which included an incorrect value of the data item '_refine_ls_weighting_scheme'. Read the log for more details. There were more than 18k CIF files with values to modify. Usually these incorrect values include comment with formulas, but values of this data item must be an enumerator. The script creates new data item '_refine_ls_weighting_details' to store these comments with formulas, and writes the enumerator 'calc' as a value of data item '_refine_ls_weighting_scheme'. There exists some exceptions in the script.	4319087.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4319087.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4319087.cif
15817	2011-03-17	../uploads/cif-deposit/cod/cif Adding structures of 4319087 via cif-deposit CGI script.	4319087.cif