Crystallography Open Database

Information card for entry 2225677

Preview

Coordinates	2225677.cif
Structure factors	2225677.hkl
Original IUCr paper	HTML

Structure parameters

Chemical name	Poly[bis{3,3'-[(biphenyl-4,4'-diyl)dimethylene]diimidazol-1-ium} γ-octamolybdate(VI)]
Formula	C40 H40 Mo8 N8 O26
Calculated formula	C40 H40 Mo8 N8 O26
SMILES	[Mo]1234(=O)O[Mo]56(O[Mo]78(=O)([O]15[Mo]159([O]6[Mo]6(O[Mo]%10(O[Mo](O1)([O]35%10)(=O)(=O)[O]4[Mo]([O]27)(O8)(=O)(=O)=O)(=O)(=O)[O]96)(=O)(=O)O[Mo]12(O[Mo]34(O[Mo]56(O[Mo]78([O]9%10[Mo]%11%12(=O)(O[Mo]9(O[Mo]9%10(=O)(=O)[O]%11[Mo](O9)(=O)(=O)(=O)[O]6%12)(=O)(=O)[O]17)[O]358)(=O)[O]24)(=O)=O)(=O)=O)(=O)=O)=O)=O)(=O)=O.c1(ccc(cc1)Cn1c[nH+]cc1)c1ccc(Cn2c[nH+]cc2)cc1.c1(ccc(cc1)Cn1c[nH+]cc1)c1ccc(Cn2c[nH+]cc2)cc1.c1(ccc(cc1)Cn1c[nH+]cc1)c1ccc(Cn2c[nH+]cc2)cc1.c1(ccc(cc1)Cn1c[nH+]cc1)c1ccc(Cn2c[nH+]cc2)cc1
Title of publication	Poly[bis{3,3'-[(biphenyl-4,4'-diyl)dimethylene]diimidazol-1-ium} γ-octamolybdate(VI)]
Authors of publication	Liu, Hongsheng; Su, Lianjiang; Wang, Limin; Li, Weihong
Journal of publication	Acta Crystallographica Section E
Year of publication	2010
Journal volume	66
Journal issue	4
Pages of publication	m443 - m444
a	9.646 ± 0.0004 Å
b	17.337 ± 0.0006 Å
c	16.662 ± 0.0006 Å
α	90°
β	106.145 ± 0.001°
γ	90°
Cell volume	2676.54 ± 0.17 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
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	0.0252
Residual factor for significantly intense reflections	0.0212
Weighted residual factors for significantly intense reflections	0.0488
Weighted residual factors for all reflections included in the refinement	0.0505
Goodness-of-fit parameter for all reflections included in the refinement	1.034
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
181177 (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 2/22/56.	2225677.cif 2225677.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.	2225677.cif 2225677.hkl
120072	2014-07-11	Adding DOIs to range 2 structures.	2225677.cif 2225677.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.	2225677.cif 2225677.hkl
26848	2011-09-28	cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree.	2225677.cif 2225677.hkl
1157	2010-05-06	hkl/ Adding Fobs data for the recent IUCr deposition.	2225677.cif 2225677.hkl
1144	2010-05-03	cif/2/ Adding CIFs from Acta-Cryst-E-2010_04/ deposition.	2225677.cif