The material described by C11N4 crystallizes in the tetragonal P-42m space group. There are five inequivalent C sites. In the first C site, C(1) is bonded to two equivalent C(4) and two equivalent N(1) atoms to form distorted CC2N2 tetrahedra that share corners with two equivalent C(2)C4 tetrahedra, corners with two equivalent C(3)C4 tetrahedra, corners with two equivalent C(5)N4 tetrahedra, and corners with four equivalent C(1)C2N2 tetrahedra. In the second C site, C(2) is bonded to four equivalent C(4) atoms to form CC4 tetrahedra that share corners with four equivalent C(3)C4 tetrahedra and corners with eight equivalent C(1)C2N2 tetrahedra. In the third C site, C(3) is bonded to four equivalent C(4) atoms to form CC4 tetrahedra that share corners with four equivalent C(2)C4 tetrahedra and corners with eight equivalent C(1)C2N2 tetrahedra. In the fourth C site, C(4) is bonded to one C(2), one C(3), and two equivalent C(1) atoms to form corner-sharing CC4 tetrahedra. In the fifth C site, C(5) is bonded to four equivalent N(1) atoms to form corner-sharing CN4 tetrahedra. N(1) is bonded in a trigonal non-coplanar geometry to one C(5) and two equivalent C(1) atoms. is represented by the CIF card [CIF]
data_C11N4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.542
_cell_length_b   3.542
_cell_length_c   6.993
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   87.721
_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
  C  C0  1  0.500  0.000  0.257  1.0
  C  C1  1  0.500  0.000  0.743  1.0
  C  C2  1  0.000  0.500  0.743  1.0
  C  C3  1  0.000  0.500  0.257  1.0
  C  C4  1  0.000  0.000  0.000  1.0
  C  C5  1  0.500  0.500  0.000  1.0
  C  C6  1  0.745  0.745  0.128  1.0
  C  C7  1  0.255  0.255  0.128  1.0
  C  C8  1  0.255  0.745  0.872  1.0
  C  C9  1  0.745  0.255  0.872  1.0
  C  C10  1  0.000  0.000  0.500  1.0
  N  N11  1  0.763  0.763  0.625  1.0
  N  N12  1  0.237  0.237  0.625  1.0
  N  N13  1  0.237  0.763  0.375  1.0
  N  N14  1  0.763  0.237  0.375  1.0
[/CIF]
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The material described by C11N4 crystallizes in the tetragonal P-42m space group. There are five inequivalent C sites. In the first C site, C(1) is bonded to two equivalent C(4) and two equivalent N(1) atoms to form distorted CC2N2 tetrahedra that share corners with two equivalent C(2)C4 tetrahedra, corners with two equivalent C(3)C4 tetrahedra, corners with two equivalent C(5)N4 tetrahedra, and corners with four equivalent C(1)C2N2 tetrahedra. In the second C site, C(2) is bonded to four equivalent C(4) atoms to form CC4 tetrahedra that share corners with four equivalent C(3)C4 tetrahedra and corners with eight equivalent C(1)C2N2 tetrahedra. In the third C site, C(3) is bonded to four equivalent C(4) atoms to form CC4 tetrahedra that share corners with four equivalent C(2)C4 tetrahedra and corners with eight equivalent C(1)C2N2 tetrahedra. In the fourth C site, C(4) is bonded to one C(2), one C(3), and two equivalent C(1) atoms to form corner-sharing CC4 tetrahedra. In the fifth C site, C(5) is bonded to four equivalent N(1) atoms to form corner-sharing CN4 tetrahedra. N(1) is bonded in a trigonal non-coplanar geometry to one C(5) and two equivalent C(1) atoms. is represented by the CIF card [CIF]
data_C11N4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.542
_cell_length_b   3.542
_cell_length_c   6.993
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   87.721
_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
  C  C0  1  0.500  0.000  0.257  1.0
  C  C1  1  0.500  0.000  0.743  1.0
  C  C2  1  0.000  0.500  0.743  1.0
  C  C3  1  0.000  0.500  0.257  1.0
  C  C4  1  0.000  0.000  0.000  1.0
  C  C5  1  0.500  0.500  0.000  1.0
  C  C6  1  0.745  0.745  0.128  1.0
  C  C7  1  0.255  0.255  0.128  1.0
  C  C8  1  0.255  0.745  0.872  1.0
  C  C9  1  0.745  0.255  0.872  1.0
  C  C10  1  0.000  0.000  0.500  1.0
  N  N11  1  0.763  0.763  0.625  1.0
  N  N12  1  0.237  0.237  0.625  1.0
  N  N13  1  0.237  0.763  0.375  1.0
  N  N14  1  0.763  0.237  0.375  1.0
[/CIF]
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