Structure 2018539

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Citation: Spencer, Lara C.; Yao, Shu A.; Berry, John F.; Guzei, Ilia A. (2012). An example of the refinement of positional disorder modeled as compositional disorder in [5-(2-formylphenyl)-10,15,20-triphenylporphyrinato]nickel(II). Acta Crystallographica Section C, 68, pp. m197-m199.

Formula: C45 H28 N4 Ni O

Chemical name: [5-(2-formylphenyl)-10,15,20-triphenylporphyrinato]nickel(II)

Cell parameters:

  • a = 15.6514(5) Å
  • b = 15.6514(5) Å
  • c = 13.0600(4) Å
  • α = 90.00°
  • β = 90.00°
  • γ = 90.00°

List type: noninterleaving

List: 3D

Combined 3D structure and graph

span 1 {1 1 1}
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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: C192 H128 N16 Ni4 O16 (C48 H32 N4 Ni O4)

Multiplicity: 3

Coordination sequences:

  • 1, 2, 4, 3, 4, 6, 8, 7, 9, 11
  • 1, 2, 4, 4, 3, 3, 5, 10, 8, 10
  • 1, 2, 4, 4, 8, 14, 17, 12, 7, 14
  • 1, 2, 4, 6, 7, 8, 7, 9, 11, 19
  • 1, 2, 5, 5, 4, 5, 10, 8, 10, 14
  • 1, 3, 3, 5, 8, 7, 11, 11, 11, 16
  • 2, 4, 5, 6, 8, 9, 10, 11, 14, 22
  • 2, 4, 5, 6, 9, 10, 12, 13, 12, 15
  • 3, 4, 3, 4, 6, 8, 7, 9, 11, 19
  • 3, 4, 4, 3, 3, 5, 10, 8, 10, 14
  • 3, 4, 4, 8, 14, 17, 12, 7, 14, 15
  • 3, 4, 6, 7, 8, 7, 9, 11, 19, 17
  • 3, 5, 5, 4, 5, 10, 8, 10, 14, 20
  • 3, 6, 8, 13, 14, 13, 10, 15, 13, 11
  • 3, 6, 12, 11, 8, 10, 18, 14, 13, 12
  • 3, 7, 9, 9, 7, 9, 11, 19, 17, 14
  • 3, 7, 10, 12, 18, 14, 14, 12, 10, 6
  • 4, 3, 5, 8, 7, 11, 11, 11, 16, 21
  • 4, 6, 6, 6, 10, 8, 10, 14, 20, 19
  • 4, 8, 12, 12, 8, 20, 20, 8, 4, 12
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