The material described by Fe(CO)6(BF4)2 is Fluorite structured and crystallizes in the tetragonal I4/m space group. The structure is zero-dimensional and consists of four BF4 clusters and two Fe(CO)6 clusters. In each BF4 cluster, B(1) is bonded in a tetrahedral geometry to four equivalent F(1) atoms. F(1) is bonded in a single-bond geometry to one B(1) atom. In each Fe(CO)6 cluster, Fe(1) is bonded in an octahedral geometry to two equivalent C(1) and four C(2,2,2) atoms. There are four inequivalent C sites. In the first C site, C(1) is bonded in a linear geometry to one Fe(1) and one O(1) atom. In the second C site, C(2) is bonded in a linear geometry to one Fe(1) and one O(2) atom. In the third C site, C(2) is bonded in a linear geometry to one Fe(1) and one O(2) atom. In the fourth C site, C(2) is bonded in a linear geometry to one Fe(1) and one O(2) atom. There are two inequivalent O sites. In the first O site, O(1) is bonded in a single-bond geometry to one C(1) atom. In the second O site, O(2) is bonded in a single-bond geometry to one C(2) atom. is represented by the CIF file [CIF]
data_FeB2C6(O3F4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.773
_cell_length_b   7.773
_cell_length_c   7.773
_cell_angle_alpha   121.277
_cell_angle_beta   121.277
_cell_angle_gamma   87.802
_symmetry_Int_Tables_number   1
_cell_volume   325.385
_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
  Fe  Fe0  1  0.500  0.500  0.000  1.0
  B  B1  1  0.750  0.250  0.500  1.0
  B  B2  1  0.250  0.750  0.500  1.0
  C  C3  1  0.672  0.672  0.000  1.0
  C  C4  1  0.642  0.708  0.350  1.0
  C  C5  1  0.708  0.358  0.065  1.0
  C  C6  1  0.328  0.328  0.000  1.0
  C  C7  1  0.358  0.292  0.650  1.0
  C  C8  1  0.292  0.642  0.935  1.0
  O  O9  1  0.227  0.227  0.000  1.0
  O  O10  1  0.171  0.728  0.899  1.0
  O  O11  1  0.272  0.171  0.443  1.0
  O  O12  1  0.728  0.829  0.557  1.0
  O  O13  1  0.829  0.272  0.101  1.0
  O  O14  1  0.773  0.773  0.000  1.0
  F  F15  1  0.045  0.753  0.444  1.0
  F  F16  1  0.955  0.247  0.556  1.0
  F  F17  1  0.399  0.955  0.708  1.0
  F  F18  1  0.691  0.399  0.444  1.0
  F  F19  1  0.753  0.309  0.708  1.0
  F  F20  1  0.601  0.045  0.292  1.0
  F  F21  1  0.309  0.601  0.556  1.0
  F  F22  1  0.247  0.691  0.292  1.0
[/CIF]
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The material described by Fe(CO)6(BF4)2 is Fluorite structured and crystallizes in the tetragonal I4/m space group. The structure is zero-dimensional and consists of four BF4 clusters and two Fe(CO)6 clusters. In each BF4 cluster, B(1) is bonded in a tetrahedral geometry to four equivalent F(1) atoms. F(1) is bonded in a single-bond geometry to one B(1) atom. In each Fe(CO)6 cluster, Fe(1) is bonded in an octahedral geometry to two equivalent C(1) and four C(2,2,2) atoms. There are four inequivalent C sites. In the first C site, C(1) is bonded in a linear geometry to one Fe(1) and one O(1) atom. In the second C site, C(2) is bonded in a linear geometry to one Fe(1) and one O(2) atom. In the third C site, C(2) is bonded in a linear geometry to one Fe(1) and one O(2) atom. In the fourth C site, C(2) is bonded in a linear geometry to one Fe(1) and one O(2) atom. There are two inequivalent O sites. In the first O site, O(1) is bonded in a single-bond geometry to one C(1) atom. In the second O site, O(2) is bonded in a single-bond geometry to one C(2) atom. is represented by the CIF file [CIF]
data_FeB2C6(O3F4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.773
_cell_length_b   7.773
_cell_length_c   7.773
_cell_angle_alpha   121.277
_cell_angle_beta   121.277
_cell_angle_gamma   87.802
_symmetry_Int_Tables_number   1
_cell_volume   325.385
_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
  Fe  Fe0  1  0.500  0.500  0.000  1.0
  B  B1  1  0.750  0.250  0.500  1.0
  B  B2  1  0.250  0.750  0.500  1.0
  C  C3  1  0.672  0.672  0.000  1.0
  C  C4  1  0.642  0.708  0.350  1.0
  C  C5  1  0.708  0.358  0.065  1.0
  C  C6  1  0.328  0.328  0.000  1.0
  C  C7  1  0.358  0.292  0.650  1.0
  C  C8  1  0.292  0.642  0.935  1.0
  O  O9  1  0.227  0.227  0.000  1.0
  O  O10  1  0.171  0.728  0.899  1.0
  O  O11  1  0.272  0.171  0.443  1.0
  O  O12  1  0.728  0.829  0.557  1.0
  O  O13  1  0.829  0.272  0.101  1.0
  O  O14  1  0.773  0.773  0.000  1.0
  F  F15  1  0.045  0.753  0.444  1.0
  F  F16  1  0.955  0.247  0.556  1.0
  F  F17  1  0.399  0.955  0.708  1.0
  F  F18  1  0.691  0.399  0.444  1.0
  F  F19  1  0.753  0.309  0.708  1.0
  F  F20  1  0.601  0.045  0.292  1.0
  F  F21  1  0.309  0.601  0.556  1.0
  F  F22  1  0.247  0.691  0.292  1.0
[/CIF]
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