Structure 1552956

1552929 << 1552956 >> 1552959
Original COD entry Download CIF Download DOT

Citation: Ponce, Aldo; Brostoff, Lynn B.; Gibbons, Sarah K.; Zavalij, Peter; Viragh, Carol; Hooper, Joseph; Alnemrat, Sufian; Gaskell, Karen J.; Eichhorn, Bryan (2016). Elucidation of the Fe(III) Gallate Structure in Historical Iron Gall Ink.. Analytical chemistry, 88, pp. 5152-5158.

Formula: C7 H9.37 Fe O8.18

Chemical name: Iron gallate tri-hydrate

Cell parameters:

  • a = 8.7445(16) Å
  • b = 8.7445(16) Å
  • c = 10.935(2) Å
  • α = 90°
  • β = 90°
  • γ = 120°

List type: interleaving

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 2

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

Dimensionality: 3

Formula: C21 H12 Fe3 O15 (C7 H4 Fe O5)

Multiplicity: 1

Coordination sequences:

  • 1, 2, 4, 7, 8, 20, 29, 39, 54, 62
  • 1, 2, 7, 10, 16, 22, 28, 39, 55, 75
  • 2, 7, 11, 18, 23, 29, 37, 48, 75, 107
  • 3, 4, 7, 8, 20, 29, 39, 54, 62, 76
  • 3, 4, 13, 18, 23, 33, 40, 51, 68, 107
  • 3, 6, 5, 14, 23, 29, 42, 53, 66, 79
  • 3, 6, 8, 14, 16, 30, 44, 51, 67, 91
  • 3, 6, 13, 12, 19, 26, 41, 50, 65, 99
  • 3, 7, 10, 16, 22, 28, 39, 55, 75, 104
  • 3, 12, 15, 20, 25, 34, 37, 56, 89, 123
  • 6, 10, 16, 22, 28, 32, 42, 66, 94, 136
span 1 {1 1 1}

CIF datablock 1, entity 2 of 2

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

Dimensionality: 3

Formula: O42 (O)

Multiplicity: 1

Coordination sequences:

  • 3, 4, 8, 12, 13, 16, 29, 35, 41, 62
  • 3, 4, 8, 12, 14, 15, 29, 34, 41, 63
  • 3, 4, 9, 12, 13, 16, 28, 33, 40, 62
  • 3, 5, 7, 12, 13, 16, 30, 35, 38, 63
  • 3, 5, 8, 12, 12, 17, 29, 34, 37, 62
  • 3, 5, 8, 12, 13, 16, 29, 33, 37, 63
  • 3, 8, 7, 7, 17, 21, 25, 33, 53, 60
  • 3, 8, 7, 7, 18, 22, 21, 33, 53, 62
  • 3, 8, 7, 9, 17, 21, 21, 32, 52, 62
  • 3, 9, 9, 10, 17, 23, 28, 41, 53, 62
  • 3, 9, 9, 11, 17, 22, 27, 40, 54, 63
  • 3, 9, 10, 10, 18, 22, 25, 40, 53, 63
  • 4, 5, 12, 12, 12, 22, 33, 36, 47, 71
  • 4, 6, 11, 12, 12, 23, 33, 34, 46, 71
  • 4, 6, 12, 11, 12, 23, 32, 35, 45, 72
  • 4, 7, 7, 7, 17, 21, 25, 35, 51, 57
  • 4, 7, 7, 9, 16, 20, 25, 34, 50, 57
  • 4, 7, 7, 9, 17, 21, 21, 34, 50, 59
  • 4, 7, 11, 11, 12, 24, 32, 33, 44, 72
  • 4, 9, 8, 10, 17, 23, 29, 39, 53, 62
  • 4, 9, 9, 9, 18, 23, 27, 39, 52, 62
  • 4, 9, 9, 10, 18, 22, 26, 38, 53, 63
  • 5, 7, 6, 13, 14, 23, 29, 36, 51, 70
  • 5, 7, 6, 13, 16, 21, 28, 35, 52, 71
  • 5, 7, 7, 9, 17, 24, 25, 37, 54, 64
  • 5, 7, 7, 11, 16, 23, 25, 35, 54, 64
  • 5, 7, 7, 11, 18, 22, 22, 35, 54, 66
  • 5, 7, 7, 13, 16, 20, 28, 33, 52, 70
  • 5, 7, 8, 11, 17, 20, 31, 38, 53, 64
  • 5, 7, 8, 12, 17, 19, 30, 38, 53, 65
  • 5, 7, 9, 12, 16, 20, 28, 37, 53, 65
  • 6, 6, 6, 13, 14, 23, 30, 36, 48, 71
  • 6, 6, 7, 13, 14, 22, 30, 34, 48, 70
  • 6, 6, 7, 13, 16, 20, 29, 33, 49, 71
  • 6, 7, 8, 13, 17, 23, 32, 39, 55, 70
  • 6, 7, 9, 13, 17, 22, 31, 38, 55, 70
  • 6, 7, 9, 14, 17, 21, 30, 37, 56, 71
  • 7, 6, 4, 10, 18, 24, 22, 39, 53, 65
  • 7, 6, 4, 11, 19, 22, 21, 38, 53, 66
  • 7, 6, 4, 12, 20, 20, 20, 37, 53, 67
span 1 {1 1 1}