The compound described by KMgH9(CO5)2 crystallizes in the triclinic P-1 space group. K(1) is bonded in a 14-coordinate geometry to two equivalent H(4), two equivalent H(5), two equivalent O(1), two equivalent O(2), two equivalent O(3), two equivalent O(4), and two equivalent O(5) atoms. Mg(1) is bonded in an octahedral geometry to two equivalent O(3), two equivalent O(4), and two equivalent O(5) 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 H sites. In the first H site, H(1) is bonded in a linear geometry to two equivalent O(1) atoms. In the second H site, H(2) is bonded in a single-bond geometry to one O(4) atom. In the third H site, H(3) is bonded in a single-bond geometry to one O(4) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one K(1) and one O(5) atom. In the fifth H site, H(5) is bonded in a distorted single-bond geometry to one K(1) and one O(5) 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 K(1), one C(1), and one H(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one K(1) and one C(1) atom. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one K(1), one Mg(1), and one C(1) atom. In the fourth O site, O(4) is bonded in a distorted water-like geometry to one K(1), one Mg(1), one H(2), and one H(3) atom. In the fifth O site, O(5) is bonded in a distorted water-like geometry to one K(1), one Mg(1), one H(4), and one H(5) atom. is represented by the CIF file [CIF]
data_KMgH9(CO5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.357
_cell_length_b   6.735
_cell_length_c   7.129
_cell_angle_alpha   114.694
_cell_angle_beta   91.101
_cell_angle_gamma   107.312
_symmetry_Int_Tables_number   1
_cell_volume   220.027
_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
  K  K0  1  0.000  0.000  0.000  1.0
  Mg  Mg1  1  0.500  0.500  0.500  1.0
  H  H2  1  0.000  0.500  0.000  1.0
  H  H3  1  0.799  0.795  0.399  1.0
  H  H4  1  0.999  0.330  0.576  1.0
  H  H5  1  0.636  0.259  0.132  1.0
  H  H6  1  0.364  0.741  0.868  1.0
  H  H7  1  0.001  0.670  0.424  1.0
  H  H8  1  0.427  0.914  0.758  1.0
  H  H9  1  0.201  0.205  0.601  1.0
  H  H10  1  0.573  0.086  0.242  1.0
  C  C11  1  0.370  0.695  0.203  1.0
  C  C12  1  0.630  0.305  0.797  1.0
  O  O13  1  0.799  0.333  0.953  1.0
  O  O14  1  0.397  0.156  0.754  1.0
  O  O15  1  0.603  0.844  0.246  1.0
  O  O16  1  0.712  0.427  0.697  1.0
  O  O17  1  0.859  0.728  0.486  1.0
  O  O18  1  0.141  0.272  0.514  1.0
  O  O19  1  0.537  0.220  0.235  1.0
  O  O20  1  0.463  0.780  0.765  1.0
  O  O21  1  0.201  0.667  0.047  1.0
  O  O22  1  0.288  0.573  0.303  1.0
[/CIF]
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The compound described by KMgH9(CO5)2 crystallizes in the triclinic P-1 space group. K(1) is bonded in a 14-coordinate geometry to two equivalent H(4), two equivalent H(5), two equivalent O(1), two equivalent O(2), two equivalent O(3), two equivalent O(4), and two equivalent O(5) atoms. Mg(1) is bonded in an octahedral geometry to two equivalent O(3), two equivalent O(4), and two equivalent O(5) 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 H sites. In the first H site, H(1) is bonded in a linear geometry to two equivalent O(1) atoms. In the second H site, H(2) is bonded in a single-bond geometry to one O(4) atom. In the third H site, H(3) is bonded in a single-bond geometry to one O(4) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one K(1) and one O(5) atom. In the fifth H site, H(5) is bonded in a distorted single-bond geometry to one K(1) and one O(5) 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 K(1), one C(1), and one H(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one K(1) and one C(1) atom. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one K(1), one Mg(1), and one C(1) atom. In the fourth O site, O(4) is bonded in a distorted water-like geometry to one K(1), one Mg(1), one H(2), and one H(3) atom. In the fifth O site, O(5) is bonded in a distorted water-like geometry to one K(1), one Mg(1), one H(4), and one H(5) atom. is represented by the CIF file [CIF]
data_KMgH9(CO5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.357
_cell_length_b   6.735
_cell_length_c   7.129
_cell_angle_alpha   114.694
_cell_angle_beta   91.101
_cell_angle_gamma   107.312
_symmetry_Int_Tables_number   1
_cell_volume   220.027
_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
  K  K0  1  0.000  0.000  0.000  1.0
  Mg  Mg1  1  0.500  0.500  0.500  1.0
  H  H2  1  0.000  0.500  0.000  1.0
  H  H3  1  0.799  0.795  0.399  1.0
  H  H4  1  0.999  0.330  0.576  1.0
  H  H5  1  0.636  0.259  0.132  1.0
  H  H6  1  0.364  0.741  0.868  1.0
  H  H7  1  0.001  0.670  0.424  1.0
  H  H8  1  0.427  0.914  0.758  1.0
  H  H9  1  0.201  0.205  0.601  1.0
  H  H10  1  0.573  0.086  0.242  1.0
  C  C11  1  0.370  0.695  0.203  1.0
  C  C12  1  0.630  0.305  0.797  1.0
  O  O13  1  0.799  0.333  0.953  1.0
  O  O14  1  0.397  0.156  0.754  1.0
  O  O15  1  0.603  0.844  0.246  1.0
  O  O16  1  0.712  0.427  0.697  1.0
  O  O17  1  0.859  0.728  0.486  1.0
  O  O18  1  0.141  0.272  0.514  1.0
  O  O19  1  0.537  0.220  0.235  1.0
  O  O20  1  0.463  0.780  0.765  1.0
  O  O21  1  0.201  0.667  0.047  1.0
  O  O22  1  0.288  0.573  0.303  1.0
[/CIF]
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