Crystallography Open Database

Information card for entry 4332760

Preview

Coordinates	4332760.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C128 H290 N8 O80 P2 W22 Zr2
Calculated formula	C128 H290 N8 O80 P2 W22 Zr2
SMILES	[O-]P([O-])([O-])=O.[W]123(=O)O[Zr]456(O[W]7(O[W]89(O[W]%10(O5)(O[W]5(O4)(=O)O[W]4(O3)(O[W]3(O2)(O[W](O7)(O9)(O[W]2(O3)(O[W](O5)(O4)(O[W](O8)(O%10)(O2)=O)=O)=O)=O)=O)=O)=O)=O)(O1)=O)[OH][Zr]123(O[W]45(=O)O[W]78(O[W]9(O1)(=O)O[W]1(O2)(O[W]2%10(O[W](O3)(O4)(O[W]3(O%10)(O[W](O5)(O7)(O[W]4(O[W](O9)(O8)(O[W](O1)(O2)(O4)=O)=O)(O3)=O)=O)=O)=O)=O)=O)=O)[OH]6.C(CCC)[N+](CCCC)(CCCC)CCCC.C(CCC)[N+](CCCC)(CCCC)CCCC.C([N+](CCCC)(CCCC)CCCC)CCC.C(CCC)[N+](CCCC)(CCCC)CCCC.[O-]P([O-])([O-])=O.C(CCC)[N+](CCCC)(CCCC)CCCC.C(CCC)[N+](CCCC)(CCCC)CCCC.C(CCC)[N+](CCCC)(CCCC)CCCC.C(CCC)[N+](CCCC)(CCCC)CCCC
Title of publication	ZrIV-Monosubstituted Keggin-Type Dimeric Polyoxometalates: Synthesis, Characterization, Catalysis of H2O2-Based Oxidations, and Theoretical Study
Authors of publication	Kholdeeva, Oxana A.; Maksimov, Gennadii M.; Maksimovskaya, Raisa I.; Vanina, Marina P.; Trubitsina, Tatiana A.; Naumov, Dmitry Yu.; Kolesov, Boris A.; Antonova, Nadya S.; Carbó, Jorge J.; Poblet, Josep M.
Journal of publication	Inorganic Chemistry
Year of publication	2006
Journal volume	45
Journal issue	18
Pages of publication	7224 - 7234
a	15.104 ± 0.002 Å
b	47.406 ± 0.007 Å
c	15.344 ± 0.002 Å
α	90°
β	109.13 ± 0.002°
γ	90°
Cell volume	10380 ± 2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
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	0.0944
Residual factor for significantly intense reflections	0.069
Weighted residual factors for significantly intense reflections	0.1238
Weighted residual factors for all reflections included in the refinement	0.1309
Goodness-of-fit parameter for all reflections included in the refinement	1.081
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179430 (current)	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/27.	4332760.cif
98531	2014-01-30	cif/ Adding structures of 4332760 via cif-deposit CGI script.	4332760.cif