Structure 4102086

4102085 << 4102086 >> 4102090
Original COD entry Download CIF Download DOT

Citation: Phoebe K. Allan; Bo Xiao; Simon J. Teat; Jason W. Knight; Russell E. Morris (2010). In Situ Single-Crystal Diffraction Studies of the Structural Transition of Metal-Organic Framework Copper 5-Sulfoisophthalate, Cu-SIP-3. Journal of the American Chemical Society, 132, pp. 3605-3611.

Formula: C16 H6 Cu4 O16 S4

Chemical name: ?

Cell parameters:

  • a = 13.796(2) Å
  • b = 19.430(4) Å
  • c = 12.057(3) Å
  • α = 90.00°
  • β = 139.172(10)°
  • γ = 90.00°

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: C64 H24 Cu16 O64 S8 (C8 H3 Cu2 O8 S)

Multiplicity: 1

Coordination sequences:

  • 1, 2, 4, 7, 5, 19, 25, 34, 55, 80
  • 1, 2, 4, 7, 5, 21, 24, 35, 56, 93
  • 1, 2, 4, 8, 5, 22, 34, 41, 49, 88
  • 1, 2, 4, 8, 5, 22, 34, 41, 50, 91
  • 1, 2, 4, 8, 6, 24, 35, 35, 51, 83
  • 1, 2, 4, 8, 6, 24, 35, 35, 52, 86
  • 1, 3, 4, 15, 24, 25, 26, 64, 78, 83
  • 2, 7, 11, 15, 14, 33, 44, 68, 77, 96
  • 2, 7, 11, 15, 14, 33, 44, 68, 79, 100
  • 2, 8, 12, 17, 17, 40, 47, 61, 76, 108
  • 2, 8, 12, 17, 17, 40, 47, 62, 78, 113
  • 2, 8, 13, 19, 24, 36, 44, 80, 89, 102
  • 2, 9, 13, 12, 19, 32, 48, 66, 78, 101
  • 2, 9, 13, 12, 19, 32, 48, 66, 78, 104
  • 2, 9, 13, 12, 19, 32, 49, 67, 77, 95
  • 2, 9, 13, 12, 19, 32, 49, 68, 79, 96
  • 2, 9, 14, 20, 26, 42, 46, 71, 88, 117
  • 2, 9, 15, 23, 25, 37, 51, 74, 84, 117
  • 2, 10, 14, 17, 27, 35, 49, 77, 88, 98
  • 2, 10, 14, 17, 27, 35, 49, 78, 89, 101
  • 3, 4, 7, 5, 19, 25, 34, 55, 80, 101
  • 3, 4, 7, 5, 21, 24, 35, 56, 93, 93
  • 3, 4, 8, 5, 22, 34, 41, 49, 88, 103
  • 3, 4, 8, 5, 22, 34, 41, 50, 91, 104
  • 3, 4, 8, 6, 24, 35, 35, 51, 83, 107
  • 3, 4, 8, 6, 24, 35, 35, 52, 86, 109
  • 3, 4, 12, 14, 16, 22, 57, 75, 66, 82
  • 3, 4, 12, 14, 16, 22, 57, 76, 70, 84
  • 3, 4, 13, 14, 18, 22, 60, 72, 69, 80
  • 3, 4, 13, 14, 18, 22, 60, 73, 73, 80
  • 3, 6, 5, 14, 16, 32, 50, 59, 77, 108
  • 3, 6, 5, 14, 16, 32, 50, 60, 79, 111
  • 3, 6, 5, 15, 15, 32, 50, 69, 73, 108
  • 3, 6, 5, 15, 15, 32, 50, 70, 75, 109
  • 3, 7, 5, 16, 25, 38, 44, 67, 85, 122
  • 3, 7, 6, 19, 26, 33, 47, 65, 86, 123
  • 3, 11, 10, 11, 20, 41, 47, 58, 53, 131
  • 3, 12, 10, 13, 21, 46, 45, 56, 54, 137
  • 4, 4, 15, 24, 25, 26, 64, 78, 83, 104
  • 4, 5, 18, 25, 22, 29, 64, 81, 88, 91
  • 6, 11, 12, 13, 31, 42, 53, 57, 97, 145
  • 7, 12, 14, 16, 38, 46, 49, 56, 106, 152
  • 8, 13, 9, 18, 30, 47, 53, 56, 93, 163
  • 8, 13, 9, 18, 30, 47, 53, 57, 95, 162
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