The material described by Ni(HNCN)2 crystallizes in the orthorhombic Pnnm space group. Ni(1) is bonded to two equivalent N(2) and four equivalent N(1) atoms to form edge-sharing NiN6 octahedra. C(1) is bonded in a linear geometry to one N(1) and one N(2) atom. There are two inequivalent N sites. In the first N site, N(1) is bonded in a 4-coordinate geometry to two equivalent Ni(1), one C(1), and one H(1) atom. In the second N site, N(2) is bonded in a linear geometry to one Ni(1) and one C(1) atom. H(1) is bonded in a single-bond geometry to one N(1) atom. is represented by the CIF file [CIF]
data_NiH2(CN2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.315
_cell_length_b   6.693
_cell_length_c   8.593
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   190.673
_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
  Ni  Ni0  1  0.500  0.500  0.500  1.0
  Ni  Ni1  1  0.000  0.000  0.000  1.0
  H  H2  1  0.500  0.288  0.937  1.0
  H  H3  1  0.500  0.712  0.063  1.0
  H  H4  1  0.000  0.788  0.563  1.0
  H  H5  1  0.000  0.212  0.437  1.0
  C  C6  1  0.500  0.319  0.163  1.0
  C  C7  1  0.500  0.681  0.837  1.0
  C  C8  1  0.000  0.819  0.337  1.0
  C  C9  1  0.000  0.181  0.663  1.0
  N  N10  1  0.500  0.793  0.962  1.0
  N  N11  1  0.500  0.207  0.038  1.0
  N  N12  1  0.000  0.293  0.538  1.0
  N  N13  1  0.000  0.707  0.462  1.0
  N  N14  1  0.500  0.592  0.719  1.0
  N  N15  1  0.500  0.408  0.281  1.0
  N  N16  1  0.000  0.092  0.781  1.0
  N  N17  1  0.000  0.908  0.219  1.0
[/CIF]
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The material described by Ni(HNCN)2 crystallizes in the orthorhombic Pnnm space group. Ni(1) is bonded to two equivalent N(2) and four equivalent N(1) atoms to form edge-sharing NiN6 octahedra. C(1) is bonded in a linear geometry to one N(1) and one N(2) atom. There are two inequivalent N sites. In the first N site, N(1) is bonded in a 4-coordinate geometry to two equivalent Ni(1), one C(1), and one H(1) atom. In the second N site, N(2) is bonded in a linear geometry to one Ni(1) and one C(1) atom. H(1) is bonded in a single-bond geometry to one N(1) atom. is represented by the CIF file [CIF]
data_NiH2(CN2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.315
_cell_length_b   6.693
_cell_length_c   8.593
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   190.673
_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
  Ni  Ni0  1  0.500  0.500  0.500  1.0
  Ni  Ni1  1  0.000  0.000  0.000  1.0
  H  H2  1  0.500  0.288  0.937  1.0
  H  H3  1  0.500  0.712  0.063  1.0
  H  H4  1  0.000  0.788  0.563  1.0
  H  H5  1  0.000  0.212  0.437  1.0
  C  C6  1  0.500  0.319  0.163  1.0
  C  C7  1  0.500  0.681  0.837  1.0
  C  C8  1  0.000  0.819  0.337  1.0
  C  C9  1  0.000  0.181  0.663  1.0
  N  N10  1  0.500  0.793  0.962  1.0
  N  N11  1  0.500  0.207  0.038  1.0
  N  N12  1  0.000  0.293  0.538  1.0
  N  N13  1  0.000  0.707  0.462  1.0
  N  N14  1  0.500  0.592  0.719  1.0
  N  N15  1  0.500  0.408  0.281  1.0
  N  N16  1  0.000  0.092  0.781  1.0
  N  N17  1  0.000  0.908  0.219  1.0
[/CIF]
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