The material described by FeN3H12(OF2)3 crystallizes in the trigonal R3c space group. The structure consists of a FeN3H12(OF2)3 framework. Fe(1) is bonded in an octahedral geometry to three equivalent F(1) and three equivalent F(2) atoms. N(1) is bonded in a tetrahedral geometry to one H(2), one H(3), one H(4), and one O(1) atom. There are four inequivalent H sites. In the first H site, H(1) is bonded in a linear geometry to one O(1) and one F(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 N(1) and one F(2) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one N(1) atom. O(1) is bonded in a water-like geometry to one N(1) and one H(1) atom. There are two inequivalent F sites. In the first F site, F(1) is bonded in a bent 120 degrees geometry to one Fe(1) and one H(1) atom. In the second F site, F(2) is bonded in a 2-coordinate geometry to one Fe(1) and one H(3) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_FeH12N3(OF2)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.751
_cell_length_b   7.751
_cell_length_c   7.751
_cell_angle_alpha   95.994
_cell_angle_beta   95.994
_cell_angle_gamma   95.994
_symmetry_Int_Tables_number   1
_cell_volume   457.428
_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
  Fe  Fe0  1  0.789  0.789  0.789  1.0
  Fe  Fe1  1  0.289  0.289  0.289  1.0
  H  H2  1  0.436  0.645  0.862  1.0
  H  H3  1  0.645  0.862  0.436  1.0
  H  H4  1  0.862  0.436  0.645  1.0
  H  H5  1  0.936  0.362  0.145  1.0
  H  H6  1  0.362  0.145  0.936  1.0
  H  H7  1  0.145  0.936  0.362  1.0
  H  H8  1  0.337  0.859  0.061  1.0
  H  H9  1  0.859  0.061  0.337  1.0
  H  H10  1  0.061  0.337  0.859  1.0
  H  H11  1  0.837  0.561  0.359  1.0
  H  H12  1  0.561  0.359  0.837  1.0
  H  H13  1  0.359  0.837  0.561  1.0
  H  H14  1  0.147  0.724  0.032  1.0
  H  H15  1  0.724  0.032  0.147  1.0
  H  H16  1  0.032  0.147  0.724  1.0
  H  H17  1  0.647  0.532  0.224  1.0
  H  H18  1  0.532  0.224  0.647  1.0
  H  H19  1  0.224  0.647  0.532  1.0
  H  H20  1  0.337  0.651  0.121  1.0
  H  H21  1  0.651  0.121  0.337  1.0
  H  H22  1  0.121  0.337  0.651  1.0
  H  H23  1  0.837  0.621  0.151  1.0
  H  H24  1  0.621  0.151  0.837  1.0
  H  H25  1  0.151  0.837  0.621  1.0
  N  N26  1  0.284  0.729  0.032  1.0
  N  N27  1  0.729  0.032  0.284  1.0
  N  N28  1  0.032  0.284  0.729  1.0
  N  N29  1  0.784  0.532  0.229  1.0
  N  N30  1  0.532  0.229  0.784  1.0
  N  N31  1  0.229  0.784  0.532  1.0
  O  O32  1  0.307  0.662  0.860  1.0
  O  O33  1  0.662  0.860  0.307  1.0
  O  O34  1  0.860  0.307  0.662  1.0
  O  O35  1  0.807  0.360  0.162  1.0
  O  O36  1  0.360  0.162  0.807  1.0
  O  O37  1  0.162  0.807  0.360  1.0
  F  F38  1  0.617  0.607  0.854  1.0
  F  F39  1  0.607  0.854  0.617  1.0
  F  F40  1  0.854  0.617  0.607  1.0
  F  F41  1  0.117  0.354  0.107  1.0
  F  F42  1  0.354  0.107  0.117  1.0
  F  F43  1  0.107  0.117  0.354  1.0
  F  F44  1  0.982  0.939  0.717  1.0
  F  F45  1  0.939  0.717  0.982  1.0
  F  F46  1  0.717  0.982  0.939  1.0
  F  F47  1  0.482  0.217  0.439  1.0
  F  F48  1  0.217  0.439  0.482  1.0
  F  F49  1  0.439  0.482  0.217  1.0
[/CIF]
.
The material described by FeN3H12(OF2)3 crystallizes in the trigonal R3c space group. The structure consists of a FeN3H12(OF2)3 framework. Fe(1) is bonded in an octahedral geometry to three equivalent F(1) and three equivalent F(2) atoms. N(1) is bonded in a tetrahedral geometry to one H(2), one H(3), one H(4), and one O(1) atom. There are four inequivalent H sites. In the first H site, H(1) is bonded in a linear geometry to one O(1) and one F(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 N(1) and one F(2) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one N(1) atom. O(1) is bonded in a water-like geometry to one N(1) and one H(1) atom. There are two inequivalent F sites. In the first F site, F(1) is bonded in a bent 120 degrees geometry to one Fe(1) and one H(1) atom. In the second F site, F(2) is bonded in a 2-coordinate geometry to one Fe(1) and one H(3) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_FeH12N3(OF2)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.751
_cell_length_b   7.751
_cell_length_c   7.751
_cell_angle_alpha   95.994
_cell_angle_beta   95.994
_cell_angle_gamma   95.994
_symmetry_Int_Tables_number   1
_cell_volume   457.428
_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
  Fe  Fe0  1  0.789  0.789  0.789  1.0
  Fe  Fe1  1  0.289  0.289  0.289  1.0
  H  H2  1  0.436  0.645  0.862  1.0
  H  H3  1  0.645  0.862  0.436  1.0
  H  H4  1  0.862  0.436  0.645  1.0
  H  H5  1  0.936  0.362  0.145  1.0
  H  H6  1  0.362  0.145  0.936  1.0
  H  H7  1  0.145  0.936  0.362  1.0
  H  H8  1  0.337  0.859  0.061  1.0
  H  H9  1  0.859  0.061  0.337  1.0
  H  H10  1  0.061  0.337  0.859  1.0
  H  H11  1  0.837  0.561  0.359  1.0
  H  H12  1  0.561  0.359  0.837  1.0
  H  H13  1  0.359  0.837  0.561  1.0
  H  H14  1  0.147  0.724  0.032  1.0
  H  H15  1  0.724  0.032  0.147  1.0
  H  H16  1  0.032  0.147  0.724  1.0
  H  H17  1  0.647  0.532  0.224  1.0
  H  H18  1  0.532  0.224  0.647  1.0
  H  H19  1  0.224  0.647  0.532  1.0
  H  H20  1  0.337  0.651  0.121  1.0
  H  H21  1  0.651  0.121  0.337  1.0
  H  H22  1  0.121  0.337  0.651  1.0
  H  H23  1  0.837  0.621  0.151  1.0
  H  H24  1  0.621  0.151  0.837  1.0
  H  H25  1  0.151  0.837  0.621  1.0
  N  N26  1  0.284  0.729  0.032  1.0
  N  N27  1  0.729  0.032  0.284  1.0
  N  N28  1  0.032  0.284  0.729  1.0
  N  N29  1  0.784  0.532  0.229  1.0
  N  N30  1  0.532  0.229  0.784  1.0
  N  N31  1  0.229  0.784  0.532  1.0
  O  O32  1  0.307  0.662  0.860  1.0
  O  O33  1  0.662  0.860  0.307  1.0
  O  O34  1  0.860  0.307  0.662  1.0
  O  O35  1  0.807  0.360  0.162  1.0
  O  O36  1  0.360  0.162  0.807  1.0
  O  O37  1  0.162  0.807  0.360  1.0
  F  F38  1  0.617  0.607  0.854  1.0
  F  F39  1  0.607  0.854  0.617  1.0
  F  F40  1  0.854  0.617  0.607  1.0
  F  F41  1  0.117  0.354  0.107  1.0
  F  F42  1  0.354  0.107  0.117  1.0
  F  F43  1  0.107  0.117  0.354  1.0
  F  F44  1  0.982  0.939  0.717  1.0
  F  F45  1  0.939  0.717  0.982  1.0
  F  F46  1  0.717  0.982  0.939  1.0
  F  F47  1  0.482  0.217  0.439  1.0
  F  F48  1  0.217  0.439  0.482  1.0
  F  F49  1  0.439  0.482  0.217  1.0
[/CIF]
.