Crystallography Open Database

Information card for entry 2229269

Preview

Coordinates	2229269.cif
Structure factors	2229269.hkl
Original IUCr paper	HTML

Structure parameters

Chemical name	Tetrakis{4-[(2<i>H</i>-tetrazol-5-yl)methyl]morpholin-4-ium} dodecatungstosilicate hexahydrate
Formula	C24 H60 N20 O50 Si W12
Calculated formula	C24 H60 N20 O50 Si W12
SMILES	[W]1234(=O)O[W]567(=O)O[W]89(O1)(=O)O[W]1%10%11(O[W]%12%13(O6)(O[W]6%14(O5)(O[W]5%15(O2)(=O)O[W]2%16(O3)(O[W]3(O8)(O1)(=O)O[W]18(O2)(O[W]2(O5)(O6)(=O)O[W](O%12)(O%10)(=O)(O1)[O]%11%13[Si]([O]479)([O]%14%152)[O]%1638)=O)=O)=O)=O)=O.O1CC[NH+](Cc2nn[nH]n2)CC1.O1CC[NH+](Cc2nn[nH]n2)CC1.O1CC[NH+](Cc2nn[nH]n2)CC1.O1CC[NH+](Cc2nn[nH]n2)CC1.O.O.O.O.O.O
Title of publication	Tetrakis{4-[(2<i>H</i>-tetrazol-5-yl)methyl]morpholin-4-ium} dodecatungstosilicate hexahydrate
Authors of publication	Yousefi, Mohammad; Eshtiagh-Hosseini, Hossein; Mirzaei, Masoud; Gholizadeh, Ahmad; Nikpour, Mohsen
Journal of publication	Acta Crystallographica Section E
Year of publication	2011
Journal volume	67
Journal issue	2
Pages of publication	m271 - m272
a	12.4512 ± 0.0005 Å
b	13.1805 ± 0.0005 Å
c	13.4065 ± 0.0006 Å
α	93.856 ± 0.001°
β	116.331 ± 0.001°
γ	116.45 ± 0.001°
Cell volume	1666.58 ± 0.12 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.0342
Residual factor for significantly intense reflections	0.0311
Weighted residual factors for significantly intense reflections	0.0603
Weighted residual factors for all reflections included in the refinement	0.0616
Goodness-of-fit parameter for all reflections included in the refinement	1.032
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
181213 (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 2/22/92.	2229269.cif 2229269.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.	2229269.cif 2229269.hkl
120072	2014-07-11	Adding DOIs to range 2 structures.	2229269.cif 2229269.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.	2229269.cif 2229269.hkl
26848	2011-09-28	cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree.	2229269.cif 2229269.hkl
14261	2011-03-09	Adding the Fobs data for the recenty deposited IUCr structrures.	2229269.cif 2229269.hkl
12362	2011-03-05	../uploads/cif-deposit/cod/cif Adding structures of 2229269 via cif-deposit CGI script.	2229269.cif