The crystal structure described by MgCuCO5 crystallizes in the monoclinic P2_1/c space group. Mg(1) is bonded to one O(2), one O(3), two equivalent O(4), and two equivalent O(5) atoms to form distorted edge-sharing MgO6 octahedra. Cu(1) is bonded in a distorted rectangular see-saw-like geometry to one O(1), one O(4), one O(5), and two equivalent O(2) atoms. 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 bent 120 degrees geometry to one Cu(1) and one C(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Mg(1), two equivalent Cu(1), and one C(1) atom. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Mg(1) and one C(1) atom. In the fourth O site, O(4) is bonded in a trigonal planar geometry to two equivalent Mg(1) and one Cu(1) atom. In the fifth O site, O(5) is bonded in a trigonal non-coplanar geometry to two equivalent Mg(1) and one Cu(1) atom. is represented by the CIF card [CIF]
data_MgCuCO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.702
_cell_length_b   3.411
_cell_length_c   12.542
_cell_angle_alpha   83.312
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   369.692
_cell_formula_units_Z   4
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
  Mg  Mg0  1  0.721  0.602  0.107  1.0
  Mg  Mg1  1  0.221  0.398  0.393  1.0
  Mg  Mg2  1  0.279  0.398  0.893  1.0
  Mg  Mg3  1  0.779  0.602  0.607  1.0
  Cu  Cu4  1  0.494  0.987  0.283  1.0
  Cu  Cu5  1  0.994  0.013  0.217  1.0
  Cu  Cu6  1  0.506  0.013  0.717  1.0
  Cu  Cu7  1  0.006  0.987  0.783  1.0
  C  C8  1  0.775  0.630  0.363  1.0
  C  C9  1  0.275  0.370  0.137  1.0
  C  C10  1  0.225  0.370  0.637  1.0
  C  C11  1  0.725  0.630  0.863  1.0
  O  O12  1  0.624  0.607  0.363  1.0
  O  O13  1  0.124  0.393  0.137  1.0
  O  O14  1  0.376  0.393  0.637  1.0
  O  O15  1  0.876  0.607  0.863  1.0
  O  O16  1  0.845  0.623  0.269  1.0
  O  O17  1  0.345  0.377  0.231  1.0
  O  O18  1  0.155  0.377  0.731  1.0
  O  O19  1  0.655  0.623  0.769  1.0
  O  O20  1  0.847  0.631  0.449  1.0
  O  O21  1  0.347  0.369  0.051  1.0
  O  O22  1  0.153  0.369  0.551  1.0
  O  O23  1  0.653  0.631  0.949  1.0
  O  O24  1  0.609  0.078  0.162  1.0
  O  O25  1  0.109  0.922  0.338  1.0
  O  O26  1  0.391  0.922  0.838  1.0
  O  O27  1  0.891  0.078  0.662  1.0
  O  O28  1  0.858  0.107  0.104  1.0
  O  O29  1  0.358  0.893  0.396  1.0
  O  O30  1  0.142  0.893  0.896  1.0
  O  O31  1  0.642  0.107  0.604  1.0
[/CIF]
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The crystal structure described by MgCuCO5 crystallizes in the monoclinic P2_1/c space group. Mg(1) is bonded to one O(2), one O(3), two equivalent O(4), and two equivalent O(5) atoms to form distorted edge-sharing MgO6 octahedra. Cu(1) is bonded in a distorted rectangular see-saw-like geometry to one O(1), one O(4), one O(5), and two equivalent O(2) atoms. 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 bent 120 degrees geometry to one Cu(1) and one C(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Mg(1), two equivalent Cu(1), and one C(1) atom. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Mg(1) and one C(1) atom. In the fourth O site, O(4) is bonded in a trigonal planar geometry to two equivalent Mg(1) and one Cu(1) atom. In the fifth O site, O(5) is bonded in a trigonal non-coplanar geometry to two equivalent Mg(1) and one Cu(1) atom. is represented by the CIF card [CIF]
data_MgCuCO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.702
_cell_length_b   3.411
_cell_length_c   12.542
_cell_angle_alpha   83.312
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   369.692
_cell_formula_units_Z   4
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
  Mg  Mg0  1  0.721  0.602  0.107  1.0
  Mg  Mg1  1  0.221  0.398  0.393  1.0
  Mg  Mg2  1  0.279  0.398  0.893  1.0
  Mg  Mg3  1  0.779  0.602  0.607  1.0
  Cu  Cu4  1  0.494  0.987  0.283  1.0
  Cu  Cu5  1  0.994  0.013  0.217  1.0
  Cu  Cu6  1  0.506  0.013  0.717  1.0
  Cu  Cu7  1  0.006  0.987  0.783  1.0
  C  C8  1  0.775  0.630  0.363  1.0
  C  C9  1  0.275  0.370  0.137  1.0
  C  C10  1  0.225  0.370  0.637  1.0
  C  C11  1  0.725  0.630  0.863  1.0
  O  O12  1  0.624  0.607  0.363  1.0
  O  O13  1  0.124  0.393  0.137  1.0
  O  O14  1  0.376  0.393  0.637  1.0
  O  O15  1  0.876  0.607  0.863  1.0
  O  O16  1  0.845  0.623  0.269  1.0
  O  O17  1  0.345  0.377  0.231  1.0
  O  O18  1  0.155  0.377  0.731  1.0
  O  O19  1  0.655  0.623  0.769  1.0
  O  O20  1  0.847  0.631  0.449  1.0
  O  O21  1  0.347  0.369  0.051  1.0
  O  O22  1  0.153  0.369  0.551  1.0
  O  O23  1  0.653  0.631  0.949  1.0
  O  O24  1  0.609  0.078  0.162  1.0
  O  O25  1  0.109  0.922  0.338  1.0
  O  O26  1  0.391  0.922  0.838  1.0
  O  O27  1  0.891  0.078  0.662  1.0
  O  O28  1  0.858  0.107  0.104  1.0
  O  O29  1  0.358  0.893  0.396  1.0
  O  O30  1  0.142  0.893  0.896  1.0
  O  O31  1  0.642  0.107  0.604  1.0
[/CIF]
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