Crystallography Open Database

Information card for entry 2019019

2019018 << 2019019 >> 2019020

Preview

Coordinates	2019019.cif
Structure factors	2019019.hkl
Original IUCr paper	HTML

Structure parameters

Chemical name	Tris[1,1'-(butane-1,4-diyl)bis(1<i>H</i>-imidazol-3-ium)] bis[tetracosa-μ~2~-oxido-dodecaoxido-μ~12~-phosphato-dodecamolybdenum(VI)]
Formula	C30 H48 Mo24 N12 O80 P2
Calculated formula	C30 H48 Mo24 N12 O80 P2
SMILES	c1[nH]cc[n+]1CCCC[n+]1c[nH]cc1.[nH]1c[n+](cc1)CCCC[n+]1c[nH]cc1.O=[Mo]1234O[Mo]567(O[Mo]89%10(=O)O[Mo]%11%12([O]59=P59[O]%134[Mo]4(O2)(=O)(O[Mo]2%13(O3)(O[Mo]3%13%14([O]%155[Mo](O1)(=O)(O6)(O%13)O[Mo]%15(=O)(O%14)(O%11)O[Mo]15([O]69[Mo](O2)(O3)(O[Mo]6(O4)(O%10)(O1)=O)(O5)=O)(O%12)=O)=O)=O)O8)(O7)=O)=O.c1[nH]cc[n+]1CCCC[n+]1c[nH]cc1.O=[Mo]1234O[Mo]567(=O)O[Mo]89(=O)(O1)O[Mo]1%10%11(=O)O[Mo]%12%13(O6)(=O)O[Mo]6%14(O5)(=O)O[Mo]5%15(O3)(=O)O[Mo]3%16(O2)(=O)O[Mo]2(O8)(=O)(O1)[O]9%10=P([O]7%126)([O]453)[O]13[Mo]4(O%13)(O%11)(O[Mo]1(O%14)(O%15)(O[Mo]3(O2)(O%16)(O4)=O)=O)=O
Title of publication	Two polyoxometallate-based supramolecular compounds influenced by the ratio between the polyoxometallate anion and organic cation
Authors of publication	Zhang, Qian; Liu, Jie; Lu, Jing; Gong, Shu-Wen
Journal of publication	Acta Crystallographica Section C
Year of publication	2013
Journal volume	69
Journal issue	6
Pages of publication	588 - 593
a	11.838 ± 0.001 Å
b	12.1071 ± 0.0011 Å
c	17.8029 ± 0.0018 Å
α	74.134 ± 0.002°
β	71.044 ± 0.001°
γ	71.872 ± 0.001°
Cell volume	2250.9 ± 0.4 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0616
Residual factor for significantly intense reflections	0.0387
Weighted residual factors for significantly intense reflections	0.0858
Weighted residual factors for all reflections included in the refinement	0.1027
Goodness-of-fit parameter for all reflections included in the refinement	1.064
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
180859 (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 2/01/90.	2019019.cif 2019019.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.	2019019.cif 2019019.hkl
88055	2013-08-28	cod/cif/ (saulius@koala.ibt.lt) Adding the _cod_database_fobs_code links for those COD CIFs that have their Fobs deposited recently.	2019019.cif 2019019.hkl
88054	2013-08-28	cod/hkl/ (saulius@koala.ibt.lt) Adding Fobs files for the recently deposited IUCr coordinate data.	2019019.cif 2019019.hkl
86818	2013-07-11	cif/ Adding structures of 2019019, 2019020 via cif-deposit CGI script.	2019019.cif