Crystallography Open Database

Information card for entry 7020832

7020831 << 7020832 >> 7020833

Preview

Coordinates	7020832.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	H76 Na2 Ni12 O109 Si2 W18
Calculated formula	Na2 Ni12 O109 Si2 W18
SMILES	O=[W]1234O[W]5678[O]9[Ni]%10%11([O]%12[W]%13%14(=O)(O6)O[W]6%15(=O)(O2)O[W]2%16(=O)([O]%17[Ni]%18%19%12([O]%12%20[Si]%21([O]47[W]47(=[O][Ni]%22%23([O]%24[W]%25%26%27(=O)O[W]%28%29%30(=[O][Ni]%31%32([O]7[Ni]9%12([O]%11%18)[O]%32[Ni]79%20([O]([W]%11%12(=O)(O[W]%18(=O)(O[W](O%11)(O4)([O]%21%12%18)(=O)[O]%317)(O6)O3)O2)[Ni]%17([OH2])([OH2])([OH2])[O]%199)[OH2])([OH2])[OH2])[O]%22[Ni]234[O]6[W]79(=[O]%10)(O%29)O[W]%10%11(=O)(O%28)O[W]%12%17(=O)(O%25)O[W]%18%19(=O)([O]%20[Ni]%21%24([O]%222[Ni]2%24%25([O]([W]%28%29(=O)(O[W]%31(=O)(O[W](=O)([O]2[Ni]%20([OH2])([OH2])([OH2])[O]%21%25)(O%18)(O%28)[O]%29%31[Si]%22([O]%309%11)[O]%27%17%19)(O%12)O%10)O7)[Ni]6([O]=8)([O]4%24)([OH2])[OH2])[OH2])([O]%233)[OH2])O%26)([OH2])[OH2])(O5)O1)[O]%14%15%16)[OH2])O%13)([OH2])[OH2].[Na+].O.O.O.O.O.O.O.O.O.O.[Na+].O.O.O.O.O.O.O
Title of publication	Combination between [B-α-SiW9O34] unit and triangular inorganic Ni6 core under hydrothermal conditions: from monomer to rare dimer with malposed dodeca-nickel centers.
Authors of publication	Yang, Lei; Huo, Yu; Niu, Jingyang
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2013
Journal volume	42
Journal issue	2
Pages of publication	364 - 367
a	16.7174 ± 0.0017 Å
b	18.2134 ± 0.0019 Å
c	15.0644 ± 0.0016 Å
α	90°
β	96.022 ± 0.002°
γ	90°
Cell volume	4561.5 ± 0.8 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0527
Residual factor for significantly intense reflections	0.0375
Weighted residual factors for significantly intense reflections	0.0877
Weighted residual factors for all reflections included in the refinement	0.093
Goodness-of-fit parameter for all reflections included in the refinement	1.047
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
179913 (current)	2016-03-25	cif/7/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/02/08.	7020832.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7020832.cif
73680	2013-02-21	cif/ Adding structures of 7020832, 7020833 via cif-deposit CGI script.	7020832.cif