The crystal structure described by Cu3H2(OF2)2 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to two equivalent O(1), two equivalent F(1), and two equivalent F(2) atoms to form a mixture of distorted corner and edge-sharing CuO2F4 octahedra. The corner-sharing octahedral tilt angles range from 44-57°. In the second Cu site, Cu(2) is bonded to two equivalent O(1), two equivalent F(1), and two equivalent F(2) atoms to form a mixture of corner and edge-sharing CuO2F4 octahedra. The corner-sharing octahedral tilt angles range from 49-57°. H(1) is bonded in a single-bond geometry to one O(1) atom. O(1) is bonded to one Cu(2), two equivalent Cu(1), and one H(1) atom to form a mixture of distorted corner and edge-sharing OCu3H tetrahedra. There are two inequivalent F sites. In the first F site, F(1) is bonded in a 3-coordinate geometry to one Cu(2) and two equivalent Cu(1) atoms. In the second F site, F(2) is bonded in a 3-coordinate geometry to one Cu(2) and two equivalent Cu(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Cu3H2(OF2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.850
_cell_length_b   5.607
_cell_length_c   9.881
_cell_angle_alpha   58.930
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   230.146
_cell_formula_units_Z   2
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
  Cu  Cu0  1  0.539  0.337  0.674  1.0
  Cu  Cu1  1  0.961  0.337  0.174  1.0
  Cu  Cu2  1  0.461  0.663  0.326  1.0
  Cu  Cu3  1  0.039  0.663  0.826  1.0
  Cu  Cu4  1  0.500  0.000  0.500  1.0
  Cu  Cu5  1  0.000  0.000  0.000  1.0
  H  H6  1  0.867  0.327  0.463  1.0
  H  H7  1  0.633  0.327  0.963  1.0
  H  H8  1  0.133  0.673  0.537  1.0
  H  H9  1  0.367  0.673  0.037  1.0
  O  O10  1  0.669  0.324  0.489  1.0
  O  O11  1  0.831  0.324  0.989  1.0
  O  O12  1  0.331  0.676  0.511  1.0
  O  O13  1  0.169  0.676  0.011  1.0
  F  F14  1  0.714  0.042  0.321  1.0
  F  F15  1  0.786  0.042  0.821  1.0
  F  F16  1  0.286  0.958  0.679  1.0
  F  F17  1  0.214  0.958  0.179  1.0
  F  F18  1  0.642  0.674  0.150  1.0
  F  F19  1  0.858  0.674  0.650  1.0
  F  F20  1  0.358  0.326  0.850  1.0
  F  F21  1  0.142  0.326  0.350  1.0
[/CIF]
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The crystal structure described by Cu3H2(OF2)2 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to two equivalent O(1), two equivalent F(1), and two equivalent F(2) atoms to form a mixture of distorted corner and edge-sharing CuO2F4 octahedra. The corner-sharing octahedral tilt angles range from 44-57°. In the second Cu site, Cu(2) is bonded to two equivalent O(1), two equivalent F(1), and two equivalent F(2) atoms to form a mixture of corner and edge-sharing CuO2F4 octahedra. The corner-sharing octahedral tilt angles range from 49-57°. H(1) is bonded in a single-bond geometry to one O(1) atom. O(1) is bonded to one Cu(2), two equivalent Cu(1), and one H(1) atom to form a mixture of distorted corner and edge-sharing OCu3H tetrahedra. There are two inequivalent F sites. In the first F site, F(1) is bonded in a 3-coordinate geometry to one Cu(2) and two equivalent Cu(1) atoms. In the second F site, F(2) is bonded in a 3-coordinate geometry to one Cu(2) and two equivalent Cu(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Cu3H2(OF2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.850
_cell_length_b   5.607
_cell_length_c   9.881
_cell_angle_alpha   58.930
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   230.146
_cell_formula_units_Z   2
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
  Cu  Cu0  1  0.539  0.337  0.674  1.0
  Cu  Cu1  1  0.961  0.337  0.174  1.0
  Cu  Cu2  1  0.461  0.663  0.326  1.0
  Cu  Cu3  1  0.039  0.663  0.826  1.0
  Cu  Cu4  1  0.500  0.000  0.500  1.0
  Cu  Cu5  1  0.000  0.000  0.000  1.0
  H  H6  1  0.867  0.327  0.463  1.0
  H  H7  1  0.633  0.327  0.963  1.0
  H  H8  1  0.133  0.673  0.537  1.0
  H  H9  1  0.367  0.673  0.037  1.0
  O  O10  1  0.669  0.324  0.489  1.0
  O  O11  1  0.831  0.324  0.989  1.0
  O  O12  1  0.331  0.676  0.511  1.0
  O  O13  1  0.169  0.676  0.011  1.0
  F  F14  1  0.714  0.042  0.321  1.0
  F  F15  1  0.786  0.042  0.821  1.0
  F  F16  1  0.286  0.958  0.679  1.0
  F  F17  1  0.214  0.958  0.179  1.0
  F  F18  1  0.642  0.674  0.150  1.0
  F  F19  1  0.858  0.674  0.650  1.0
  F  F20  1  0.358  0.326  0.850  1.0
  F  F21  1  0.142  0.326  0.350  1.0
[/CIF]
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