The structure described by PbCN2H3I3 crystallizes in the orthorhombic Pnma space group. Pb(1) is bonded to two equivalent I(1) and four equivalent I(2) atoms to form corner-sharing PbI6 octahedra. The corner-sharing octahedral tilt angles range from 24-37°. 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 tetrahedral geometry to one C(1), one H(1), and two equivalent H(2) atoms. In the second N site, N(2) is bonded in a single-bond geometry to one C(1) atom. There are two inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one N(1) and one I(1) atom. In the second H site, H(2) is bonded in a single-bond geometry to one N(1) atom. There are two inequivalent I sites. In the first I site, I(1) is bonded in a 3-coordinate geometry to two equivalent Pb(1) and one H(1) atom. In the second I site, I(2) is bonded in a 3-coordinate geometry to two equivalent Pb(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_H3PbCI3N2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.146
_cell_length_b   9.449
_cell_length_c   12.971
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   998.334
_cell_formula_units_Z   4
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
  H  H0  1  0.857  0.055  0.750  1.0
  H  H1  1  0.024  0.126  0.683  1.0
  H  H2  1  0.024  0.126  0.817  1.0
  H  H3  1  0.524  0.374  0.817  1.0
  H  H4  1  0.524  0.374  0.683  1.0
  H  H5  1  0.357  0.445  0.750  1.0
  H  H6  1  0.643  0.555  0.250  1.0
  H  H7  1  0.476  0.626  0.183  1.0
  H  H8  1  0.476  0.626  0.317  1.0
  H  H9  1  0.976  0.874  0.317  1.0
  H  H10  1  0.976  0.874  0.183  1.0
  H  H11  1  0.143  0.945  0.250  1.0
  Pb  Pb12  1  0.000  0.500  0.000  1.0
  Pb  Pb13  1  0.000  0.500  0.500  1.0
  Pb  Pb14  1  0.500  0.000  0.000  1.0
  Pb  Pb15  1  0.500  0.000  0.500  1.0
  C  C16  1  0.929  0.061  0.250  1.0
  C  C17  1  0.429  0.439  0.250  1.0
  C  C18  1  0.571  0.561  0.750  1.0
  C  C19  1  0.071  0.939  0.750  1.0
  I  I20  1  0.565  0.048  0.750  1.0
  I  I21  1  0.156  0.178  0.989  1.0
  I  I22  1  0.156  0.178  0.511  1.0
  I  I23  1  0.656  0.322  0.989  1.0
  I  I24  1  0.656  0.322  0.511  1.0
  I  I25  1  0.065  0.452  0.750  1.0
  I  I26  1  0.935  0.548  0.250  1.0
  I  I27  1  0.344  0.678  0.489  1.0
  I  I28  1  0.344  0.678  0.011  1.0
  I  I29  1  0.844  0.822  0.011  1.0
  I  I30  1  0.844  0.822  0.489  1.0
  I  I31  1  0.435  0.952  0.250  1.0
  N  N32  1  0.989  0.068  0.750  1.0
  N  N33  1  0.852  0.165  0.250  1.0
  N  N34  1  0.352  0.335  0.250  1.0
  N  N35  1  0.489  0.432  0.750  1.0
  N  N36  1  0.511  0.568  0.250  1.0
  N  N37  1  0.648  0.665  0.750  1.0
  N  N38  1  0.148  0.835  0.750  1.0
  N  N39  1  0.011  0.932  0.250  1.0
[/CIF]
.
The structure described by PbCN2H3I3 crystallizes in the orthorhombic Pnma space group. Pb(1) is bonded to two equivalent I(1) and four equivalent I(2) atoms to form corner-sharing PbI6 octahedra. The corner-sharing octahedral tilt angles range from 24-37°. 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 tetrahedral geometry to one C(1), one H(1), and two equivalent H(2) atoms. In the second N site, N(2) is bonded in a single-bond geometry to one C(1) atom. There are two inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one N(1) and one I(1) atom. In the second H site, H(2) is bonded in a single-bond geometry to one N(1) atom. There are two inequivalent I sites. In the first I site, I(1) is bonded in a 3-coordinate geometry to two equivalent Pb(1) and one H(1) atom. In the second I site, I(2) is bonded in a 3-coordinate geometry to two equivalent Pb(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_H3PbCI3N2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.146
_cell_length_b   9.449
_cell_length_c   12.971
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   998.334
_cell_formula_units_Z   4
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
  H  H0  1  0.857  0.055  0.750  1.0
  H  H1  1  0.024  0.126  0.683  1.0
  H  H2  1  0.024  0.126  0.817  1.0
  H  H3  1  0.524  0.374  0.817  1.0
  H  H4  1  0.524  0.374  0.683  1.0
  H  H5  1  0.357  0.445  0.750  1.0
  H  H6  1  0.643  0.555  0.250  1.0
  H  H7  1  0.476  0.626  0.183  1.0
  H  H8  1  0.476  0.626  0.317  1.0
  H  H9  1  0.976  0.874  0.317  1.0
  H  H10  1  0.976  0.874  0.183  1.0
  H  H11  1  0.143  0.945  0.250  1.0
  Pb  Pb12  1  0.000  0.500  0.000  1.0
  Pb  Pb13  1  0.000  0.500  0.500  1.0
  Pb  Pb14  1  0.500  0.000  0.000  1.0
  Pb  Pb15  1  0.500  0.000  0.500  1.0
  C  C16  1  0.929  0.061  0.250  1.0
  C  C17  1  0.429  0.439  0.250  1.0
  C  C18  1  0.571  0.561  0.750  1.0
  C  C19  1  0.071  0.939  0.750  1.0
  I  I20  1  0.565  0.048  0.750  1.0
  I  I21  1  0.156  0.178  0.989  1.0
  I  I22  1  0.156  0.178  0.511  1.0
  I  I23  1  0.656  0.322  0.989  1.0
  I  I24  1  0.656  0.322  0.511  1.0
  I  I25  1  0.065  0.452  0.750  1.0
  I  I26  1  0.935  0.548  0.250  1.0
  I  I27  1  0.344  0.678  0.489  1.0
  I  I28  1  0.344  0.678  0.011  1.0
  I  I29  1  0.844  0.822  0.011  1.0
  I  I30  1  0.844  0.822  0.489  1.0
  I  I31  1  0.435  0.952  0.250  1.0
  N  N32  1  0.989  0.068  0.750  1.0
  N  N33  1  0.852  0.165  0.250  1.0
  N  N34  1  0.352  0.335  0.250  1.0
  N  N35  1  0.489  0.432  0.750  1.0
  N  N36  1  0.511  0.568  0.250  1.0
  N  N37  1  0.648  0.665  0.750  1.0
  N  N38  1  0.148  0.835  0.750  1.0
  N  N39  1  0.011  0.932  0.250  1.0
[/CIF]
.