The material described by Zn5(CO6)2 crystallizes in the monoclinic C2/m space group. There are three inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to two equivalent O(1) and four equivalent O(5) atoms to form ZnO6 octahedra that share corners with four equivalent Zn(3)O4 tetrahedra and edges with four equivalent Zn(2)O6 octahedra. In the second Zn site, Zn(2) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(5) atoms to form ZnO6 octahedra that share corners with four equivalent Zn(3)O4 tetrahedra, edges with two equivalent Zn(1)O6 octahedra, and edges with two equivalent Zn(2)O6 octahedra. In the third Zn site, Zn(3) is bonded to one O(2), one O(4), and two equivalent O(5) atoms to form corner-sharing ZnO4 tetrahedra. The corner-sharing octahedral tilt angles range from 54-59°. C(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(3) atom. There are five inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one Zn(1), two equivalent Zn(2), and one C(1) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Zn(3) and one C(1) atom. In the third O site, O(3) is bonded in a single-bond geometry to one C(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Zn(3) and two equivalent Zn(2) atoms. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one Zn(1), one Zn(2), and one Zn(3) atom. is represented by the CIF card [CIF]
data_Zn5(CO6)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.381
_cell_length_b   6.286
_cell_length_c   7.583
_cell_angle_alpha   114.485
_cell_angle_beta   95.745
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   231.972
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Zn  Zn0  1  0.000  0.000  0.000  1.0
  Zn  Zn1  1  0.500  0.730  0.000  1.0
  Zn  Zn2  1  0.500  0.270  0.000  1.0
  Zn  Zn3  1  0.045  0.625  0.251  1.0
  Zn  Zn4  1  0.955  0.375  0.749  1.0
  C  C5  1  0.305  0.818  0.636  1.0
  C  C6  1  0.695  0.182  0.364  1.0
  O  O7  1  0.316  0.915  0.829  1.0
  O  O8  1  0.684  0.085  0.171  1.0
  O  O9  1  0.088  0.769  0.538  1.0
  O  O10  1  0.912  0.231  0.462  1.0
  O  O11  1  0.506  0.779  0.558  1.0
  O  O12  1  0.494  0.221  0.442  1.0
  O  O13  1  0.316  0.416  0.833  1.0
  O  O14  1  0.684  0.584  0.167  1.0
  O  O15  1  0.192  0.821  0.135  1.0
  O  O16  1  0.192  0.315  0.135  1.0
  O  O17  1  0.808  0.179  0.865  1.0
  O  O18  1  0.808  0.685  0.865  1.0
[/CIF]
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The material described by Zn5(CO6)2 crystallizes in the monoclinic C2/m space group. There are three inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to two equivalent O(1) and four equivalent O(5) atoms to form ZnO6 octahedra that share corners with four equivalent Zn(3)O4 tetrahedra and edges with four equivalent Zn(2)O6 octahedra. In the second Zn site, Zn(2) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(5) atoms to form ZnO6 octahedra that share corners with four equivalent Zn(3)O4 tetrahedra, edges with two equivalent Zn(1)O6 octahedra, and edges with two equivalent Zn(2)O6 octahedra. In the third Zn site, Zn(3) is bonded to one O(2), one O(4), and two equivalent O(5) atoms to form corner-sharing ZnO4 tetrahedra. The corner-sharing octahedral tilt angles range from 54-59°. C(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(3) atom. There are five inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one Zn(1), two equivalent Zn(2), and one C(1) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Zn(3) and one C(1) atom. In the third O site, O(3) is bonded in a single-bond geometry to one C(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Zn(3) and two equivalent Zn(2) atoms. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one Zn(1), one Zn(2), and one Zn(3) atom. is represented by the CIF card [CIF]
data_Zn5(CO6)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.381
_cell_length_b   6.286
_cell_length_c   7.583
_cell_angle_alpha   114.485
_cell_angle_beta   95.745
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   231.972
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Zn  Zn0  1  0.000  0.000  0.000  1.0
  Zn  Zn1  1  0.500  0.730  0.000  1.0
  Zn  Zn2  1  0.500  0.270  0.000  1.0
  Zn  Zn3  1  0.045  0.625  0.251  1.0
  Zn  Zn4  1  0.955  0.375  0.749  1.0
  C  C5  1  0.305  0.818  0.636  1.0
  C  C6  1  0.695  0.182  0.364  1.0
  O  O7  1  0.316  0.915  0.829  1.0
  O  O8  1  0.684  0.085  0.171  1.0
  O  O9  1  0.088  0.769  0.538  1.0
  O  O10  1  0.912  0.231  0.462  1.0
  O  O11  1  0.506  0.779  0.558  1.0
  O  O12  1  0.494  0.221  0.442  1.0
  O  O13  1  0.316  0.416  0.833  1.0
  O  O14  1  0.684  0.584  0.167  1.0
  O  O15  1  0.192  0.821  0.135  1.0
  O  O16  1  0.192  0.315  0.135  1.0
  O  O17  1  0.808  0.179  0.865  1.0
  O  O18  1  0.808  0.685  0.865  1.0
[/CIF]
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