The structure described by NiH8(CO5)2 crystallizes in the monoclinic P2_1/c space group. Ni(1) is bonded in an octahedral geometry to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms. C(1) is bonded in a trigonal planar geometry to one O(2), one O(4), and one O(5) atom. There are four inequivalent H sites. In the first H site, H(1) is bonded in a distorted bent 150 degrees geometry to one O(2) and one O(3) atom. In the second H site, H(2) is bonded in a linear geometry to one O(1) and one O(2) atom. In the third H site, H(3) is bonded in a distorted bent 150 degrees geometry to one O(1) and one O(5) atom. In the fourth H site, H(4) is bonded in a linear geometry to one O(3) and one O(5) atom. There are five inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal non-coplanar geometry to one Ni(1), one H(2), and one H(3) atom. In the second O site, O(2) is bonded in a trigonal non-coplanar geometry to one C(1), one H(1), and one H(2) atom. In the third O site, O(3) is bonded in a distorted trigonal non-coplanar geometry to one Ni(1), one H(1), and one H(4) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one Ni(1) and one C(1) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one C(1), one H(3), and one H(4) atom. is represented by the CIF card [CIF]
data_NiH8(CO5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.976
_cell_length_b   6.280
_cell_length_c   11.935
_cell_angle_alpha   66.307
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   410.154
_cell_formula_units_Z   2
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
  Ni  Ni0  1  0.000  0.000  0.000  1.0
  Ni  Ni1  1  0.500  0.000  0.500  1.0
  H  H2  1  0.689  0.786  0.984  1.0
  H  H3  1  0.683  0.283  0.929  1.0
  H  H4  1  0.913  0.421  0.882  1.0
  H  H5  1  0.855  0.829  0.860  1.0
  H  H6  1  0.413  0.579  0.618  1.0
  H  H7  1  0.183  0.717  0.571  1.0
  H  H8  1  0.355  0.171  0.640  1.0
  H  H9  1  0.189  0.214  0.516  1.0
  H  H10  1  0.811  0.786  0.484  1.0
  H  H11  1  0.645  0.829  0.360  1.0
  H  H12  1  0.817  0.283  0.429  1.0
  H  H13  1  0.587  0.421  0.382  1.0
  H  H14  1  0.145  0.171  0.140  1.0
  H  H15  1  0.087  0.579  0.118  1.0
  H  H16  1  0.317  0.717  0.071  1.0
  H  H17  1  0.311  0.214  0.016  1.0
  C  C18  1  0.345  0.254  0.824  1.0
  C  C19  1  0.845  0.746  0.676  1.0
  C  C20  1  0.155  0.254  0.324  1.0
  C  C21  1  0.655  0.746  0.176  1.0
  O  O22  1  0.848  0.286  0.954  1.0
  O  O23  1  0.432  0.323  0.902  1.0
  O  O24  1  0.787  0.905  0.914  1.0
  O  O25  1  0.168  0.119  0.850  1.0
  O  O26  1  0.925  0.689  0.784  1.0
  O  O27  1  0.425  0.311  0.716  1.0
  O  O28  1  0.668  0.881  0.650  1.0
  O  O29  1  0.932  0.677  0.598  1.0
  O  O30  1  0.348  0.714  0.546  1.0
  O  O31  1  0.287  0.095  0.586  1.0
  O  O32  1  0.713  0.905  0.414  1.0
  O  O33  1  0.652  0.286  0.454  1.0
  O  O34  1  0.068  0.323  0.402  1.0
  O  O35  1  0.332  0.119  0.350  1.0
  O  O36  1  0.575  0.689  0.284  1.0
  O  O37  1  0.075  0.311  0.216  1.0
  O  O38  1  0.832  0.881  0.150  1.0
  O  O39  1  0.213  0.095  0.086  1.0
  O  O40  1  0.568  0.677  0.098  1.0
  O  O41  1  0.152  0.714  0.046  1.0
[/CIF]
.
The structure described by NiH8(CO5)2 crystallizes in the monoclinic P2_1/c space group. Ni(1) is bonded in an octahedral geometry to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms. C(1) is bonded in a trigonal planar geometry to one O(2), one O(4), and one O(5) atom. There are four inequivalent H sites. In the first H site, H(1) is bonded in a distorted bent 150 degrees geometry to one O(2) and one O(3) atom. In the second H site, H(2) is bonded in a linear geometry to one O(1) and one O(2) atom. In the third H site, H(3) is bonded in a distorted bent 150 degrees geometry to one O(1) and one O(5) atom. In the fourth H site, H(4) is bonded in a linear geometry to one O(3) and one O(5) atom. There are five inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal non-coplanar geometry to one Ni(1), one H(2), and one H(3) atom. In the second O site, O(2) is bonded in a trigonal non-coplanar geometry to one C(1), one H(1), and one H(2) atom. In the third O site, O(3) is bonded in a distorted trigonal non-coplanar geometry to one Ni(1), one H(1), and one H(4) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one Ni(1) and one C(1) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one C(1), one H(3), and one H(4) atom. is represented by the CIF card [CIF]
data_NiH8(CO5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.976
_cell_length_b   6.280
_cell_length_c   11.935
_cell_angle_alpha   66.307
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   410.154
_cell_formula_units_Z   2
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
  Ni  Ni0  1  0.000  0.000  0.000  1.0
  Ni  Ni1  1  0.500  0.000  0.500  1.0
  H  H2  1  0.689  0.786  0.984  1.0
  H  H3  1  0.683  0.283  0.929  1.0
  H  H4  1  0.913  0.421  0.882  1.0
  H  H5  1  0.855  0.829  0.860  1.0
  H  H6  1  0.413  0.579  0.618  1.0
  H  H7  1  0.183  0.717  0.571  1.0
  H  H8  1  0.355  0.171  0.640  1.0
  H  H9  1  0.189  0.214  0.516  1.0
  H  H10  1  0.811  0.786  0.484  1.0
  H  H11  1  0.645  0.829  0.360  1.0
  H  H12  1  0.817  0.283  0.429  1.0
  H  H13  1  0.587  0.421  0.382  1.0
  H  H14  1  0.145  0.171  0.140  1.0
  H  H15  1  0.087  0.579  0.118  1.0
  H  H16  1  0.317  0.717  0.071  1.0
  H  H17  1  0.311  0.214  0.016  1.0
  C  C18  1  0.345  0.254  0.824  1.0
  C  C19  1  0.845  0.746  0.676  1.0
  C  C20  1  0.155  0.254  0.324  1.0
  C  C21  1  0.655  0.746  0.176  1.0
  O  O22  1  0.848  0.286  0.954  1.0
  O  O23  1  0.432  0.323  0.902  1.0
  O  O24  1  0.787  0.905  0.914  1.0
  O  O25  1  0.168  0.119  0.850  1.0
  O  O26  1  0.925  0.689  0.784  1.0
  O  O27  1  0.425  0.311  0.716  1.0
  O  O28  1  0.668  0.881  0.650  1.0
  O  O29  1  0.932  0.677  0.598  1.0
  O  O30  1  0.348  0.714  0.546  1.0
  O  O31  1  0.287  0.095  0.586  1.0
  O  O32  1  0.713  0.905  0.414  1.0
  O  O33  1  0.652  0.286  0.454  1.0
  O  O34  1  0.068  0.323  0.402  1.0
  O  O35  1  0.332  0.119  0.350  1.0
  O  O36  1  0.575  0.689  0.284  1.0
  O  O37  1  0.075  0.311  0.216  1.0
  O  O38  1  0.832  0.881  0.150  1.0
  O  O39  1  0.213  0.095  0.086  1.0
  O  O40  1  0.568  0.677  0.098  1.0
  O  O41  1  0.152  0.714  0.046  1.0
[/CIF]
.