The material described by TbC5H9(NO4)2 crystallizes in the monoclinic C2 space group. Tb(1) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms. There are three inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one N(1), one H(3), and one O(1) atom. In the second C site, C(2) is bonded in a trigonal planar geometry to one H(4), one O(2), and one O(4) atom. In the third C site, C(3) is bonded in a trigonal planar geometry to one H(5) and two equivalent O(3) atoms. N(1) is bonded in a trigonal planar geometry to one C(1), one H(1), and one H(2) atom. There are five inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one N(1) atom. In the second H site, H(2) is bonded in a single-bond geometry to one N(1) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(1) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(2) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(3) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Tb(1) and one C(1) atom. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to one Tb(1) and one C(2) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Tb(1) and one C(3) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one Tb(1) and one C(2) atom. is represented by the CIF card [CIF]
data_TbH9C5(NO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.738
_cell_length_b   6.738
_cell_length_c   6.680
_cell_angle_alpha   75.437
_cell_angle_beta   75.437
_cell_angle_gamma   65.708
_symmetry_Int_Tables_number   1
_cell_volume   263.791
_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
  Tb  Tb0  1  0.516  0.484  0.000  1.0
  H  H1  1  0.159  0.283  0.421  1.0
  H  H2  1  0.717  0.841  0.579  1.0
  H  H3  1  0.250  0.001  0.540  1.0
  H  H4  1  0.999  0.750  0.460  1.0
  H  H5  1  0.979  0.046  0.818  1.0
  H  H6  1  0.954  0.021  0.182  1.0
  H  H7  1  0.346  0.029  0.120  1.0
  H  H8  1  0.971  0.654  0.880  1.0
  H  H9  1  0.597  0.403  0.500  1.0
  C  C10  1  0.979  0.197  0.706  1.0
  C  C11  1  0.803  0.021  0.294  1.0
  C  C12  1  0.456  0.016  0.964  1.0
  C  C13  1  0.984  0.544  0.036  1.0
  C  C14  1  0.447  0.553  0.500  1.0
  N  N15  1  0.142  0.161  0.544  1.0
  N  N16  1  0.839  0.858  0.456  1.0
  O  O17  1  0.835  0.382  0.737  1.0
  O  O18  1  0.618  0.165  0.263  1.0
  O  O19  1  0.502  0.845  0.886  1.0
  O  O20  1  0.155  0.498  0.114  1.0
  O  O21  1  0.370  0.640  0.666  1.0
  O  O22  1  0.360  0.630  0.334  1.0
  O  O23  1  0.830  0.474  0.122  1.0
  O  O24  1  0.526  0.170  0.878  1.0
[/CIF]
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The material described by TbC5H9(NO4)2 crystallizes in the monoclinic C2 space group. Tb(1) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms. There are three inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one N(1), one H(3), and one O(1) atom. In the second C site, C(2) is bonded in a trigonal planar geometry to one H(4), one O(2), and one O(4) atom. In the third C site, C(3) is bonded in a trigonal planar geometry to one H(5) and two equivalent O(3) atoms. N(1) is bonded in a trigonal planar geometry to one C(1), one H(1), and one H(2) atom. There are five inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one N(1) atom. In the second H site, H(2) is bonded in a single-bond geometry to one N(1) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(1) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(2) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(3) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Tb(1) and one C(1) atom. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to one Tb(1) and one C(2) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Tb(1) and one C(3) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one Tb(1) and one C(2) atom. is represented by the CIF card [CIF]
data_TbH9C5(NO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.738
_cell_length_b   6.738
_cell_length_c   6.680
_cell_angle_alpha   75.437
_cell_angle_beta   75.437
_cell_angle_gamma   65.708
_symmetry_Int_Tables_number   1
_cell_volume   263.791
_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
  Tb  Tb0  1  0.516  0.484  0.000  1.0
  H  H1  1  0.159  0.283  0.421  1.0
  H  H2  1  0.717  0.841  0.579  1.0
  H  H3  1  0.250  0.001  0.540  1.0
  H  H4  1  0.999  0.750  0.460  1.0
  H  H5  1  0.979  0.046  0.818  1.0
  H  H6  1  0.954  0.021  0.182  1.0
  H  H7  1  0.346  0.029  0.120  1.0
  H  H8  1  0.971  0.654  0.880  1.0
  H  H9  1  0.597  0.403  0.500  1.0
  C  C10  1  0.979  0.197  0.706  1.0
  C  C11  1  0.803  0.021  0.294  1.0
  C  C12  1  0.456  0.016  0.964  1.0
  C  C13  1  0.984  0.544  0.036  1.0
  C  C14  1  0.447  0.553  0.500  1.0
  N  N15  1  0.142  0.161  0.544  1.0
  N  N16  1  0.839  0.858  0.456  1.0
  O  O17  1  0.835  0.382  0.737  1.0
  O  O18  1  0.618  0.165  0.263  1.0
  O  O19  1  0.502  0.845  0.886  1.0
  O  O20  1  0.155  0.498  0.114  1.0
  O  O21  1  0.370  0.640  0.666  1.0
  O  O22  1  0.360  0.630  0.334  1.0
  O  O23  1  0.830  0.474  0.122  1.0
  O  O24  1  0.526  0.170  0.878  1.0
[/CIF]
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