The crystal structure described by Mn(CO)5Br is Cyanogen Chloride-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four Mn(CO)5Br clusters. Mn(1) is bonded in a distorted octahedral geometry to one C(3), two equivalent C(1), two equivalent C(2), and one Br(1) atom. There are three inequivalent C sites. In the first C site, C(1) is bonded in a linear geometry to one Mn(1) and one O(1) atom. In the second C site, C(2) is bonded in a linear geometry to one Mn(1) and one O(3) atom. In the third C site, C(3) is bonded in a linear geometry to one Mn(1) and one O(2) atom. There are three 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(3) atom. In the third O site, O(3) is bonded in a single-bond geometry to one C(2) atom. Br(1) is bonded in a single-bond geometry to one Mn(1) atom. is represented by the CIF file [CIF]
data_MnC5BrO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.165
_cell_length_b   11.469
_cell_length_c   11.842
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   837.334
_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
  Mn  Mn0  1  0.551  0.750  0.380  1.0
  Mn  Mn1  1  0.949  0.750  0.880  1.0
  Mn  Mn2  1  0.051  0.250  0.120  1.0
  Mn  Mn3  1  0.449  0.250  0.620  1.0
  C  C4  1  0.565  0.134  0.716  1.0
  C  C5  1  0.435  0.634  0.284  1.0
  C  C6  1  0.187  0.368  0.034  1.0
  C  C7  1  0.065  0.866  0.784  1.0
  C  C8  1  0.313  0.368  0.534  1.0
  C  C9  1  0.435  0.866  0.284  1.0
  C  C10  1  0.065  0.634  0.784  1.0
  C  C11  1  0.313  0.132  0.534  1.0
  C  C12  1  0.187  0.132  0.034  1.0
  C  C13  1  0.813  0.868  0.966  1.0
  C  C14  1  0.935  0.366  0.216  1.0
  C  C15  1  0.190  0.750  0.972  1.0
  C  C16  1  0.565  0.366  0.716  1.0
  C  C17  1  0.935  0.134  0.216  1.0
  C  C18  1  0.813  0.632  0.966  1.0
  C  C19  1  0.310  0.750  0.472  1.0
  C  C20  1  0.687  0.632  0.466  1.0
  C  C21  1  0.810  0.250  0.028  1.0
  C  C22  1  0.690  0.250  0.528  1.0
  C  C23  1  0.687  0.868  0.466  1.0
  Br  Br24  1  0.615  0.750  0.753  1.0
  Br  Br25  1  0.115  0.250  0.747  1.0
  Br  Br26  1  0.885  0.750  0.253  1.0
  Br  Br27  1  0.385  0.250  0.247  1.0
  O  O28  1  0.867  0.437  0.275  1.0
  O  O29  1  0.340  0.750  0.031  1.0
  O  O30  1  0.660  0.250  0.969  1.0
  O  O31  1  0.735  0.943  0.016  1.0
  O  O32  1  0.840  0.250  0.469  1.0
  O  O33  1  0.765  0.943  0.516  1.0
  O  O34  1  0.265  0.443  0.984  1.0
  O  O35  1  0.133  0.937  0.725  1.0
  O  O36  1  0.867  0.063  0.275  1.0
  O  O37  1  0.160  0.750  0.531  1.0
  O  O38  1  0.133  0.563  0.725  1.0
  O  O39  1  0.265  0.057  0.984  1.0
  O  O40  1  0.633  0.063  0.775  1.0
  O  O41  1  0.633  0.437  0.775  1.0
  O  O42  1  0.367  0.563  0.225  1.0
  O  O43  1  0.235  0.057  0.484  1.0
  O  O44  1  0.735  0.557  0.016  1.0
  O  O45  1  0.235  0.443  0.484  1.0
  O  O46  1  0.367  0.937  0.225  1.0
  O  O47  1  0.765  0.557  0.516  1.0
[/CIF]
.
The crystal structure described by Mn(CO)5Br is Cyanogen Chloride-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four Mn(CO)5Br clusters. Mn(1) is bonded in a distorted octahedral geometry to one C(3), two equivalent C(1), two equivalent C(2), and one Br(1) atom. There are three inequivalent C sites. In the first C site, C(1) is bonded in a linear geometry to one Mn(1) and one O(1) atom. In the second C site, C(2) is bonded in a linear geometry to one Mn(1) and one O(3) atom. In the third C site, C(3) is bonded in a linear geometry to one Mn(1) and one O(2) atom. There are three 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(3) atom. In the third O site, O(3) is bonded in a single-bond geometry to one C(2) atom. Br(1) is bonded in a single-bond geometry to one Mn(1) atom. is represented by the CIF file [CIF]
data_MnC5BrO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.165
_cell_length_b   11.469
_cell_length_c   11.842
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   837.334
_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
  Mn  Mn0  1  0.551  0.750  0.380  1.0
  Mn  Mn1  1  0.949  0.750  0.880  1.0
  Mn  Mn2  1  0.051  0.250  0.120  1.0
  Mn  Mn3  1  0.449  0.250  0.620  1.0
  C  C4  1  0.565  0.134  0.716  1.0
  C  C5  1  0.435  0.634  0.284  1.0
  C  C6  1  0.187  0.368  0.034  1.0
  C  C7  1  0.065  0.866  0.784  1.0
  C  C8  1  0.313  0.368  0.534  1.0
  C  C9  1  0.435  0.866  0.284  1.0
  C  C10  1  0.065  0.634  0.784  1.0
  C  C11  1  0.313  0.132  0.534  1.0
  C  C12  1  0.187  0.132  0.034  1.0
  C  C13  1  0.813  0.868  0.966  1.0
  C  C14  1  0.935  0.366  0.216  1.0
  C  C15  1  0.190  0.750  0.972  1.0
  C  C16  1  0.565  0.366  0.716  1.0
  C  C17  1  0.935  0.134  0.216  1.0
  C  C18  1  0.813  0.632  0.966  1.0
  C  C19  1  0.310  0.750  0.472  1.0
  C  C20  1  0.687  0.632  0.466  1.0
  C  C21  1  0.810  0.250  0.028  1.0
  C  C22  1  0.690  0.250  0.528  1.0
  C  C23  1  0.687  0.868  0.466  1.0
  Br  Br24  1  0.615  0.750  0.753  1.0
  Br  Br25  1  0.115  0.250  0.747  1.0
  Br  Br26  1  0.885  0.750  0.253  1.0
  Br  Br27  1  0.385  0.250  0.247  1.0
  O  O28  1  0.867  0.437  0.275  1.0
  O  O29  1  0.340  0.750  0.031  1.0
  O  O30  1  0.660  0.250  0.969  1.0
  O  O31  1  0.735  0.943  0.016  1.0
  O  O32  1  0.840  0.250  0.469  1.0
  O  O33  1  0.765  0.943  0.516  1.0
  O  O34  1  0.265  0.443  0.984  1.0
  O  O35  1  0.133  0.937  0.725  1.0
  O  O36  1  0.867  0.063  0.275  1.0
  O  O37  1  0.160  0.750  0.531  1.0
  O  O38  1  0.133  0.563  0.725  1.0
  O  O39  1  0.265  0.057  0.984  1.0
  O  O40  1  0.633  0.063  0.775  1.0
  O  O41  1  0.633  0.437  0.775  1.0
  O  O42  1  0.367  0.563  0.225  1.0
  O  O43  1  0.235  0.057  0.484  1.0
  O  O44  1  0.735  0.557  0.016  1.0
  O  O45  1  0.235  0.443  0.484  1.0
  O  O46  1  0.367  0.937  0.225  1.0
  O  O47  1  0.765  0.557  0.516  1.0
[/CIF]
.