The compound described by NdCH3SO7 crystallizes in the tetragonal P4_1 space group. Nd(1) is bonded in a 9-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(7), two equivalent O(5), and two equivalent O(6) atoms. C(1) is bonded in a trigonal planar geometry to one H(1), one O(5), and one O(6) atom. There are three inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(1) atom. In the second H site, H(2) is bonded in a single-bond geometry to one O(7) atom. In the third H site, H(3) is bonded in a single-bond geometry to one O(7) atom. S(1) is bonded in a tetrahedral geometry to one O(1), one O(2), one O(3), and one O(4) atom. There are seven inequivalent O sites. In the first O site, O(3) is bonded in a distorted bent 150 degrees geometry to one Nd(1) and one S(1) atom. In the second O site, O(4) is bonded in a distorted bent 150 degrees geometry to one Nd(1) and one S(1) atom. In the third O site, O(5) is bonded in a distorted single-bond geometry to two equivalent Nd(1) and one C(1) atom. In the fourth O site, O(6) is bonded in a distorted single-bond geometry to two equivalent Nd(1) and one C(1) atom. In the fifth O site, O(7) is bonded in a distorted water-like geometry to one Nd(1), one H(2), and one H(3) atom. In the sixth O site, O(1) is bonded in a 2-coordinate geometry to one Nd(1) and one S(1) atom. In the seventh O site, O(2) is bonded in a bent 150 degrees geometry to one Nd(1) and one S(1) atom. is represented by the CIF card [CIF]
data_NdH3CSO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.051
_cell_length_b   7.051
_cell_length_c   11.935
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   593.411
_cell_formula_units_Z   4
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
  Nd  Nd0  1  0.871  0.613  0.722  1.0
  Nd  Nd1  1  0.129  0.387  0.222  1.0
  Nd  Nd2  1  0.613  0.129  0.472  1.0
  Nd  Nd3  1  0.387  0.871  0.972  1.0
  H  H4  1  0.362  0.524  0.686  1.0
  H  H5  1  0.638  0.476  0.186  1.0
  H  H6  1  0.524  0.638  0.436  1.0
  H  H7  1  0.476  0.362  0.936  1.0
  H  H8  1  0.041  0.884  0.545  1.0
  H  H9  1  0.959  0.116  0.045  1.0
  H  H10  1  0.884  0.959  0.295  1.0
  H  H11  1  0.116  0.041  0.795  1.0
  H  H12  1  0.105  0.676  0.508  1.0
  H  H13  1  0.895  0.324  0.008  1.0
  H  H14  1  0.676  0.895  0.258  1.0
  H  H15  1  0.324  0.105  0.758  1.0
  C  C16  1  0.367  0.615  0.761  1.0
  C  C17  1  0.633  0.385  0.261  1.0
  C  C18  1  0.615  0.633  0.511  1.0
  C  C19  1  0.385  0.367  0.011  1.0
  S  S20  1  0.730  0.111  0.776  1.0
  S  S21  1  0.270  0.889  0.276  1.0
  S  S22  1  0.111  0.270  0.526  1.0
  S  S23  1  0.889  0.730  0.026  1.0
  O  O24  1  0.877  0.960  0.759  1.0
  O  O25  1  0.123  0.040  0.259  1.0
  O  O26  1  0.960  0.123  0.509  1.0
  O  O27  1  0.040  0.877  0.009  1.0
  O  O28  1  0.612  0.065  0.874  1.0
  O  O29  1  0.388  0.935  0.374  1.0
  O  O30  1  0.065  0.388  0.624  1.0
  O  O31  1  0.935  0.612  0.124  1.0
  O  O32  1  0.607  0.127  0.676  1.0
  O  O33  1  0.393  0.873  0.176  1.0
  O  O34  1  0.127  0.393  0.426  1.0
  O  O35  1  0.873  0.607  0.926  1.0
  O  O36  1  0.826  0.294  0.799  1.0
  O  O37  1  0.174  0.706  0.299  1.0
  O  O38  1  0.294  0.174  0.549  1.0
  O  O39  1  0.706  0.826  0.049  1.0
  O  O40  1  0.211  0.662  0.807  1.0
  O  O41  1  0.789  0.338  0.307  1.0
  O  O42  1  0.662  0.789  0.557  1.0
  O  O43  1  0.338  0.211  0.057  1.0
  O  O44  1  0.527  0.667  0.801  1.0
  O  O45  1  0.473  0.333  0.301  1.0
  O  O46  1  0.667  0.473  0.551  1.0
  O  O47  1  0.333  0.527  0.051  1.0
  O  O48  1  0.070  0.756  0.572  1.0
  O  O49  1  0.930  0.244  0.072  1.0
  O  O50  1  0.756  0.930  0.322  1.0
  O  O51  1  0.244  0.070  0.822  1.0
[/CIF]
.
The compound described by NdCH3SO7 crystallizes in the tetragonal P4_1 space group. Nd(1) is bonded in a 9-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(7), two equivalent O(5), and two equivalent O(6) atoms. C(1) is bonded in a trigonal planar geometry to one H(1), one O(5), and one O(6) atom. There are three inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(1) atom. In the second H site, H(2) is bonded in a single-bond geometry to one O(7) atom. In the third H site, H(3) is bonded in a single-bond geometry to one O(7) atom. S(1) is bonded in a tetrahedral geometry to one O(1), one O(2), one O(3), and one O(4) atom. There are seven inequivalent O sites. In the first O site, O(3) is bonded in a distorted bent 150 degrees geometry to one Nd(1) and one S(1) atom. In the second O site, O(4) is bonded in a distorted bent 150 degrees geometry to one Nd(1) and one S(1) atom. In the third O site, O(5) is bonded in a distorted single-bond geometry to two equivalent Nd(1) and one C(1) atom. In the fourth O site, O(6) is bonded in a distorted single-bond geometry to two equivalent Nd(1) and one C(1) atom. In the fifth O site, O(7) is bonded in a distorted water-like geometry to one Nd(1), one H(2), and one H(3) atom. In the sixth O site, O(1) is bonded in a 2-coordinate geometry to one Nd(1) and one S(1) atom. In the seventh O site, O(2) is bonded in a bent 150 degrees geometry to one Nd(1) and one S(1) atom. is represented by the CIF card [CIF]
data_NdH3CSO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.051
_cell_length_b   7.051
_cell_length_c   11.935
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   593.411
_cell_formula_units_Z   4
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
  Nd  Nd0  1  0.871  0.613  0.722  1.0
  Nd  Nd1  1  0.129  0.387  0.222  1.0
  Nd  Nd2  1  0.613  0.129  0.472  1.0
  Nd  Nd3  1  0.387  0.871  0.972  1.0
  H  H4  1  0.362  0.524  0.686  1.0
  H  H5  1  0.638  0.476  0.186  1.0
  H  H6  1  0.524  0.638  0.436  1.0
  H  H7  1  0.476  0.362  0.936  1.0
  H  H8  1  0.041  0.884  0.545  1.0
  H  H9  1  0.959  0.116  0.045  1.0
  H  H10  1  0.884  0.959  0.295  1.0
  H  H11  1  0.116  0.041  0.795  1.0
  H  H12  1  0.105  0.676  0.508  1.0
  H  H13  1  0.895  0.324  0.008  1.0
  H  H14  1  0.676  0.895  0.258  1.0
  H  H15  1  0.324  0.105  0.758  1.0
  C  C16  1  0.367  0.615  0.761  1.0
  C  C17  1  0.633  0.385  0.261  1.0
  C  C18  1  0.615  0.633  0.511  1.0
  C  C19  1  0.385  0.367  0.011  1.0
  S  S20  1  0.730  0.111  0.776  1.0
  S  S21  1  0.270  0.889  0.276  1.0
  S  S22  1  0.111  0.270  0.526  1.0
  S  S23  1  0.889  0.730  0.026  1.0
  O  O24  1  0.877  0.960  0.759  1.0
  O  O25  1  0.123  0.040  0.259  1.0
  O  O26  1  0.960  0.123  0.509  1.0
  O  O27  1  0.040  0.877  0.009  1.0
  O  O28  1  0.612  0.065  0.874  1.0
  O  O29  1  0.388  0.935  0.374  1.0
  O  O30  1  0.065  0.388  0.624  1.0
  O  O31  1  0.935  0.612  0.124  1.0
  O  O32  1  0.607  0.127  0.676  1.0
  O  O33  1  0.393  0.873  0.176  1.0
  O  O34  1  0.127  0.393  0.426  1.0
  O  O35  1  0.873  0.607  0.926  1.0
  O  O36  1  0.826  0.294  0.799  1.0
  O  O37  1  0.174  0.706  0.299  1.0
  O  O38  1  0.294  0.174  0.549  1.0
  O  O39  1  0.706  0.826  0.049  1.0
  O  O40  1  0.211  0.662  0.807  1.0
  O  O41  1  0.789  0.338  0.307  1.0
  O  O42  1  0.662  0.789  0.557  1.0
  O  O43  1  0.338  0.211  0.057  1.0
  O  O44  1  0.527  0.667  0.801  1.0
  O  O45  1  0.473  0.333  0.301  1.0
  O  O46  1  0.667  0.473  0.551  1.0
  O  O47  1  0.333  0.527  0.051  1.0
  O  O48  1  0.070  0.756  0.572  1.0
  O  O49  1  0.930  0.244  0.072  1.0
  O  O50  1  0.756  0.930  0.322  1.0
  O  O51  1  0.244  0.070  0.822  1.0
[/CIF]
.