The material described by PrCH3SO7 crystallizes in the tetragonal P4_1 space group. Pr(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 Pr(1) and one S(1) atom. In the second O site, O(4) is bonded in a distorted bent 150 degrees geometry to one Pr(1) and one S(1) atom. In the third O site, O(5) is bonded in a distorted single-bond geometry to two equivalent Pr(1) and one C(1) atom. In the fourth O site, O(6) is bonded in a distorted single-bond geometry to two equivalent Pr(1) and one C(1) atom. In the fifth O site, O(7) is bonded in a water-like geometry to one Pr(1), one H(2), and one H(3) atom. In the sixth O site, O(1) is bonded in a distorted bent 150 degrees geometry to one Pr(1) and one S(1) atom. In the seventh O site, O(2) is bonded in a 1-coordinate geometry to one Pr(1) and one S(1) atom. is represented by the CIF card [CIF]
data_PrH3CSO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.060
_cell_length_b   7.060
_cell_length_c   11.981
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   597.074
_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
  Pr  Pr0  1  0.114  0.631  0.907  1.0
  Pr  Pr1  1  0.886  0.369  0.407  1.0
  Pr  Pr2  1  0.631  0.886  0.657  1.0
  Pr  Pr3  1  0.369  0.114  0.157  1.0
  H  H4  1  0.032  0.140  0.866  1.0
  H  H5  1  0.968  0.860  0.366  1.0
  H  H6  1  0.140  0.968  0.616  1.0
  H  H7  1  0.860  0.032  0.116  1.0
  H  H8  1  0.175  0.400  0.688  1.0
  H  H9  1  0.825  0.600  0.188  1.0
  H  H10  1  0.400  0.825  0.438  1.0
  H  H11  1  0.600  0.175  0.938  1.0
  H  H12  1  0.383  0.459  0.725  1.0
  H  H13  1  0.617  0.541  0.225  1.0
  H  H14  1  0.459  0.617  0.475  1.0
  H  H15  1  0.541  0.383  0.975  1.0
  C  C16  1  0.114  0.136  0.945  1.0
  C  C17  1  0.886  0.864  0.445  1.0
  C  C18  1  0.136  0.886  0.695  1.0
  C  C19  1  0.864  0.114  0.195  1.0
  S  S20  1  0.765  0.387  0.713  1.0
  S  S21  1  0.235  0.613  0.213  1.0
  S  S22  1  0.387  0.235  0.463  1.0
  S  S23  1  0.613  0.765  0.963  1.0
  O  O24  1  0.888  0.367  0.613  1.0
  O  O25  1  0.112  0.633  0.113  1.0
  O  O26  1  0.367  0.112  0.363  1.0
  O  O27  1  0.633  0.888  0.863  1.0
  O  O28  1  0.618  0.538  0.693  1.0
  O  O29  1  0.382  0.462  0.193  1.0
  O  O30  1  0.538  0.382  0.443  1.0
  O  O31  1  0.462  0.618  0.943  1.0
  O  O32  1  0.883  0.441  0.810  1.0
  O  O33  1  0.117  0.559  0.310  1.0
  O  O34  1  0.441  0.117  0.560  1.0
  O  O35  1  0.559  0.883  0.060  1.0
  O  O36  1  0.670  0.206  0.739  1.0
  O  O37  1  0.330  0.794  0.239  1.0
  O  O38  1  0.206  0.330  0.489  1.0
  O  O39  1  0.794  0.670  0.989  1.0
  O  O40  1  0.156  0.291  0.992  1.0
  O  O41  1  0.844  0.709  0.492  1.0
  O  O42  1  0.291  0.844  0.742  1.0
  O  O43  1  0.709  0.156  0.242  1.0
  O  O44  1  0.161  0.975  0.985  1.0
  O  O45  1  0.839  0.025  0.485  1.0
  O  O46  1  0.975  0.839  0.735  1.0
  O  O47  1  0.025  0.161  0.235  1.0
  O  O48  1  0.254  0.432  0.753  1.0
  O  O49  1  0.746  0.568  0.253  1.0
  O  O50  1  0.432  0.746  0.503  1.0
  O  O51  1  0.568  0.254  0.003  1.0
[/CIF]
.
The material described by PrCH3SO7 crystallizes in the tetragonal P4_1 space group. Pr(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 Pr(1) and one S(1) atom. In the second O site, O(4) is bonded in a distorted bent 150 degrees geometry to one Pr(1) and one S(1) atom. In the third O site, O(5) is bonded in a distorted single-bond geometry to two equivalent Pr(1) and one C(1) atom. In the fourth O site, O(6) is bonded in a distorted single-bond geometry to two equivalent Pr(1) and one C(1) atom. In the fifth O site, O(7) is bonded in a water-like geometry to one Pr(1), one H(2), and one H(3) atom. In the sixth O site, O(1) is bonded in a distorted bent 150 degrees geometry to one Pr(1) and one S(1) atom. In the seventh O site, O(2) is bonded in a 1-coordinate geometry to one Pr(1) and one S(1) atom. is represented by the CIF card [CIF]
data_PrH3CSO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.060
_cell_length_b   7.060
_cell_length_c   11.981
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   597.074
_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
  Pr  Pr0  1  0.114  0.631  0.907  1.0
  Pr  Pr1  1  0.886  0.369  0.407  1.0
  Pr  Pr2  1  0.631  0.886  0.657  1.0
  Pr  Pr3  1  0.369  0.114  0.157  1.0
  H  H4  1  0.032  0.140  0.866  1.0
  H  H5  1  0.968  0.860  0.366  1.0
  H  H6  1  0.140  0.968  0.616  1.0
  H  H7  1  0.860  0.032  0.116  1.0
  H  H8  1  0.175  0.400  0.688  1.0
  H  H9  1  0.825  0.600  0.188  1.0
  H  H10  1  0.400  0.825  0.438  1.0
  H  H11  1  0.600  0.175  0.938  1.0
  H  H12  1  0.383  0.459  0.725  1.0
  H  H13  1  0.617  0.541  0.225  1.0
  H  H14  1  0.459  0.617  0.475  1.0
  H  H15  1  0.541  0.383  0.975  1.0
  C  C16  1  0.114  0.136  0.945  1.0
  C  C17  1  0.886  0.864  0.445  1.0
  C  C18  1  0.136  0.886  0.695  1.0
  C  C19  1  0.864  0.114  0.195  1.0
  S  S20  1  0.765  0.387  0.713  1.0
  S  S21  1  0.235  0.613  0.213  1.0
  S  S22  1  0.387  0.235  0.463  1.0
  S  S23  1  0.613  0.765  0.963  1.0
  O  O24  1  0.888  0.367  0.613  1.0
  O  O25  1  0.112  0.633  0.113  1.0
  O  O26  1  0.367  0.112  0.363  1.0
  O  O27  1  0.633  0.888  0.863  1.0
  O  O28  1  0.618  0.538  0.693  1.0
  O  O29  1  0.382  0.462  0.193  1.0
  O  O30  1  0.538  0.382  0.443  1.0
  O  O31  1  0.462  0.618  0.943  1.0
  O  O32  1  0.883  0.441  0.810  1.0
  O  O33  1  0.117  0.559  0.310  1.0
  O  O34  1  0.441  0.117  0.560  1.0
  O  O35  1  0.559  0.883  0.060  1.0
  O  O36  1  0.670  0.206  0.739  1.0
  O  O37  1  0.330  0.794  0.239  1.0
  O  O38  1  0.206  0.330  0.489  1.0
  O  O39  1  0.794  0.670  0.989  1.0
  O  O40  1  0.156  0.291  0.992  1.0
  O  O41  1  0.844  0.709  0.492  1.0
  O  O42  1  0.291  0.844  0.742  1.0
  O  O43  1  0.709  0.156  0.242  1.0
  O  O44  1  0.161  0.975  0.985  1.0
  O  O45  1  0.839  0.025  0.485  1.0
  O  O46  1  0.975  0.839  0.735  1.0
  O  O47  1  0.025  0.161  0.235  1.0
  O  O48  1  0.254  0.432  0.753  1.0
  O  O49  1  0.746  0.568  0.253  1.0
  O  O50  1  0.432  0.746  0.503  1.0
  O  O51  1  0.568  0.254  0.003  1.0
[/CIF]
.