Structure 1552900

1552899 << 1552900 >> 1552901
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: C26.13 H8 Cl1.77 Cu5.54 N32 O4.96

Cell parameters:

  • a = 18.52951(33) Å
  • b = 18.52951 Å
  • c = 18.52951 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: C96 H24 Cl15 Cu36 N96 O48 (C32 H8 Cl5 Cu12 N32 O16)

Multiplicity: 1

Coordination sequences:

  • 1, 2, 4, 7, 9, 33, 34, 46, 78, 92
  • 3, 4, 7, 9, 33, 34, 46, 78, 92, 126
  • 3, 6, 7, 21, 25, 43, 59, 74, 111, 143
  • 3, 6, 20, 22, 35, 51, 75, 104, 139, 175
  • 3, 10, 16, 24, 51, 76, 83, 112, 163, 222
  • 3, 11, 14, 31, 44, 59, 84, 120, 154, 215
  • 4, 15, 24, 38, 56, 64, 114, 157, 183, 242
  • 4, 28, 44, 32, 64, 88, 136, 256, 236, 196
  • 5, 10, 18, 25, 55, 80, 91, 125, 162, 217
  • 5, 13, 15, 29, 57, 69, 110, 131, 143, 233
  • 6, 13, 17, 39, 55, 64, 118, 135, 151, 267
  • 6, 14, 18, 30, 70, 80, 88, 135, 190, 240
  • 8, 18, 31, 47, 48, 88, 130, 163, 229, 270
  • 10, 12, 22, 45, 57, 79, 111, 139, 198, 277
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