The material described by CoN5NO(Br)2 is Indium-derived structured and crystallizes in the orthorhombic Cmcm space group. The structure is zero-dimensional and consists of four 7726-95-6 molecules, four nitroxyl molecules, and four CoN5 clusters. In each CoN5 cluster, Co(1) is bonded in a distorted single-bond geometry to one N(2), two equivalent N(3), and two equivalent N(4) atoms. There are three inequivalent N sites. In the first N site, N(3) is bonded in a distorted T-shaped geometry to one Co(1) and two equivalent N(4) atoms. In the second N site, N(4) is bonded in a distorted T-shaped geometry to one Co(1) and two equivalent N(3) atoms. In the third N site, N(2) is bonded in a single-bond geometry to one Co(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_CoBr2N6O
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.135
_cell_length_b   7.135
_cell_length_c   11.783
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   110.587
_symmetry_Int_Tables_number   1
_cell_volume   561.559
_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
  Co  Co0  1  0.789  0.211  0.250  1.0
  Co  Co1  1  0.211  0.789  0.750  1.0
  Br  Br2  1  0.858  0.858  0.500  1.0
  Br  Br3  1  0.858  0.858  0.000  1.0
  Br  Br4  1  0.142  0.142  0.500  1.0
  Br  Br5  1  0.142  0.142  0.000  1.0
  N  N6  1  0.266  0.734  0.250  1.0
  N  N7  1  0.734  0.266  0.750  1.0
  N  N8  1  0.917  0.083  0.250  1.0
  N  N9  1  0.083  0.917  0.750  1.0
  N  N10  1  0.522  0.232  0.250  1.0
  N  N11  1  0.232  0.522  0.750  1.0
  N  N12  1  0.478  0.768  0.750  1.0
  N  N13  1  0.768  0.478  0.250  1.0
  N  N14  1  0.645  0.355  0.165  1.0
  N  N15  1  0.355  0.645  0.835  1.0
  N  N16  1  0.645  0.355  0.335  1.0
  N  N17  1  0.355  0.645  0.665  1.0
  O  O18  1  0.364  0.636  0.250  1.0
  O  O19  1  0.636  0.364  0.750  1.0
[/CIF]
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The material described by CoN5NO(Br)2 is Indium-derived structured and crystallizes in the orthorhombic Cmcm space group. The structure is zero-dimensional and consists of four 7726-95-6 molecules, four nitroxyl molecules, and four CoN5 clusters. In each CoN5 cluster, Co(1) is bonded in a distorted single-bond geometry to one N(2), two equivalent N(3), and two equivalent N(4) atoms. There are three inequivalent N sites. In the first N site, N(3) is bonded in a distorted T-shaped geometry to one Co(1) and two equivalent N(4) atoms. In the second N site, N(4) is bonded in a distorted T-shaped geometry to one Co(1) and two equivalent N(3) atoms. In the third N site, N(2) is bonded in a single-bond geometry to one Co(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_CoBr2N6O
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.135
_cell_length_b   7.135
_cell_length_c   11.783
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   110.587
_symmetry_Int_Tables_number   1
_cell_volume   561.559
_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
  Co  Co0  1  0.789  0.211  0.250  1.0
  Co  Co1  1  0.211  0.789  0.750  1.0
  Br  Br2  1  0.858  0.858  0.500  1.0
  Br  Br3  1  0.858  0.858  0.000  1.0
  Br  Br4  1  0.142  0.142  0.500  1.0
  Br  Br5  1  0.142  0.142  0.000  1.0
  N  N6  1  0.266  0.734  0.250  1.0
  N  N7  1  0.734  0.266  0.750  1.0
  N  N8  1  0.917  0.083  0.250  1.0
  N  N9  1  0.083  0.917  0.750  1.0
  N  N10  1  0.522  0.232  0.250  1.0
  N  N11  1  0.232  0.522  0.750  1.0
  N  N12  1  0.478  0.768  0.750  1.0
  N  N13  1  0.768  0.478  0.250  1.0
  N  N14  1  0.645  0.355  0.165  1.0
  N  N15  1  0.355  0.645  0.835  1.0
  N  N16  1  0.645  0.355  0.335  1.0
  N  N17  1  0.355  0.645  0.665  1.0
  O  O18  1  0.364  0.636  0.250  1.0
  O  O19  1  0.636  0.364  0.750  1.0
[/CIF]
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