The crystal structure described by Ca2CuB2(HO)12 crystallizes in the triclinic P-1 space group. Ca(1) is bonded in a 8-coordinate geometry to one O(1), one O(2), one O(3), one O(4), two equivalent O(5), and two equivalent O(6) atoms. Cu(1) is bonded in a square co-planar geometry to two equivalent O(4) and two equivalent O(5) atoms. B(1) is bonded in a tetrahedral geometry to one O(1), one O(2), one O(3), and one O(6) atom. There are six inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(1) atom. In the second H site, H(2) is bonded in a single-bond geometry to one O(3) 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 O(2) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one O(5) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one O(6) atom. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Ca(1), one B(1), and one H(1) atom. In the second O site, O(2) is bonded in a distorted water-like geometry to one Ca(1), one B(1), and one H(4) atom. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Ca(1), one B(1), and one H(2) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one Ca(1), one Cu(1), and one H(3) atom. In the fifth O site, O(5) is bonded in a distorted single-bond geometry to two equivalent Ca(1), one Cu(1), and one H(5) atom. In the sixth O site, O(6) is bonded in a distorted water-like geometry to two equivalent Ca(1), one B(1), and one H(6) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca2CuB2(HO)12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.764
_cell_length_b   5.800
_cell_length_c   8.162
_cell_angle_alpha   97.158
_cell_angle_beta   109.551
_cell_angle_gamma   89.817
_symmetry_Int_Tables_number   1
_cell_volume   254.879
_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  0.778  0.505  0.764  1.0
  Ca  Ca1  1  0.222  0.495  0.236  1.0
  Cu  Cu2  1  0.000  0.000  0.000  1.0
  B  B3  1  0.246  0.287  0.591  1.0
  B  B4  1  0.754  0.713  0.409  1.0
  H  H5  1  0.471  0.002  0.612  1.0
  H  H6  1  0.041  0.052  0.371  1.0
  H  H7  1  0.435  0.069  0.095  1.0
  H  H8  1  0.201  0.228  0.823  1.0
  H  H9  1  0.707  0.293  0.043  1.0
  H  H10  1  0.806  0.364  0.381  1.0
  H  H11  1  0.194  0.636  0.619  1.0
  H  H12  1  0.293  0.707  0.957  1.0
  H  H13  1  0.799  0.772  0.177  1.0
  H  H14  1  0.565  0.931  0.905  1.0
  H  H15  1  0.959  0.948  0.629  1.0
  H  H16  1  0.529  0.998  0.388  1.0
  O  O17  1  0.482  0.169  0.647  1.0
  O  O18  1  0.092  0.244  0.701  1.0
  O  O19  1  0.094  0.219  0.404  1.0
  O  O20  1  0.309  0.177  0.042  1.0
  O  O21  1  0.860  0.304  0.017  1.0
  O  O22  1  0.672  0.467  0.390  1.0
  O  O23  1  0.328  0.533  0.610  1.0
  O  O24  1  0.140  0.696  0.983  1.0
  O  O25  1  0.691  0.823  0.958  1.0
  O  O26  1  0.906  0.781  0.596  1.0
  O  O27  1  0.908  0.756  0.299  1.0
  O  O28  1  0.518  0.831  0.353  1.0
[/CIF]
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The crystal structure described by Ca2CuB2(HO)12 crystallizes in the triclinic P-1 space group. Ca(1) is bonded in a 8-coordinate geometry to one O(1), one O(2), one O(3), one O(4), two equivalent O(5), and two equivalent O(6) atoms. Cu(1) is bonded in a square co-planar geometry to two equivalent O(4) and two equivalent O(5) atoms. B(1) is bonded in a tetrahedral geometry to one O(1), one O(2), one O(3), and one O(6) atom. There are six inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(1) atom. In the second H site, H(2) is bonded in a single-bond geometry to one O(3) 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 O(2) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one O(5) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one O(6) atom. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Ca(1), one B(1), and one H(1) atom. In the second O site, O(2) is bonded in a distorted water-like geometry to one Ca(1), one B(1), and one H(4) atom. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Ca(1), one B(1), and one H(2) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one Ca(1), one Cu(1), and one H(3) atom. In the fifth O site, O(5) is bonded in a distorted single-bond geometry to two equivalent Ca(1), one Cu(1), and one H(5) atom. In the sixth O site, O(6) is bonded in a distorted water-like geometry to two equivalent Ca(1), one B(1), and one H(6) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca2CuB2(HO)12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.764
_cell_length_b   5.800
_cell_length_c   8.162
_cell_angle_alpha   97.158
_cell_angle_beta   109.551
_cell_angle_gamma   89.817
_symmetry_Int_Tables_number   1
_cell_volume   254.879
_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  0.778  0.505  0.764  1.0
  Ca  Ca1  1  0.222  0.495  0.236  1.0
  Cu  Cu2  1  0.000  0.000  0.000  1.0
  B  B3  1  0.246  0.287  0.591  1.0
  B  B4  1  0.754  0.713  0.409  1.0
  H  H5  1  0.471  0.002  0.612  1.0
  H  H6  1  0.041  0.052  0.371  1.0
  H  H7  1  0.435  0.069  0.095  1.0
  H  H8  1  0.201  0.228  0.823  1.0
  H  H9  1  0.707  0.293  0.043  1.0
  H  H10  1  0.806  0.364  0.381  1.0
  H  H11  1  0.194  0.636  0.619  1.0
  H  H12  1  0.293  0.707  0.957  1.0
  H  H13  1  0.799  0.772  0.177  1.0
  H  H14  1  0.565  0.931  0.905  1.0
  H  H15  1  0.959  0.948  0.629  1.0
  H  H16  1  0.529  0.998  0.388  1.0
  O  O17  1  0.482  0.169  0.647  1.0
  O  O18  1  0.092  0.244  0.701  1.0
  O  O19  1  0.094  0.219  0.404  1.0
  O  O20  1  0.309  0.177  0.042  1.0
  O  O21  1  0.860  0.304  0.017  1.0
  O  O22  1  0.672  0.467  0.390  1.0
  O  O23  1  0.328  0.533  0.610  1.0
  O  O24  1  0.140  0.696  0.983  1.0
  O  O25  1  0.691  0.823  0.958  1.0
  O  O26  1  0.906  0.781  0.596  1.0
  O  O27  1  0.908  0.756  0.299  1.0
  O  O28  1  0.518  0.831  0.353  1.0
[/CIF]
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