The material described by RbNiC2N2Br crystallizes in the tetragonal I4/mmm space group. Rb(1) is bonded in a square co-planar geometry to four equivalent Br(1) atoms. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a square co-planar geometry to four equivalent C(1) atoms. In the second Ni site, Ni(2) is bonded in a distorted octahedral geometry to four equivalent N(1) and two equivalent Br(1) atoms. C(1) is bonded in a linear geometry to one Ni(1) and one N(1) atom. N(1) is bonded in a linear geometry to one Ni(2) and one C(1) atom. Br(1) is bonded to four equivalent Rb(1) and one Ni(2) atom to form a mixture of corner and edge-sharing BrRb4Ni square pyramids. is represented by the CIF card [CIF]
data_RbNiC2BrN2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.882
_cell_length_b   7.882
_cell_length_c   7.882
_cell_angle_alpha   126.502
_cell_angle_beta   126.502
_cell_angle_gamma   79.064
_symmetry_Int_Tables_number   1
_cell_volume   306.069
_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
  Rb  Rb0  1  0.750  0.250  0.500  1.0
  Rb  Rb1  1  0.250  0.750  0.500  1.0
  Ni  Ni2  1  0.000  0.000  0.000  1.0
  Ni  Ni3  1  0.500  0.500  0.000  1.0
  C  C4  1  0.184  0.184  0.367  1.0
  C  C5  1  0.816  0.816  0.633  1.0
  C  C6  1  0.184  0.816  0.000  1.0
  C  C7  1  0.816  0.184  0.000  1.0
  Br  Br8  1  0.723  0.723  0.000  1.0
  Br  Br9  1  0.277  0.277  0.000  1.0
  N  N10  1  0.700  0.700  0.399  1.0
  N  N11  1  0.300  0.300  0.601  1.0
  N  N12  1  0.700  0.300  0.000  1.0
  N  N13  1  0.300  0.700  0.000  1.0
[/CIF]
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The material described by RbNiC2N2Br crystallizes in the tetragonal I4/mmm space group. Rb(1) is bonded in a square co-planar geometry to four equivalent Br(1) atoms. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a square co-planar geometry to four equivalent C(1) atoms. In the second Ni site, Ni(2) is bonded in a distorted octahedral geometry to four equivalent N(1) and two equivalent Br(1) atoms. C(1) is bonded in a linear geometry to one Ni(1) and one N(1) atom. N(1) is bonded in a linear geometry to one Ni(2) and one C(1) atom. Br(1) is bonded to four equivalent Rb(1) and one Ni(2) atom to form a mixture of corner and edge-sharing BrRb4Ni square pyramids. is represented by the CIF card [CIF]
data_RbNiC2BrN2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.882
_cell_length_b   7.882
_cell_length_c   7.882
_cell_angle_alpha   126.502
_cell_angle_beta   126.502
_cell_angle_gamma   79.064
_symmetry_Int_Tables_number   1
_cell_volume   306.069
_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
  Rb  Rb0  1  0.750  0.250  0.500  1.0
  Rb  Rb1  1  0.250  0.750  0.500  1.0
  Ni  Ni2  1  0.000  0.000  0.000  1.0
  Ni  Ni3  1  0.500  0.500  0.000  1.0
  C  C4  1  0.184  0.184  0.367  1.0
  C  C5  1  0.816  0.816  0.633  1.0
  C  C6  1  0.184  0.816  0.000  1.0
  C  C7  1  0.816  0.184  0.000  1.0
  Br  Br8  1  0.723  0.723  0.000  1.0
  Br  Br9  1  0.277  0.277  0.000  1.0
  N  N10  1  0.700  0.700  0.399  1.0
  N  N11  1  0.300  0.300  0.601  1.0
  N  N12  1  0.700  0.300  0.000  1.0
  N  N13  1  0.300  0.700  0.000  1.0
[/CIF]
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