The material structure described by Cu5H4(O4Cl)2(H2O)2 crystallizes in the triclinic P-1 space group. The structure consists of two water molecules inside a Cu5H4(O4Cl)2 framework. In the Cu5H4(O4Cl)2 framework, there are four inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a distorted square co-planar geometry to one O(1), one O(2), two equivalent O(3), and one Cl(1) atom. In the second Cu site, Cu(2) is bonded in a 6-coordinate geometry to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms. In the third Cu site, Cu(3) is bonded in a distorted square co-planar geometry to two equivalent O(1), two equivalent O(4), and two equivalent Cl(1) atoms. In the fourth Cu site, Cu(4) is bonded in a distorted square co-planar geometry to two equivalent O(2), two equivalent O(4), and two equivalent Cl(1) atoms. There are two inequivalent H sites. In the first H site, H(1) is bonded in a distorted single-bond geometry to one O(1) and one Cl(1) atom. In the second H site, H(2) is bonded in a distorted single-bond geometry to one O(2) and one Cl(1) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Cu(1), one Cu(2), one Cu(3), and one H(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Cu(1), one Cu(2), one Cu(4), and one H(2) atom. In the third O site, O(3) is bonded in a distorted water-like geometry to two equivalent Cu(1) atoms. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Cu(2), one Cu(3), and one Cu(4) atom. Cl(1) is bonded in a 5-coordinate geometry to one Cu(1), one Cu(3), one Cu(4), one H(1), and one H(2) atom. is represented by the CIF card [CIF]
data_Cu5H8(ClO5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.931
_cell_length_b   5.959
_cell_length_c   8.939
_cell_angle_alpha   95.534
_cell_angle_beta   108.007
_cell_angle_gamma   112.022
_symmetry_Int_Tables_number   1
_cell_volume   270.301
_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
  Cu  Cu0  1  0.636  0.029  0.666  1.0
  Cu  Cu1  1  0.364  0.971  0.334  1.0
  Cu  Cu2  1  0.000  0.000  0.000  1.0
  Cu  Cu3  1  0.000  0.500  0.000  1.0
  Cu  Cu4  1  0.500  0.000  0.000  1.0
  H  H5  1  0.127  0.290  0.795  1.0
  H  H6  1  0.502  0.670  0.801  1.0
  H  H7  1  0.873  0.710  0.205  1.0
  H  H8  1  0.498  0.330  0.199  1.0
  H  H9  1  0.014  0.296  0.301  1.0
  H  H10  1  0.986  0.704  0.699  1.0
  H  H11  1  0.789  0.484  0.546  1.0
  H  H12  1  0.211  0.516  0.454  1.0
  Cl  Cl13  1  0.474  0.337  0.800  1.0
  Cl  Cl14  1  0.526  0.663  0.200  1.0
  O  O15  1  0.975  0.241  0.832  1.0
  O  O16  1  0.585  0.859  0.834  1.0
  O  O17  1  0.025  0.759  0.168  1.0
  O  O18  1  0.415  0.141  0.166  1.0
  O  O19  1  0.681  0.159  0.496  1.0
  O  O20  1  0.319  0.841  0.504  1.0
  O  O21  1  0.868  0.213  0.086  1.0
  O  O22  1  0.132  0.787  0.914  1.0
  O  O23  1  0.133  0.331  0.415  1.0
  O  O24  1  0.867  0.669  0.585  1.0
[/CIF]
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The material structure described by Cu5H4(O4Cl)2(H2O)2 crystallizes in the triclinic P-1 space group. The structure consists of two water molecules inside a Cu5H4(O4Cl)2 framework. In the Cu5H4(O4Cl)2 framework, there are four inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a distorted square co-planar geometry to one O(1), one O(2), two equivalent O(3), and one Cl(1) atom. In the second Cu site, Cu(2) is bonded in a 6-coordinate geometry to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms. In the third Cu site, Cu(3) is bonded in a distorted square co-planar geometry to two equivalent O(1), two equivalent O(4), and two equivalent Cl(1) atoms. In the fourth Cu site, Cu(4) is bonded in a distorted square co-planar geometry to two equivalent O(2), two equivalent O(4), and two equivalent Cl(1) atoms. There are two inequivalent H sites. In the first H site, H(1) is bonded in a distorted single-bond geometry to one O(1) and one Cl(1) atom. In the second H site, H(2) is bonded in a distorted single-bond geometry to one O(2) and one Cl(1) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Cu(1), one Cu(2), one Cu(3), and one H(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Cu(1), one Cu(2), one Cu(4), and one H(2) atom. In the third O site, O(3) is bonded in a distorted water-like geometry to two equivalent Cu(1) atoms. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Cu(2), one Cu(3), and one Cu(4) atom. Cl(1) is bonded in a 5-coordinate geometry to one Cu(1), one Cu(3), one Cu(4), one H(1), and one H(2) atom. is represented by the CIF card [CIF]
data_Cu5H8(ClO5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.931
_cell_length_b   5.959
_cell_length_c   8.939
_cell_angle_alpha   95.534
_cell_angle_beta   108.007
_cell_angle_gamma   112.022
_symmetry_Int_Tables_number   1
_cell_volume   270.301
_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
  Cu  Cu0  1  0.636  0.029  0.666  1.0
  Cu  Cu1  1  0.364  0.971  0.334  1.0
  Cu  Cu2  1  0.000  0.000  0.000  1.0
  Cu  Cu3  1  0.000  0.500  0.000  1.0
  Cu  Cu4  1  0.500  0.000  0.000  1.0
  H  H5  1  0.127  0.290  0.795  1.0
  H  H6  1  0.502  0.670  0.801  1.0
  H  H7  1  0.873  0.710  0.205  1.0
  H  H8  1  0.498  0.330  0.199  1.0
  H  H9  1  0.014  0.296  0.301  1.0
  H  H10  1  0.986  0.704  0.699  1.0
  H  H11  1  0.789  0.484  0.546  1.0
  H  H12  1  0.211  0.516  0.454  1.0
  Cl  Cl13  1  0.474  0.337  0.800  1.0
  Cl  Cl14  1  0.526  0.663  0.200  1.0
  O  O15  1  0.975  0.241  0.832  1.0
  O  O16  1  0.585  0.859  0.834  1.0
  O  O17  1  0.025  0.759  0.168  1.0
  O  O18  1  0.415  0.141  0.166  1.0
  O  O19  1  0.681  0.159  0.496  1.0
  O  O20  1  0.319  0.841  0.504  1.0
  O  O21  1  0.868  0.213  0.086  1.0
  O  O22  1  0.132  0.787  0.914  1.0
  O  O23  1  0.133  0.331  0.415  1.0
  O  O24  1  0.867  0.669  0.585  1.0
[/CIF]
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