The material structure described by Ca2CuC(NO)2 crystallizes in the tetragonal P4/mmm space group. Ca(1) is bonded in a 8-coordinate geometry to four equivalent N(1) and four equivalent O(1) atoms. Cu(1) is bonded in a square co-planar geometry to four equivalent O(1) atoms. C(1) is bonded in a linear geometry to two equivalent N(1) atoms. N(1) is bonded in a distorted single-bond geometry to four equivalent Ca(1) and one C(1) atom. O(1) is bonded to four equivalent Ca(1) and two equivalent Cu(1) atoms to form a mixture of corner, edge, and face-sharing OCa4Cu2 octahedra. The corner-sharing octahedra are not tilted. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca2CuC(NO)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.754
_cell_length_b   3.754
_cell_length_c   7.882
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   111.077
_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
  Ca  Ca0  1  0.500  0.500  0.702  1.0
  Ca  Ca1  1  0.500  0.500  0.298  1.0
  Cu  Cu2  1  0.000  0.000  0.500  1.0
  C  C3  1  0.000  0.000  0.000  1.0
  N  N4  1  0.000  0.000  0.842  1.0
  N  N5  1  0.000  0.000  0.158  1.0
  O  O6  1  0.000  0.500  0.500  1.0
  O  O7  1  0.500  0.000  0.500  1.0
[/CIF]
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The material structure described by Ca2CuC(NO)2 crystallizes in the tetragonal P4/mmm space group. Ca(1) is bonded in a 8-coordinate geometry to four equivalent N(1) and four equivalent O(1) atoms. Cu(1) is bonded in a square co-planar geometry to four equivalent O(1) atoms. C(1) is bonded in a linear geometry to two equivalent N(1) atoms. N(1) is bonded in a distorted single-bond geometry to four equivalent Ca(1) and one C(1) atom. O(1) is bonded to four equivalent Ca(1) and two equivalent Cu(1) atoms to form a mixture of corner, edge, and face-sharing OCa4Cu2 octahedra. The corner-sharing octahedra are not tilted. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca2CuC(NO)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.754
_cell_length_b   3.754
_cell_length_c   7.882
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   111.077
_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
  Ca  Ca0  1  0.500  0.500  0.702  1.0
  Ca  Ca1  1  0.500  0.500  0.298  1.0
  Cu  Cu2  1  0.000  0.000  0.500  1.0
  C  C3  1  0.000  0.000  0.000  1.0
  N  N4  1  0.000  0.000  0.842  1.0
  N  N5  1  0.000  0.000  0.158  1.0
  O  O6  1  0.000  0.500  0.500  1.0
  O  O7  1  0.500  0.000  0.500  1.0
[/CIF]
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