The compound described by Ba2Cu(CO4)2(CO2)4 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of four carbon dioxide molecules and one Ba2Cu(CO4)2 cluster. In the Ba2Cu(CO4)2 cluster, Ba(1) is bonded in a 2-coordinate geometry to one O(5) and one O(7) atom. Cu(1) is bonded in a linear geometry to two equivalent O(7) atoms. C(3) is bonded in a trigonal planar geometry to one O(5), one O(6), and one O(8) atom. There are four inequivalent O sites. In the first O site, O(5) is bonded in a distorted single-bond geometry to one Ba(1) and one C(3) atom. In the second O site, O(6) is bonded in a single-bond geometry to one C(3) atom. In the third O site, O(7) is bonded in a bent 120 degrees geometry to one Ba(1) and one Cu(1) atom. In the fourth O site, O(8) is bonded in a distorted single-bond geometry to one C(3) atom. is represented by the CIF file [CIF]
data_Ba2Cu(C3O8)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.776
_cell_length_b   7.799
_cell_length_c   9.835
_cell_angle_alpha   70.131
_cell_angle_beta   82.353
_cell_angle_gamma   83.344
_symmetry_Int_Tables_number   1
_cell_volume   483.044
_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
  Ba  Ba0  1  0.263  0.501  0.348  1.0
  Ba  Ba1  1  0.737  0.499  0.652  1.0
  Cu  Cu2  1  0.500  0.500  0.000  1.0
  C  C3  1  0.121  0.909  0.390  1.0
  C  C4  1  0.879  0.091  0.610  1.0
  C  C5  1  0.204  0.887  0.890  1.0
  C  C6  1  0.796  0.113  0.110  1.0
  C  C7  1  0.699  0.638  0.306  1.0
  C  C8  1  0.301  0.362  0.694  1.0
  O  O9  1  0.212  0.999  0.286  1.0
  O  O10  1  0.788  0.001  0.714  1.0
  O  O11  1  0.032  0.813  0.495  1.0
  O  O12  1  0.968  0.187  0.505  1.0
  O  O13  1  0.203  0.821  0.016  1.0
  O  O14  1  0.797  0.179  0.984  1.0
  O  O15  1  0.204  0.953  0.763  1.0
  O  O16  1  0.796  0.047  0.237  1.0
  O  O17  1  0.878  0.586  0.344  1.0
  O  O18  1  0.122  0.414  0.656  1.0
  O  O19  1  0.653  0.641  0.183  1.0
  O  O20  1  0.347  0.359  0.817  1.0
  O  O21  1  0.644  0.628  0.854  1.0
  O  O22  1  0.356  0.372  0.146  1.0
  O  O23  1  0.561  0.679  0.398  1.0
  O  O24  1  0.439  0.321  0.602  1.0
[/CIF]
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The compound described by Ba2Cu(CO4)2(CO2)4 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of four carbon dioxide molecules and one Ba2Cu(CO4)2 cluster. In the Ba2Cu(CO4)2 cluster, Ba(1) is bonded in a 2-coordinate geometry to one O(5) and one O(7) atom. Cu(1) is bonded in a linear geometry to two equivalent O(7) atoms. C(3) is bonded in a trigonal planar geometry to one O(5), one O(6), and one O(8) atom. There are four inequivalent O sites. In the first O site, O(5) is bonded in a distorted single-bond geometry to one Ba(1) and one C(3) atom. In the second O site, O(6) is bonded in a single-bond geometry to one C(3) atom. In the third O site, O(7) is bonded in a bent 120 degrees geometry to one Ba(1) and one Cu(1) atom. In the fourth O site, O(8) is bonded in a distorted single-bond geometry to one C(3) atom. is represented by the CIF file [CIF]
data_Ba2Cu(C3O8)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.776
_cell_length_b   7.799
_cell_length_c   9.835
_cell_angle_alpha   70.131
_cell_angle_beta   82.353
_cell_angle_gamma   83.344
_symmetry_Int_Tables_number   1
_cell_volume   483.044
_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
  Ba  Ba0  1  0.263  0.501  0.348  1.0
  Ba  Ba1  1  0.737  0.499  0.652  1.0
  Cu  Cu2  1  0.500  0.500  0.000  1.0
  C  C3  1  0.121  0.909  0.390  1.0
  C  C4  1  0.879  0.091  0.610  1.0
  C  C5  1  0.204  0.887  0.890  1.0
  C  C6  1  0.796  0.113  0.110  1.0
  C  C7  1  0.699  0.638  0.306  1.0
  C  C8  1  0.301  0.362  0.694  1.0
  O  O9  1  0.212  0.999  0.286  1.0
  O  O10  1  0.788  0.001  0.714  1.0
  O  O11  1  0.032  0.813  0.495  1.0
  O  O12  1  0.968  0.187  0.505  1.0
  O  O13  1  0.203  0.821  0.016  1.0
  O  O14  1  0.797  0.179  0.984  1.0
  O  O15  1  0.204  0.953  0.763  1.0
  O  O16  1  0.796  0.047  0.237  1.0
  O  O17  1  0.878  0.586  0.344  1.0
  O  O18  1  0.122  0.414  0.656  1.0
  O  O19  1  0.653  0.641  0.183  1.0
  O  O20  1  0.347  0.359  0.817  1.0
  O  O21  1  0.644  0.628  0.854  1.0
  O  O22  1  0.356  0.372  0.146  1.0
  O  O23  1  0.561  0.679  0.398  1.0
  O  O24  1  0.439  0.321  0.602  1.0
[/CIF]
.