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Information card for entry 7108345
Preview
Coordinates | 7108345.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C60 H324 N56 Ni46 O338 P8 W74 |
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Calculated formula | C60 H300 N56 Ni46 O338 P8 W74 |
SMILES | C1[NH2][Ni]2([NH2]CC[NH2]2)[NH2]C1.C1C[NH2][Ni]2([NH2]CC[NH2]2)([NH2]1)([OH2])[OH2].C1C[NH2][Ni]234([NH2]1)[O]=C(C)O[Ni]1567[O]2[W]289(=O)O[W]%10%11(=O)[O]3[Ni]3%12%13([OH]47)[O]14P1(O8)O[W]78%14(=O)[O]%15[Ni]4%16%17(O[W]4%18%19O[Ni]%20%21%22%23[O]%24[W]%25%26(=O)O[W]%27%28%29(=O)O[W]%30%31(=O)O[W]%32(=O)(O%25)O[W]%25(O%26)(O3)(O%20)[O]=P3(O%27)O[W]%20%26%27(=O)O[W](=O)(O%31)(O%32)O[W](=O)(O%25)(O%20)O[Ni]%20%25(O%26)([OH2])[O]%22[W]%22%26(=O)(O4)O[W]4(=O)(O%18)O[W]%18%31(=O)O[W]%32%33%34%35O[Ni]%36%37%38%39[OH]%40[Ni]%41%42%43%44[O]=C(C)O[Ni]%45%46%40([NH2]CC[NH2]%45)[O]%41[W]%40%41%45(=O)O[W]%47(=O)([O]%37%46)O[W]%37%46(=O)O[W]%48(=O)(O%45)O[W]%45(=O)(O%40)[O]%44[Ni]%40%44([NH2]CC[NH2]%40)([OH2])[O]%40[Ni]%49%50([OH]%42%44)(O[W](O%27)(O%29)(O%30)O[Ni]%27([O]3%21%25)(O%35)([O]%20[W](O%22)(=O)(O%18)O%34)[O]%28[Ni]3%18%24([OH2])O[W]%24(=O)(O%32)O[W](=O)(O4)(O%31)O[W](=O)(O%24)(O%18)(O%19)[O]=P(O%33)([O]3%23%27)O%26)[O]%36%43P3(O%41)=[O][W]4(=O)(O%46)(O%47)O[W]%18(=O)([O]%49[Ni]%19([NH2]CC[NH2]%19)([OH]%38%50)[O]4%39)O[W](O%48)(O%37)(O[W]%40(=O)(O%18)(O%45)O3)O[Ni]34%18%19[OH]%20[Ni]%21%22%23([OH2])[O]4%24P4%25=[O][W]%26%27%28(=O)O[W]%29%30(=O)O[W]%31(=O)(O%26)[O]%26[Ni]%32%33%34%24O[W]%24(O[Ni]%35%26([OH]%19%33)([NH2]CC[NH2]%35)[O]%18[W]%18(=O)(O%25)(O%31)O[W]%19(=O)(O%29)O[W]%25(=O)(O%18)[O]3[Ni]3%20([OH2])([NH2]CC[NH2]3)[O]%23[W]3(=O)(O%25)(O4)O[W](=O)(O%28)(O[W](=O)(O%30)(O%19)O3)[O]%21[Ni]3([OH2])([O]%27%32)([OH]%22%34)[NH2]CC[NH2]3)O[Ni]3%18%19([NH2]CC[NH2]3)[O]3[W]4%20(=O)O[W]%21%22(=O)O[W]%23%25(=O)(O4)[O]=P4%26[O]%27%28[Ni]3%29%30(O%24)[O]%23[Ni]3%23([OH2])([NH2]CC[NH2]%23)[OH]%29[Ni]%23%24%27([OH2])[OH]%27[Ni]%29%28([OH2])([OH]%18%30)[O]%18[W]%28%30(=O)(O4)O[W](=O)([O]%19%29)(O%20)O[W](=O)(O%21)(O%28)O[W]4(=O)(O%22)O[W](O%26)(=O)(O%30)([O]%23[Ni]%19%27%18([OH2])[NH2]CC[NH2]%19)O[W](=O)(O4)([O]3%24)O%25)[OH]6[Ni]3%15([OH2])([NH2]CC[NH2]3)[O]5[W](=O)(O%14)(O2)O[W]2(=O)(O9)O[W]3(=O)(O%11)O[W](O2)(O8)(O[W]2(=O)(O7)O[W](=O)(O1)(O3)(O%10)[O]%12[Ni]1([NH2]CC[NH2]1)([O]2%16)[OH]%13%17)O[Ni]1234[OH]5[Ni]678([OH2])[O]19P1%10=[O][W]%11%12%13(=O)O[W]%14%15(=O)O[W]%16(=O)(O%13)[O]%13[Ni]9%17%18%19O[W]9(O[Ni]%20%13([OH]3%18)([NH2]CC[NH2]%20)[O]2[W]2(=O)(O%10)(O%16)O[W]3(=O)(O%15)O[W]%10(=O)(O2)[O]4[Ni]25([OH2])([NH2]CC[NH2]2)[O]7[W]2(=O)(O%10)(O1)O[W](=O)(O%12)(O[W](=O)(O%14)(O3)O2)[O]6[Ni]1([OH2])([O]%11%17)([OH]8%19)[NH2]CC[NH2]1)O[Ni]123([NH2]CC[NH2]1)[O]1[W]45(=O)O[W]67(=O)O[W]8%10(=O)(O4)[O]=P4%11[O]%12%13[Ni]1%14%15(O9)[O]8[Ni]18([OH2])([NH2]CC[NH2]1)[OH]%14[Ni]19%12([OH2])[OH]%12[Ni]%14%13([OH2])([OH]2%15)[O]2[W]%13%15(=O)(O4)O[W](=O)([O]3%14)(O5)O[W](=O)(O6)(O%13)O[W]3(=O)(O7)O[W](O%11)(=O)(O%15)([O]1[Ni]12%12([OH2])[NH2]CC[NH2]1)O[W](=O)(O3)(O%10)[O]89.C1C[NH2][Ni]([NH2]1)([O])[O].O.O.O.O.O.C1[NH2][Ni]2([NH2]CC[NH2]2)[NH2]C1.C1C[NH2][Ni]2([NH2]CC[NH2]2)([NH2]1)([OH2])[OH2].C1C[NH2][Ni]([NH2]1)([OH2])[OH2].O.O.O.O.O |
Title of publication | Poly(polyoxometalate)s assembled by {Ni6PW9} units: from ring-shaped Ni24-tetramers to rod-shaped Ni40-octamers |
Authors of publication | Ling Huang; Jie Zhang; Lin Cheng; Guo-Yu Yang |
Journal of publication | Chem.Commun. |
Year of publication | 2012 |
Journal volume | 48 |
Pages of publication | 9658 |
a | 13.724 ± 0.003 Å |
b | 28.811 ± 0.008 Å |
c | 30.191 ± 0.008 Å |
α | 108.865 ± 0.004° |
β | 90.168 ± 0.002° |
γ | 97.909 ± 0.002° |
Cell volume | 11175 ± 5 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 2 K |
Number of distinct elements | 7 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.1607 |
Residual factor for significantly intense reflections | 0.0904 |
Weighted residual factors for significantly intense reflections | 0.1922 |
Weighted residual factors for all reflections included in the refinement | 0.2451 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.031 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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The link is: https://www.crystallography.net/7108345.html
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