Crystallography Open Database

Information card for entry 4514496

Preview

Coordinates	4514496.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C126 H210 Cl4 K Na7 O154 Si W12
Calculated formula	C126 H201 Cl4 K Na7 O154 Si W12
SMILES	[K+].[Cl-].[Cl-].[Cl-].[Cl-].OC[C@@H]1[C@@H]2[C@@H]([C@H]([C@H](O1)O[C@@H]1[C@@H](CO)O[C@@H]([C@H](O)[C@H]1O)O[C@@H]1[C@@H](CO)O[C@@H]([C@@H]([C@H]1O)O)O[C@@H]1[C@@H](CO)O[C@@H]([C@@H]([C@H]1O)O)O[C@@H]1[C@@H](CO)O[C@@H]([C@@H]([C@H]1O)O)O[C@@H]1[C@@H](CO)O[C@@H]([C@@H]([C@H]1O)O)O[C@@H]1[C@@H](CO)O[C@@H]([C@@H]([C@H]1O)O)O2)O)O.[W]1234([O]56[W]78(O[W]9%10%11(O[W]%12%13%14([O]%15%16[W]%17(O[W]%16(O%12)(=O)(O8)O3)(=O)(O[W]38(O4)([O]4%12[Si]6%15[O]69[W]9(O%14)(O[W]4(O%17)(=O)(O3)O[W]3%12(O[W]5(O7)(O2)(=O)O[W]6(O9)(O%11)(O3)=O)(O8)=O)(O%10)=O)=O)O%13)=O)=O)(O1)=O)=O.[Na+].[Na+].O[C@H]1[C@H]2[C@@H](CO)O[C@@H]([C@@H]1O)O[C@@H]1[C@@H](CO)O[C@@H]([C@H](O)[C@H]1O)O[C@@H]1[C@@H](CO)O[C@@H]([C@@H]([C@H]1O)O)O[C@@H]1[C@@H](CO)O[C@@H]([C@@H]([C@H]1O)O)O[C@@H]1[C@@H](CO)O[C@@H]([C@@H]([C@H]1O)O)O[C@@H]1[C@@H](CO)O[C@@H]([C@@H]([C@H]1O)O)O[C@@H]1[C@@H](CO)O[C@@H]([C@@H]([C@H]1O)O)O2.[Na+].O.O.O.C([C@@H]1[C@@H]2[C@@H]([C@H]([C@H](O1)O[C@@H]1[C@@H](CO)O[C@@H]([C@H](O)[C@H]1O)O[C@@H]1[C@@H](CO)O[C@@H]([C@@H]([C@H]1O)O)O[C@@H]1[C@@H](CO)O[C@@H]([C@@H]([C@H]1O)O)O[C@@H]1[C@@H](CO)O[C@@H]([C@@H]([C@H]1O)O)O[C@@H]1[C@@H](CO)O[C@@H]([C@@H]([C@H]1O)O)O[C@@H]1[C@@H](CO)O[C@@H]([C@@H]([C@H]1O)O)O2)O)O)O.[Na+].O.[Na+].O.[Na+].[Na+].O.O.O.O
Title of publication	Self-Assembled Supramolecular Polyoxometalate Hybrid Architecture as a Multifunctional Oxidation Catalyst.
Authors of publication	Ni, Lubin; Li, Huan; Xu, Hongjie; Shen, Chao; Liu, Ruzhang; Xie, Ju; Zhang, Fengmin; Chen, Chong; Zhao, Hongxia; Zuo, Tongfei; Diao, Guowang
Journal of publication	ACS applied materials & interfaces
Year of publication	2019
Journal volume	11
Journal issue	42
Pages of publication	38708 - 38718
a	21.114 ± 0.002 Å
b	21.114 Å
c	44.213 ± 0.005 Å
α	90°
β	90°
γ	120°
Cell volume	17070 ± 3 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	8
Space group number	146
Hermann-Mauguin space group symbol	R 3 :H
Hall space group symbol	R 3
Residual factor for all reflections	0.0393
Residual factor for significantly intense reflections	0.0318
Weighted residual factors for significantly intense reflections	0.0878
Weighted residual factors for all reflections included in the refinement	0.0925
Goodness-of-fit parameter for all reflections included in the refinement	1.026
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
287896 (current)	2023-11-30	cif/ Removed several data items related to the submission of the original publication from multiple entries.	4514496.cif
219684	2019-10-28	cif/ Adding structures of 4514496 via cif-deposit CGI script.	4514496.cif