Structure 1548814

1548813 << 1548814 >> 1548815
Original COD entry Download CIF Download DOT

Citation: Zhao, Qing; Kulik, Heather J. (2018). Where Does the Density Localize in the Solid State? Divergent Behavior for Hybrids and DFT+U.. Journal of chemical theory and computation, , pp. -.

Formula: C2 H2 N4 Ni

Chemical name: Nickel bis(hydrogencyanamide)

Cell parameters:

  • a = 6.457(2) Å
  • b = 8.768(3) Å
  • c = 3.230(1) Å
  • α = 90.°
  • β = 90.°
  • γ = 90.°

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: C4 H4 N8 Ni2 (C2 H2 N4 Ni)

Multiplicity: 1

Coordination sequences:

  • 1, 3, 12, 25, 38, 60, 94, 136, 164, 209
  • 2, 4, 18, 43, 54, 74, 126, 187, 200, 238
  • 2, 8, 22, 38, 57, 86, 131, 166, 214, 260
  • 4, 12, 25, 38, 60, 94, 136, 164, 209, 264
  • 8, 20, 28, 40, 72, 114, 132, 162, 224, 304
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