The material described by CaCu2B2H8(O4Cl)2 crystallizes in the triclinic P1 space group. Ca(1) is bonded in a 4-coordinate geometry to one O(1), one O(2), one O(5), and one O(6) atom. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one O(1); one O(2); two equivalent O(7,8); and one Cl(1) atom to form distorted CuClO4 trigonal bipyramids that share corners with two equivalent B(1)O4 tetrahedra and corners with two equivalent B(2)O4 tetrahedra. In the second Cu site, Cu(2) is bonded to one O(3), one O(4), one O(5), one O(6), and one Cl(2) atom to form distorted CuClO4 trigonal bipyramids that share corners with two equivalent B(1)O4 tetrahedra and corners with two equivalent B(2)O4 tetrahedra. There are two inequivalent B sites. In the first B site, B(1) is bonded to one O(3); one O(4); and two equivalent O(7,8) atoms to form BO4 tetrahedra that share corners with two equivalent Cu(1)ClO4 trigonal bipyramids and corners with two equivalent Cu(2)ClO4 trigonal bipyramids. In the second B site, B(2) is bonded to one O(1), one O(2), one O(5), and one O(6) atom to form BO4 tetrahedra that share corners with two equivalent Cu(1)ClO4 trigonal bipyramids and corners with two equivalent Cu(2)ClO4 trigonal bipyramids. There are seven inequivalent H sites. In the first H site, H(1,2) is bonded in a single-bond geometry to one O(7,8) atom. In the second H site, H(3) is bonded in a single-bond geometry to one O(5) atom. In the third H site, H(4) is bonded in a single-bond geometry to one O(6) atom. In the fourth H site, H(5) is bonded in a single-bond geometry to one O(4) atom. In the fifth H site, H(6) is bonded in a single-bond geometry to one O(3) atom. In the sixth H site, H(7) is bonded in a single-bond geometry to one O(2) atom. In the seventh H site, H(8) is bonded in a single-bond geometry to one O(1) atom. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a distorted water-like geometry to one Ca(1), one Cu(1), one B(2), and one H(8) atom. In the second O site, O(2) is bonded in a distorted water-like geometry to one Ca(1), one Cu(1), one B(2), and one H(7) atom. In the third O site, O(3) is bonded in a distorted water-like geometry to one Cu(2), one B(1), and one H(6) atom. In the fourth O site, O(4) is bonded in a distorted water-like geometry to one Cu(2), one B(1), and one H(5) atom. In the fifth O site, O(5) is bonded in a distorted water-like geometry to one Ca(1), one Cu(2), one B(2), and one H(3) atom. In the sixth O site, O(6) is bonded in a distorted water-like geometry to one Ca(1), one Cu(2), one B(2), and one H(4) atom. In the seventh O site, O(7,8) is bonded in a distorted water-like geometry to one Cu(1); one B(1); and one H(1,2) atom. There are two inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a distorted single-bond geometry to one Cu(1) atom. In the second Cl site, Cl(2) is bonded in a distorted single-bond geometry to one Cu(2) atom. is represented by the CIF file [CIF]
data_CaCu2B2H8(ClO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.144
_cell_length_b   6.326
_cell_length_c   6.340
_cell_angle_alpha   90.033
_cell_angle_beta   90.025
_cell_angle_gamma   89.992
_symmetry_Int_Tables_number   1
_cell_volume   246.445
_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
  Ca  Ca0  1  1.000  0.000  0.001  1.0
  Cu  Cu1  1  0.725  0.000  0.500  1.0
  Cu  Cu2  1  0.275  0.500  1.000  1.0
  B  B3  1  0.500  0.500  0.500  1.0
  B  B4  1  0.500  1.000  1.000  1.0
  H  H5  1  0.736  0.621  0.306  1.0
  H  H6  1  0.736  0.379  0.695  1.0
  H  H7  1  0.415  0.203  0.766  1.0
  H  H8  1  0.415  0.797  0.234  1.0
  H  H9  1  0.264  0.305  0.379  1.0
  H  H10  1  0.264  0.695  0.620  1.0
  H  H11  1  0.585  0.766  0.797  1.0
  H  H12  1  0.585  0.234  0.203  1.0
  Cl  Cl13  1  0.091  0.000  0.499  1.0
  Cl  Cl14  1  0.909  0.500  0.000  1.0
  O  O15  1  0.650  0.102  0.152  1.0
  O  O16  1  0.651  0.899  0.849  1.0
  O  O17  1  0.369  0.590  0.674  1.0
  O  O18  1  0.368  0.410  0.326  1.0
  O  O19  1  0.349  0.152  0.899  1.0
  O  O20  1  0.350  0.848  0.101  1.0
  O  O21  1  0.632  0.675  0.410  1.0
  O  O22  1  0.632  0.325  0.590  1.0
[/CIF]
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The material described by CaCu2B2H8(O4Cl)2 crystallizes in the triclinic P1 space group. Ca(1) is bonded in a 4-coordinate geometry to one O(1), one O(2), one O(5), and one O(6) atom. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one O(1); one O(2); two equivalent O(7,8); and one Cl(1) atom to form distorted CuClO4 trigonal bipyramids that share corners with two equivalent B(1)O4 tetrahedra and corners with two equivalent B(2)O4 tetrahedra. In the second Cu site, Cu(2) is bonded to one O(3), one O(4), one O(5), one O(6), and one Cl(2) atom to form distorted CuClO4 trigonal bipyramids that share corners with two equivalent B(1)O4 tetrahedra and corners with two equivalent B(2)O4 tetrahedra. There are two inequivalent B sites. In the first B site, B(1) is bonded to one O(3); one O(4); and two equivalent O(7,8) atoms to form BO4 tetrahedra that share corners with two equivalent Cu(1)ClO4 trigonal bipyramids and corners with two equivalent Cu(2)ClO4 trigonal bipyramids. In the second B site, B(2) is bonded to one O(1), one O(2), one O(5), and one O(6) atom to form BO4 tetrahedra that share corners with two equivalent Cu(1)ClO4 trigonal bipyramids and corners with two equivalent Cu(2)ClO4 trigonal bipyramids. There are seven inequivalent H sites. In the first H site, H(1,2) is bonded in a single-bond geometry to one O(7,8) atom. In the second H site, H(3) is bonded in a single-bond geometry to one O(5) atom. In the third H site, H(4) is bonded in a single-bond geometry to one O(6) atom. In the fourth H site, H(5) is bonded in a single-bond geometry to one O(4) atom. In the fifth H site, H(6) is bonded in a single-bond geometry to one O(3) atom. In the sixth H site, H(7) is bonded in a single-bond geometry to one O(2) atom. In the seventh H site, H(8) is bonded in a single-bond geometry to one O(1) atom. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a distorted water-like geometry to one Ca(1), one Cu(1), one B(2), and one H(8) atom. In the second O site, O(2) is bonded in a distorted water-like geometry to one Ca(1), one Cu(1), one B(2), and one H(7) atom. In the third O site, O(3) is bonded in a distorted water-like geometry to one Cu(2), one B(1), and one H(6) atom. In the fourth O site, O(4) is bonded in a distorted water-like geometry to one Cu(2), one B(1), and one H(5) atom. In the fifth O site, O(5) is bonded in a distorted water-like geometry to one Ca(1), one Cu(2), one B(2), and one H(3) atom. In the sixth O site, O(6) is bonded in a distorted water-like geometry to one Ca(1), one Cu(2), one B(2), and one H(4) atom. In the seventh O site, O(7,8) is bonded in a distorted water-like geometry to one Cu(1); one B(1); and one H(1,2) atom. There are two inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a distorted single-bond geometry to one Cu(1) atom. In the second Cl site, Cl(2) is bonded in a distorted single-bond geometry to one Cu(2) atom. is represented by the CIF file [CIF]
data_CaCu2B2H8(ClO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.144
_cell_length_b   6.326
_cell_length_c   6.340
_cell_angle_alpha   90.033
_cell_angle_beta   90.025
_cell_angle_gamma   89.992
_symmetry_Int_Tables_number   1
_cell_volume   246.445
_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
  Ca  Ca0  1  1.000  0.000  0.001  1.0
  Cu  Cu1  1  0.725  0.000  0.500  1.0
  Cu  Cu2  1  0.275  0.500  1.000  1.0
  B  B3  1  0.500  0.500  0.500  1.0
  B  B4  1  0.500  1.000  1.000  1.0
  H  H5  1  0.736  0.621  0.306  1.0
  H  H6  1  0.736  0.379  0.695  1.0
  H  H7  1  0.415  0.203  0.766  1.0
  H  H8  1  0.415  0.797  0.234  1.0
  H  H9  1  0.264  0.305  0.379  1.0
  H  H10  1  0.264  0.695  0.620  1.0
  H  H11  1  0.585  0.766  0.797  1.0
  H  H12  1  0.585  0.234  0.203  1.0
  Cl  Cl13  1  0.091  0.000  0.499  1.0
  Cl  Cl14  1  0.909  0.500  0.000  1.0
  O  O15  1  0.650  0.102  0.152  1.0
  O  O16  1  0.651  0.899  0.849  1.0
  O  O17  1  0.369  0.590  0.674  1.0
  O  O18  1  0.368  0.410  0.326  1.0
  O  O19  1  0.349  0.152  0.899  1.0
  O  O20  1  0.350  0.848  0.101  1.0
  O  O21  1  0.632  0.675  0.410  1.0
  O  O22  1  0.632  0.325  0.590  1.0
[/CIF]
.