Crystallography Open Database

Information card for entry 4123526

Preview

Coordinates	4123526.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C84 H158 La Mo12 O146 P
Calculated formula	C84 H158 La Mo12 O146 P
SMILES	O[C@H]1[C@@H]2O[C@@H]([C@@H](O[C@H]3O[C@@H]([C@@H](O[C@H]4O[C@@H]([C@@H](O[C@H]5O[C@@H]([C@@H](O[C@H]6O[C@@H]([C@@H](O[C@H]7O[C@@H]([C@@H](O[C@H]8O[C@@H]([C@@H](O2)[C@H](O)[C@H]8O)CO)[C@H](O)[C@H]7O)CO)[C@H](O)[C@H]6O)CO)[C@H](O)[C@H]5O)CO)[C@H](O)[C@H]4O)CO)[C@H](O)[C@H]3O)CO)[C@@H]1O)CO.O[C@H]1[C@@H]2O[C@@H]([C@@H](O[C@H]3O[C@@H]([C@@H](O[C@H]4O[C@@H]([C@@H](O[C@H]5O[C@@H]([C@@H](O[C@H]6O[C@@H]([C@@H](O[C@H]7O[C@@H]([C@@H](O[C@H]8O[C@@H]([C@@H](O2)[C@H](O)[C@H]8O)CO)[C@H](O)[C@H]7O)CO)[C@H](O)[C@H]6O)CO)[C@H](O)[C@H]5O)CO)[C@H](O)[C@H]4O)CO)[C@H](O)[C@H]3O)CO)[C@@H]1O)CO.[Mo]1234([O]56[Mo]78(O4)(O[Mo]49%10([O]%11%12[Mo]%13%14(O[Mo]%15%16%17([O]%18%19[Mo]%20(O%15)(O[Mo]%18(O2)(O%16)(O[Mo]%11(O1)(O%14)(=O)O9)=O)(O[Mo]5(O3)(O8)(O[Mo]12(O%20)([O]3([Mo](O%17)(O%13)(O[Mo]3(O%10)(O7)(O2)=O)(O1)=O)=P6%12%19)=O)=O)=O)=O)(O4)=O)=O)=O)=O.[La]([OH2])([OH2])([OH2])([OH2])([OH2])([OH2])([OH2])([OH2])[OH2].O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O
Title of publication	Complexation of polyoxometalates with cyclodextrins.
Authors of publication	Wu, Yilei; Shi, Rufei; Wu, Yi-Lin; Holcroft, James M.; Liu, Zhichang; Frasconi, Marco; Wasielewski, Michael R.; Li, Hui; Stoddart, J. Fraser
Journal of publication	Journal of the American Chemical Society
Year of publication	2015
Journal volume	137
Journal issue	12
Pages of publication	4111 - 4118
a	15.2351 ± 0.0007 Å
b	42.456 ± 0.002 Å
c	15.4011 ± 0.0007 Å
α	90°
β	101.763 ± 0.002°
γ	90°
Cell volume	9752.6 ± 0.8 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100.04 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0529
Residual factor for significantly intense reflections	0.0475
Weighted residual factors for significantly intense reflections	0.1275
Weighted residual factors for all reflections included in the refinement	0.1308
Goodness-of-fit parameter for all reflections included in the refinement	1.06
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
179037 (current)	2016-03-22	cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/35.	4123526.cif
138237	2015-06-05	cif/ Updating files of 4123525, 4123526 Original log message: Adding full bibliography for 4123525--4123526.cif.	4123526.cif
134167	2015-03-20	cif/ Adding structures of 4123526 via cif-deposit CGI script.	4123526.cif