The material described by MnCPH2O6 crystallizes in the monoclinic C2/m space group. Mn(1) is bonded in a 6-coordinate geometry to two equivalent O(1) and four equivalent O(2) atoms. C(1) is bonded in a distorted bent 120 degrees geometry to two equivalent O(1) atoms. P(1) is bonded in a tetrahedral geometry to two equivalent O(2) and two equivalent O(3) atoms. H(1) is bonded in a distorted linear geometry to one O(1) and one O(3) atom. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Mn(1), one C(1), and one H(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to two equivalent Mn(1) and one P(1) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one P(1) and one H(1) atom. is represented by the CIF file [CIF]
data_MnPH2CO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.535
_cell_length_b   6.122
_cell_length_c   8.238
_cell_angle_alpha   68.187
_cell_angle_beta   82.201
_cell_angle_gamma   68.579
_symmetry_Int_Tables_number   1
_cell_volume   241.283
_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
  C  C0  1  0.441  0.903  0.000  1.0
  C  C1  1  0.559  0.097  0.000  1.0
  H  H2  1  0.175  0.631  0.190  1.0
  H  H3  1  0.825  0.180  0.190  1.0
  H  H4  1  0.175  0.820  0.810  1.0
  H  H5  1  0.825  0.369  0.810  1.0
  Mn  Mn6  1  0.500  0.192  0.616  1.0
  Mn  Mn7  1  0.500  0.808  0.384  1.0
  O  O8  1  0.398  0.757  0.148  1.0
  O  O9  1  0.398  0.905  0.852  1.0
  O  O10  1  0.602  0.095  0.148  1.0
  O  O11  1  0.602  0.243  0.852  1.0
  O  O12  1  0.748  0.386  0.446  1.0
  O  O13  1  0.252  0.167  0.446  1.0
  O  O14  1  0.748  0.833  0.554  1.0
  O  O15  1  0.252  0.614  0.554  1.0
  O  O16  1  0.007  0.596  0.220  1.0
  O  O17  1  0.993  0.184  0.220  1.0
  O  O18  1  0.007  0.816  0.780  1.0
  O  O19  1  0.993  0.404  0.780  1.0
  P  P20  1  0.000  0.329  0.341  1.0
  P  P21  1  0.000  0.671  0.659  1.0
[/CIF]
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The material described by MnCPH2O6 crystallizes in the monoclinic C2/m space group. Mn(1) is bonded in a 6-coordinate geometry to two equivalent O(1) and four equivalent O(2) atoms. C(1) is bonded in a distorted bent 120 degrees geometry to two equivalent O(1) atoms. P(1) is bonded in a tetrahedral geometry to two equivalent O(2) and two equivalent O(3) atoms. H(1) is bonded in a distorted linear geometry to one O(1) and one O(3) atom. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Mn(1), one C(1), and one H(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to two equivalent Mn(1) and one P(1) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one P(1) and one H(1) atom. is represented by the CIF file [CIF]
data_MnPH2CO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.535
_cell_length_b   6.122
_cell_length_c   8.238
_cell_angle_alpha   68.187
_cell_angle_beta   82.201
_cell_angle_gamma   68.579
_symmetry_Int_Tables_number   1
_cell_volume   241.283
_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
  C  C0  1  0.441  0.903  0.000  1.0
  C  C1  1  0.559  0.097  0.000  1.0
  H  H2  1  0.175  0.631  0.190  1.0
  H  H3  1  0.825  0.180  0.190  1.0
  H  H4  1  0.175  0.820  0.810  1.0
  H  H5  1  0.825  0.369  0.810  1.0
  Mn  Mn6  1  0.500  0.192  0.616  1.0
  Mn  Mn7  1  0.500  0.808  0.384  1.0
  O  O8  1  0.398  0.757  0.148  1.0
  O  O9  1  0.398  0.905  0.852  1.0
  O  O10  1  0.602  0.095  0.148  1.0
  O  O11  1  0.602  0.243  0.852  1.0
  O  O12  1  0.748  0.386  0.446  1.0
  O  O13  1  0.252  0.167  0.446  1.0
  O  O14  1  0.748  0.833  0.554  1.0
  O  O15  1  0.252  0.614  0.554  1.0
  O  O16  1  0.007  0.596  0.220  1.0
  O  O17  1  0.993  0.184  0.220  1.0
  O  O18  1  0.007  0.816  0.780  1.0
  O  O19  1  0.993  0.404  0.780  1.0
  P  P20  1  0.000  0.329  0.341  1.0
  P  P21  1  0.000  0.671  0.659  1.0
[/CIF]
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