The material described by KMnH3(CO2)3 crystallizes in the monoclinic C2/c space group. K(1) is bonded in a 8-coordinate geometry to two equivalent O(2), two equivalent O(3), and four equivalent O(1) atoms. Mn(1) is bonded in an octahedral geometry to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms. There are two inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one H(2) and two equivalent O(1) atoms. In the second C site, C(2) is bonded in a trigonal planar geometry to one H(1), one O(2), and one O(3) atom. There are two inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(2) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(1) atom. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to two equivalent K(1), one Mn(1), and one C(1) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to one K(1), one Mn(1), and one C(2) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one K(1), one Mn(1), and one C(2) atom. is represented by the CIF card [CIF]
data_KMnH3(CO2)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.279
_cell_length_b   7.279
_cell_length_c   7.246
_cell_angle_alpha   85.005
_cell_angle_beta   85.005
_cell_angle_gamma   78.589
_symmetry_Int_Tables_number   1
_cell_volume   373.983
_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
  K  K0  1  0.601  0.399  0.750  1.0
  K  K1  1  0.399  0.601  0.250  1.0
  Mn  Mn2  1  0.500  0.000  0.500  1.0
  Mn  Mn3  1  0.000  0.500  0.000  1.0
  H  H4  1  0.063  0.211  0.516  1.0
  H  H5  1  0.789  0.937  0.984  1.0
  H  H6  1  0.937  0.789  0.484  1.0
  H  H7  1  0.211  0.063  0.016  1.0
  H  H8  1  0.127  0.873  0.750  1.0
  H  H9  1  0.873  0.127  0.250  1.0
  C  C10  1  0.248  0.752  0.750  1.0
  C  C11  1  0.752  0.248  0.250  1.0
  C  C12  1  0.121  0.256  0.637  1.0
  C  C13  1  0.744  0.879  0.863  1.0
  C  C14  1  0.879  0.744  0.363  1.0
  C  C15  1  0.256  0.121  0.137  1.0
  O  O16  1  0.378  0.754  0.621  1.0
  O  O17  1  0.246  0.622  0.879  1.0
  O  O18  1  0.622  0.246  0.379  1.0
  O  O19  1  0.754  0.378  0.121  1.0
  O  O20  1  0.298  0.212  0.647  1.0
  O  O21  1  0.788  0.702  0.853  1.0
  O  O22  1  0.702  0.788  0.353  1.0
  O  O23  1  0.212  0.298  0.147  1.0
  O  O24  1  0.654  0.996  0.748  1.0
  O  O25  1  0.004  0.346  0.752  1.0
  O  O26  1  0.346  0.004  0.252  1.0
  O  O27  1  0.996  0.654  0.248  1.0
[/CIF]
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The material described by KMnH3(CO2)3 crystallizes in the monoclinic C2/c space group. K(1) is bonded in a 8-coordinate geometry to two equivalent O(2), two equivalent O(3), and four equivalent O(1) atoms. Mn(1) is bonded in an octahedral geometry to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms. There are two inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one H(2) and two equivalent O(1) atoms. In the second C site, C(2) is bonded in a trigonal planar geometry to one H(1), one O(2), and one O(3) atom. There are two inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(2) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(1) atom. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to two equivalent K(1), one Mn(1), and one C(1) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to one K(1), one Mn(1), and one C(2) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one K(1), one Mn(1), and one C(2) atom. is represented by the CIF card [CIF]
data_KMnH3(CO2)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.279
_cell_length_b   7.279
_cell_length_c   7.246
_cell_angle_alpha   85.005
_cell_angle_beta   85.005
_cell_angle_gamma   78.589
_symmetry_Int_Tables_number   1
_cell_volume   373.983
_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
  K  K0  1  0.601  0.399  0.750  1.0
  K  K1  1  0.399  0.601  0.250  1.0
  Mn  Mn2  1  0.500  0.000  0.500  1.0
  Mn  Mn3  1  0.000  0.500  0.000  1.0
  H  H4  1  0.063  0.211  0.516  1.0
  H  H5  1  0.789  0.937  0.984  1.0
  H  H6  1  0.937  0.789  0.484  1.0
  H  H7  1  0.211  0.063  0.016  1.0
  H  H8  1  0.127  0.873  0.750  1.0
  H  H9  1  0.873  0.127  0.250  1.0
  C  C10  1  0.248  0.752  0.750  1.0
  C  C11  1  0.752  0.248  0.250  1.0
  C  C12  1  0.121  0.256  0.637  1.0
  C  C13  1  0.744  0.879  0.863  1.0
  C  C14  1  0.879  0.744  0.363  1.0
  C  C15  1  0.256  0.121  0.137  1.0
  O  O16  1  0.378  0.754  0.621  1.0
  O  O17  1  0.246  0.622  0.879  1.0
  O  O18  1  0.622  0.246  0.379  1.0
  O  O19  1  0.754  0.378  0.121  1.0
  O  O20  1  0.298  0.212  0.647  1.0
  O  O21  1  0.788  0.702  0.853  1.0
  O  O22  1  0.702  0.788  0.353  1.0
  O  O23  1  0.212  0.298  0.147  1.0
  O  O24  1  0.654  0.996  0.748  1.0
  O  O25  1  0.004  0.346  0.752  1.0
  O  O26  1  0.346  0.004  0.252  1.0
  O  O27  1  0.996  0.654  0.248  1.0
[/CIF]
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