Crystallography Open Database

Information card for entry 2018324

2018323 << 2018324 >> 2018325

Preview

Coordinates	2018324.cif
Structure factors	2018324.hkl
Original IUCr paper	HTML

Structure parameters

Chemical name	Poly[bis(3,3',5,5'-tetramethyl-4,4'-bi-1<i>H</i>-pyrazole-2,2'-diium) γ-octamolybdate(VI) dihydrate]
Formula	C20 H36 Mo8 N8 O28
Calculated formula	C20 H36 Mo8 N8 O28
SMILES	[Mo]123(=O)(O[Mo]4([O]5[Mo]67(O[Mo]89%10([O]%112[Mo]2%12(O1)(=O)[O]8[Mo]1([O]9[Mo](=O)(O1)(=O)(O6)[O]7%10[Mo]5%11(=O)(O2)[O]34)(=O)(O[Mo]123(O[Mo]45(=O)(O[Mo]6([O]7[Mo]89(O[Mo]%10%11%13([O]14[Mo]7([O]9%13[Mo]1([O]%11[Mo]([O]2%10)(=O)(O%12)(=O)O1)(=O)(=O)O8)(=O)(O3)[O]56)=O)=O)(=O)(=O)=O)=O)=O)=O)=O)=O)(=O)(=O)=O)=O.O.[nH]1[nH+]c(c(c1C)c1c([nH][nH+]c1C)C)C.O.[nH]1[nH+]c(c(c1C)c1c([nH][nH+]c1C)C)C.O.[nH]1[nH+]c(c(c1C)c1c([nH][nH+]c1C)C)C.O.[nH]1[nH+]c(c(c1C)c1c([nH][nH+]c1C)C)C
Title of publication	New organic‒inorganic frameworks incorporating iso- and heteropolymolybdate units and a 3,3',5,5'-tetramethyl-4,4'-bi-1<i>H</i>-pyrazole-2,2'-diium multiple hydrogen-bond donor
Authors of publication	Lukashuk, Liliana V.; Lysenko, Andrey B.; Krautscheid, Harald; Domasevitch, Konstantin V.
Journal of publication	Acta Crystallographica Section C
Year of publication	2011
Journal volume	67
Journal issue	12
Pages of publication	m378 - m383
a	8.0821 ± 0.0008 Å
b	11.2521 ± 0.0011 Å
c	12.9231 ± 0.0013 Å
α	106.242 ± 0.008°
β	106.063 ± 0.009°
γ	106.102 ± 0.008°
Cell volume	1000.9 ± 0.2 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.0314
Residual factor for significantly intense reflections	0.0242
Weighted residual factors for significantly intense reflections	0.0583
Weighted residual factors for all reflections included in the refinement	0.06
Goodness-of-fit parameter for all reflections included in the refinement	0.984
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
180852 (current)	2016-04-02	cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/83.	2018324.cif 2018324.hkl
176760	2016-02-20	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01.	2018324.cif 2018324.hkl
125873	2014-10-25	cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes.	2018324.cif 2018324.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.	2018324.cif 2018324.hkl
31968	2012-01-03	hkl/ Adding automatically assigned IUCr Fobs data for the rest of the year 2001 structures.	2018324.cif 2018324.hkl
31708	2012-01-02	../uploads/cif-deposit/cod/cif Adding structures of 2018324, 2018325 via cif-deposit CGI script.	2018324.cif