The material described by SmFeC6H4(N3O)2(H2O)2 crystallizes in the orthorhombic Cmcm space group. The structure consists of eight water molecules inside a SmFeC6H4(N3O)2 framework. In the SmFeC6H4(N3O)2 framework, Sm(1) is bonded in a 8-coordinate geometry to two equivalent N(1), four equivalent N(2), and two equivalent O(1) atoms. Fe(1) is bonded in an octahedral geometry to two equivalent C(1) and four equivalent C(2) atoms. There are two inequivalent C sites. In the first C site, C(1) is bonded in a linear geometry to one Fe(1) and one N(1) atom. In the second C site, C(2) is bonded in a linear geometry to one Fe(1) and one N(2) atom. There are two inequivalent N sites. In the first N site, N(1) is bonded in a distorted bent 150 degrees geometry to one Sm(1) and one C(1) atom. In the second N site, N(2) is bonded in a linear geometry to one Sm(1) and one C(2) atom. H(1) is bonded in a single-bond geometry to one O(1) atom. O(1) is bonded in a distorted water-like geometry to one Sm(1) and two equivalent H(1) atoms. is represented by the CIF file [CIF]
data_SmFeH8C6(N3O2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.815
_cell_length_b   7.815
_cell_length_c   14.402
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.873
_symmetry_Int_Tables_number   1
_cell_volume   754.912
_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
  Sm  Sm0  1  0.322  0.678  0.250  1.0
  Sm  Sm1  1  0.678  0.322  0.750  1.0
  Fe  Fe2  1  0.000  0.000  0.000  1.0
  Fe  Fe3  1  0.000  0.000  0.500  1.0
  H  H4  1  0.519  0.130  0.195  1.0
  H  H5  1  0.130  0.519  0.805  1.0
  H  H6  1  0.519  0.130  0.305  1.0
  H  H7  1  0.130  0.519  0.695  1.0
  H  H8  1  0.481  0.870  0.805  1.0
  H  H9  1  0.870  0.481  0.195  1.0
  H  H10  1  0.481  0.870  0.695  1.0
  H  H11  1  0.870  0.481  0.305  1.0
  H  H12  1  0.596  0.404  0.079  1.0
  H  H13  1  0.404  0.596  0.921  1.0
  H  H14  1  0.596  0.404  0.421  1.0
  H  H15  1  0.404  0.596  0.579  1.0
  H  H16  1  0.707  0.293  0.055  1.0
  H  H17  1  0.293  0.707  0.945  1.0
  H  H18  1  0.707  0.293  0.445  1.0
  H  H19  1  0.293  0.707  0.555  1.0
  C  C20  1  0.145  0.855  0.062  1.0
  C  C21  1  0.855  0.145  0.938  1.0
  C  C22  1  0.145  0.855  0.438  1.0
  C  C23  1  0.855  0.145  0.562  1.0
  C  C24  1  0.248  0.150  0.905  1.0
  C  C25  1  0.150  0.248  0.095  1.0
  C  C26  1  0.248  0.150  0.595  1.0
  C  C27  1  0.150  0.248  0.405  1.0
  C  C28  1  0.752  0.850  0.095  1.0
  C  C29  1  0.850  0.752  0.905  1.0
  C  C30  1  0.752  0.850  0.405  1.0
  C  C31  1  0.850  0.752  0.595  1.0
  N  N32  1  0.220  0.780  0.103  1.0
  N  N33  1  0.780  0.220  0.897  1.0
  N  N34  1  0.220  0.780  0.397  1.0
  N  N35  1  0.780  0.220  0.603  1.0
  N  N36  1  0.613  0.777  0.145  1.0
  N  N37  1  0.777  0.613  0.855  1.0
  N  N38  1  0.613  0.777  0.355  1.0
  N  N39  1  0.777  0.613  0.645  1.0
  N  N40  1  0.387  0.223  0.855  1.0
  N  N41  1  0.223  0.387  0.145  1.0
  N  N42  1  0.387  0.223  0.645  1.0
  N  N43  1  0.223  0.387  0.355  1.0
  O  O44  1  0.475  0.042  0.250  1.0
  O  O45  1  0.042  0.475  0.750  1.0
  O  O46  1  0.525  0.958  0.750  1.0
  O  O47  1  0.958  0.525  0.250  1.0
  O  O48  1  0.661  0.339  0.107  1.0
  O  O49  1  0.339  0.661  0.893  1.0
  O  O50  1  0.661  0.339  0.393  1.0
  O  O51  1  0.339  0.661  0.607  1.0
[/CIF]
.
The material described by SmFeC6H4(N3O)2(H2O)2 crystallizes in the orthorhombic Cmcm space group. The structure consists of eight water molecules inside a SmFeC6H4(N3O)2 framework. In the SmFeC6H4(N3O)2 framework, Sm(1) is bonded in a 8-coordinate geometry to two equivalent N(1), four equivalent N(2), and two equivalent O(1) atoms. Fe(1) is bonded in an octahedral geometry to two equivalent C(1) and four equivalent C(2) atoms. There are two inequivalent C sites. In the first C site, C(1) is bonded in a linear geometry to one Fe(1) and one N(1) atom. In the second C site, C(2) is bonded in a linear geometry to one Fe(1) and one N(2) atom. There are two inequivalent N sites. In the first N site, N(1) is bonded in a distorted bent 150 degrees geometry to one Sm(1) and one C(1) atom. In the second N site, N(2) is bonded in a linear geometry to one Sm(1) and one C(2) atom. H(1) is bonded in a single-bond geometry to one O(1) atom. O(1) is bonded in a distorted water-like geometry to one Sm(1) and two equivalent H(1) atoms. is represented by the CIF file [CIF]
data_SmFeH8C6(N3O2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.815
_cell_length_b   7.815
_cell_length_c   14.402
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.873
_symmetry_Int_Tables_number   1
_cell_volume   754.912
_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
  Sm  Sm0  1  0.322  0.678  0.250  1.0
  Sm  Sm1  1  0.678  0.322  0.750  1.0
  Fe  Fe2  1  0.000  0.000  0.000  1.0
  Fe  Fe3  1  0.000  0.000  0.500  1.0
  H  H4  1  0.519  0.130  0.195  1.0
  H  H5  1  0.130  0.519  0.805  1.0
  H  H6  1  0.519  0.130  0.305  1.0
  H  H7  1  0.130  0.519  0.695  1.0
  H  H8  1  0.481  0.870  0.805  1.0
  H  H9  1  0.870  0.481  0.195  1.0
  H  H10  1  0.481  0.870  0.695  1.0
  H  H11  1  0.870  0.481  0.305  1.0
  H  H12  1  0.596  0.404  0.079  1.0
  H  H13  1  0.404  0.596  0.921  1.0
  H  H14  1  0.596  0.404  0.421  1.0
  H  H15  1  0.404  0.596  0.579  1.0
  H  H16  1  0.707  0.293  0.055  1.0
  H  H17  1  0.293  0.707  0.945  1.0
  H  H18  1  0.707  0.293  0.445  1.0
  H  H19  1  0.293  0.707  0.555  1.0
  C  C20  1  0.145  0.855  0.062  1.0
  C  C21  1  0.855  0.145  0.938  1.0
  C  C22  1  0.145  0.855  0.438  1.0
  C  C23  1  0.855  0.145  0.562  1.0
  C  C24  1  0.248  0.150  0.905  1.0
  C  C25  1  0.150  0.248  0.095  1.0
  C  C26  1  0.248  0.150  0.595  1.0
  C  C27  1  0.150  0.248  0.405  1.0
  C  C28  1  0.752  0.850  0.095  1.0
  C  C29  1  0.850  0.752  0.905  1.0
  C  C30  1  0.752  0.850  0.405  1.0
  C  C31  1  0.850  0.752  0.595  1.0
  N  N32  1  0.220  0.780  0.103  1.0
  N  N33  1  0.780  0.220  0.897  1.0
  N  N34  1  0.220  0.780  0.397  1.0
  N  N35  1  0.780  0.220  0.603  1.0
  N  N36  1  0.613  0.777  0.145  1.0
  N  N37  1  0.777  0.613  0.855  1.0
  N  N38  1  0.613  0.777  0.355  1.0
  N  N39  1  0.777  0.613  0.645  1.0
  N  N40  1  0.387  0.223  0.855  1.0
  N  N41  1  0.223  0.387  0.145  1.0
  N  N42  1  0.387  0.223  0.645  1.0
  N  N43  1  0.223  0.387  0.355  1.0
  O  O44  1  0.475  0.042  0.250  1.0
  O  O45  1  0.042  0.475  0.750  1.0
  O  O46  1  0.525  0.958  0.750  1.0
  O  O47  1  0.958  0.525  0.250  1.0
  O  O48  1  0.661  0.339  0.107  1.0
  O  O49  1  0.339  0.661  0.893  1.0
  O  O50  1  0.661  0.339  0.393  1.0
  O  O51  1  0.339  0.661  0.607  1.0
[/CIF]
.