Structure 1552894

1552773 << 1552894 >> 1552895
Original COD entry Download CIF Download DOT

Citation: Asgari, Mehrdad; Jawahery, Sudi; Bloch, Eric D.; Hudson, Matthew R.; Flacau, Roxana; Vlaisavljevich, Bess; Long, Jeffrey R.; Brown, Craig M.; Queen, Wendy L. (2018). An experimental and computational study of CO2 adsorption in the sodalite-type M-BTT (M = Cr, Mn, Fe, Cu) metal-organic frameworks featuring open metal sites.. Chemical science, 9, pp. 4579-4588.

Formula: C24 H8 Cl Cr4 N32 O0.94

Cell parameters:

  • a = 18.6689(4) Å
  • b = 18.6689 Å
  • c = 18.6689 Å
  • α = 90.0°
  • β = 90.0°
  • γ = 90.0°

List type: noninterleaving

List: 3D

Combined 3D structure and graph

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JSmol combined CIF view

Linear Graph Knot

Molecules

CIF datablock 0, entity 1 of 1

Basis: (1;0;0 0;1;0 0;0;1)

Dimensionality: 3

Formula: C72 H24 Cl3 Cr12 N96 O12 (C24 H8 Cl Cr4 N32 O4)

Multiplicity: 1

Coordination sequences:

  • 1, 2, 4, 7, 5, 6, 20, 26, 39, 30
  • 1, 5, 11, 19, 12, 12, 20, 20, 36, 28
  • 2, 4, 8, 15, 19, 16, 14, 22, 39, 52
  • 3, 4, 6, 12, 17, 19, 13, 30, 46, 47
  • 3, 4, 7, 5, 6, 20, 26, 39, 30, 38
  • 3, 6, 5, 7, 13, 16, 33, 33, 42, 38
  • 3, 8, 12, 18, 15, 13, 23, 25, 33, 45
  • 4, 20, 16, 8, 8, 16, 32, 24, 40, 32
  • 6, 11, 19, 12, 12, 20, 20, 36, 28, 34
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