The material described by Ni3H4SO3H2 crystallizes in the triclinic P1 space group. The structure consists of one 1333-74-0 molecule inside a Ni3H4SO3 framework. In the Ni3H4SO3 framework, there are three inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a distorted trigonal non-coplanar geometry to one H(2), one S(1), and one O(3) atom. In the second Ni site, Ni(2) is bonded in a distorted tetrahedral geometry to one H(2), one S(1), one O(1), and one O(2) atom. In the third Ni site, Ni(3) is bonded in a distorted T-shaped geometry to one H(1), one S(1), one O(1), and one O(2) atom. There are four inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one Ni(3) atom. In the second H site, H(2) is bonded in a bent 120 degrees geometry to one Ni(1) and one Ni(2) atom. In the third H site, H(4) is bonded in a single-bond geometry to one O(3) atom. In the fourth H site, H(6) is bonded in a distorted single-bond geometry to one O(2) and one O(3) atom. S(1) is bonded in a 4-coordinate geometry to one Ni(1), one Ni(2), one Ni(3), and one O(1) atom. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal non-coplanar geometry to one Ni(2), one Ni(3), and one S(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Ni(2), one Ni(3), and one H(6) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Ni(1), one H(4), and one H(6) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ni3H6SO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.098
_cell_length_b   6.365
_cell_length_c   7.521
_cell_angle_alpha   102.121
_cell_angle_beta   89.000
_cell_angle_gamma   132.288
_symmetry_Int_Tables_number   1
_cell_volume   208.011
_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
  Ni  Ni0  1  0.917  0.973  0.412  1.0
  Ni  Ni1  1  0.398  0.475  0.128  1.0
  Ni  Ni2  1  0.941  0.552  0.961  1.0
  H  H3  1  0.701  0.320  0.805  1.0
  H  H4  1  0.559  0.693  0.335  1.0
  H  H5  1  0.550  0.895  0.825  1.0
  H  H6  1  0.890  0.866  0.709  1.0
  H  H7  1  0.437  0.765  0.744  1.0
  H  H8  1  0.049  0.257  0.830  1.0
  S  S9  1  0.135  0.017  0.158  1.0
  O  O10  1  0.825  0.753  0.990  1.0
  O  O11  1  0.098  0.397  0.953  1.0
  O  O12  1  0.009  0.036  0.659  1.0
[/CIF]
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The material described by Ni3H4SO3H2 crystallizes in the triclinic P1 space group. The structure consists of one 1333-74-0 molecule inside a Ni3H4SO3 framework. In the Ni3H4SO3 framework, there are three inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a distorted trigonal non-coplanar geometry to one H(2), one S(1), and one O(3) atom. In the second Ni site, Ni(2) is bonded in a distorted tetrahedral geometry to one H(2), one S(1), one O(1), and one O(2) atom. In the third Ni site, Ni(3) is bonded in a distorted T-shaped geometry to one H(1), one S(1), one O(1), and one O(2) atom. There are four inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one Ni(3) atom. In the second H site, H(2) is bonded in a bent 120 degrees geometry to one Ni(1) and one Ni(2) atom. In the third H site, H(4) is bonded in a single-bond geometry to one O(3) atom. In the fourth H site, H(6) is bonded in a distorted single-bond geometry to one O(2) and one O(3) atom. S(1) is bonded in a 4-coordinate geometry to one Ni(1), one Ni(2), one Ni(3), and one O(1) atom. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal non-coplanar geometry to one Ni(2), one Ni(3), and one S(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Ni(2), one Ni(3), and one H(6) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Ni(1), one H(4), and one H(6) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ni3H6SO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.098
_cell_length_b   6.365
_cell_length_c   7.521
_cell_angle_alpha   102.121
_cell_angle_beta   89.000
_cell_angle_gamma   132.288
_symmetry_Int_Tables_number   1
_cell_volume   208.011
_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
  Ni  Ni0  1  0.917  0.973  0.412  1.0
  Ni  Ni1  1  0.398  0.475  0.128  1.0
  Ni  Ni2  1  0.941  0.552  0.961  1.0
  H  H3  1  0.701  0.320  0.805  1.0
  H  H4  1  0.559  0.693  0.335  1.0
  H  H5  1  0.550  0.895  0.825  1.0
  H  H6  1  0.890  0.866  0.709  1.0
  H  H7  1  0.437  0.765  0.744  1.0
  H  H8  1  0.049  0.257  0.830  1.0
  S  S9  1  0.135  0.017  0.158  1.0
  O  O10  1  0.825  0.753  0.990  1.0
  O  O11  1  0.098  0.397  0.953  1.0
  O  O12  1  0.009  0.036  0.659  1.0
[/CIF]
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