Crystallography Open Database

Information card for entry 2226991

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Structure parameters

Chemical name	Tris(2-methoxyethanaminium) dodecamolybdophosphate trihydrate
Formula	C9 H36 Mo12 N3 O46 P
Calculated formula	C9 H36 Mo12 N3 O46 P
SMILES	[Mo]1234([O]56[Mo]78(O2)(O[Mo]25(O4)(O[Mo]459([O]%10%11[Mo]%12(O8)(O[Mo]8%13([O]%14%15[Mo]%16(O1)(O8)(O[Mo]18([O]%17([Mo](O1)(O2)(O[Mo]1%17(O[Mo]%14(O%13)(O%16)(O[Mo]%10(O%12)(O9)(O1)=O)=O)(O8)=O)(O5)=O)=P6%11%15)(O3)=O)=O)(O7)=O)(O4)=O)=O)=O)=O)=O.O(C)CC[NH3+].O.O.O(C)CC[NH3+].O(C)CC[NH3+].O
Title of publication	Tris(2-methoxyethanaminium) dodecamolybdophosphate trihydrate
Authors of publication	Raissi Shabari, Akbar; Kharaghani, Sara; Pourayoubi, Mehrdad
Journal of publication	Acta Crystallographica Section E
Year of publication	2010
Journal volume	66
Journal issue	8
Pages of publication	m1000
a	12.7806 ± 0.0002 Å
b	27.0489 ± 0.0004 Å
c	14.636 ± 0.0002 Å
α	90°
β	114.876 ± 0.001°
γ	90°
Cell volume	4590.25 ± 0.12 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0297
Residual factor for significantly intense reflections	0.0215
Weighted residual factors for significantly intense reflections	0.0484
Weighted residual factors for all reflections included in the refinement	0.0517
Goodness-of-fit parameter for all reflections included in the refinement	1.003
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
181190 (current)	2016-04-03	hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/69.	2226991.cif 2226991.hkl
176789	2016-02-20	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22.	2226991.cif 2226991.hkl
120072	2014-07-11	Adding DOIs to range 2 structures.	2226991.cif 2226991.hkl
88064	2013-08-29	Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet.	2226991.cif 2226991.hkl
26848	2011-09-28	cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree.	2226991.cif 2226991.hkl
1704	2010-11-03	hkl/2/ Adding Fobs files for the recently deposited IUCr data.	2226991.cif 2226991.hkl
1553	2010-10-08	cif/2/ Adding data from Acta-Cryst-E-2010_08/.	2226991.cif