The crystal structure described by RuCNH6I3 crystallizes in the triclinic P1 space group. There are four inequivalent Ru sites. In the first Ru site, Ru(1) is bonded to one I(1), one I(11), one I(3), one I(5), one I(7), and one I(9) atom to form corner-sharing RuI6 octahedra. The corner-sharing octahedral tilt angles range from 1-3°. In the second Ru site, Ru(2) is bonded to one I(10), one I(12), one I(2), one I(4), one I(6), and one I(8) atom to form corner-sharing RuI6 octahedra. The corner-sharing octahedral tilt angles range from 1-5°. In the third Ru site, Ru(3) is bonded to one I(1), one I(10), one I(12), one I(3), one I(6), and one I(8) atom to form corner-sharing RuI6 octahedra. The corner-sharing octahedral tilt angles range from 1-3°. In the fourth Ru site, Ru(4) is bonded to one I(11), one I(2), one I(4), one I(5), one I(7), and one I(9) atom to form corner-sharing RuI6 octahedra. The corner-sharing octahedral tilt angles range from 1-5°. There are four inequivalent C sites. In the first C site, C(1) is bonded in a tetrahedral geometry to one N(1); one H(16); and two equivalent H(11,17,24) atoms. In the second C site, C(2) is bonded in a tetrahedral geometry to one N(2); one H(2,22); one H(6); and one H(7) atom. In the third C site, C(3) is bonded in a tetrahedral geometry to one N(3); one H(11,17,24); and two equivalent H(12,21) atoms. In the fourth C site, C(4) is bonded in a tetrahedral geometry to one N(4); one H(1); one H(2,22); and one H(23) atom. There are four inequivalent N sites. In the first N site, N(1) is bonded in a distorted tetrahedral geometry to one C(1), one H(18), one H(19), and one H(20) atom. In the second N site, N(2) is bonded in a distorted tetrahedral geometry to one C(2), one H(10), one H(8), and one H(9) atom. In the third N site, N(3) is bonded in a distorted tetrahedral geometry to one C(3), one H(13), one H(14), and one H(15) atom. In the fourth N site, N(4) is bonded in a distorted tetrahedral geometry to one C(4), one H(3), one H(4), and one H(5) atom. There are twenty inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(4) atom. In the second H site, H(2,22) is bonded in a single-bond geometry to one C(4) atom. In the third H site, H(3) is bonded in a single-bond geometry to one N(4) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one N(4) and one I(9) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one N(4) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(2) atom. In the seventh H site, H(7) is bonded in a single-bond geometry to one C(2) atom. In the eighth H site, H(8) is bonded in a single-bond geometry to one N(2) atom. In the ninth H site, H(9) is bonded in a single-bond geometry to one N(2) and one I(5) atom. In the tenth H site, H(10) is bonded in a single-bond geometry to one N(2) atom. In the eleventh H site, H(11,17,24) is bonded in a single-bond geometry to one C(3) atom. In the twelfth H site, H(12,21) is bonded in a single-bond geometry to one C(3) atom. In the thirteenth H site, H(13) is bonded in a single-bond geometry to one N(3) and one I(8) atom. In the fourteenth H site, H(14) is bonded in a single-bond geometry to one N(3) atom. In the fifteenth H site, H(15) is bonded in a single-bond geometry to one N(3) and one I(6) atom. In the sixteenth H site, H(16) is bonded in a single-bond geometry to one C(1) atom. In the seventeenth H site, H(18) is bonded in a single-bond geometry to one N(1) atom. In the eighteenth H site, H(19) is bonded in a single-bond geometry to one N(1) and one I(6) atom. In the nineteenth H site, H(20) is bonded in a single-bond geometry to one N(1) atom. In the twentieth H site, H(23) is bonded in a single-bond geometry to one C(4) atom. There are twelve inequivalent I sites. In the first I site, I(1) is bonded in a linear geometry to one Ru(1) and one Ru(3) atom. In the second I site, I(2) is bonded in a linear geometry to one Ru(2) and one Ru(4) atom. In the third I site, I(3) is bonded in a linear geometry to one Ru(1) and one Ru(3) atom. In the fourth I site, I(4) is bonded in a linear geometry to one Ru(2) and one Ru(4) atom. In the fifth I site, I(5) is bonded in a distorted T-shaped geometry to one Ru(1), one Ru(4), and one H(9) atom. In the sixth I site, I(6) is bonded in a 4-coordinate geometry to one Ru(2), one Ru(3), one H(15), and one H(19) atom. In the seventh I site, I(7) is bonded in a linear geometry to one Ru(1) and one Ru(4) atom. In the eighth I site, I(8) is bonded in a distorted T-shaped geometry to one Ru(2), one Ru(3), and one H(13) atom. In the ninth I site, I(9) is bonded in a distorted T-shaped geometry to one Ru(1), one Ru(4), and one H(4) atom. In the tenth I site, I(10) is bonded in a linear geometry to one Ru(2) and one Ru(3) atom. In the eleventh I site, I(11) is bonded in a distorted linear geometry to one Ru(1) and one Ru(4) atom. In the twelfth I site, I(12) is bonded in a linear geometry to one Ru(2) and one Ru(3) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_H6RuCI3N
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.299
_cell_length_b   8.258
_cell_length_c   11.665
_cell_angle_alpha   89.879
_cell_angle_beta   90.112
_cell_angle_gamma   89.453
_symmetry_Int_Tables_number   1
_cell_volume   799.355
_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  0.915  0.415  0.304  1.0
  H  H1  1  0.964  0.626  0.304  1.0
  H  H2  1  0.036  0.394  0.115  1.0
  H  H3  1  0.087  0.588  0.115  1.0
  H  H4  1  0.894  0.539  0.112  1.0
  H  H5  1  0.413  0.919  0.308  1.0
  H  H6  1  0.472  0.127  0.302  1.0
  H  H7  1  0.527  0.885  0.117  1.0
  H  H8  1  0.583  0.077  0.113  1.0
  H  H9  1  0.389  0.033  0.115  1.0
  H  H10  1  0.490  0.877  0.807  1.0
  H  H11  1  0.394  0.072  0.804  1.0
  H  H12  1  0.594  0.929  0.616  1.0
  H  H13  1  0.507  0.112  0.613  1.0
  H  H14  1  0.395  0.945  0.615  1.0
  H  H15  1  0.913  0.421  0.808  1.0
  H  H16  1  0.976  0.627  0.804  1.0
  H  H17  1  0.022  0.387  0.615  1.0
  H  H18  1  0.084  0.578  0.612  1.0
  H  H19  1  0.889  0.541  0.615  1.0
  H  H20  1  0.609  0.057  0.805  1.0
  H  H21  1  0.622  0.970  0.305  1.0
  H  H22  1  0.121  0.477  0.306  1.0
  H  H23  1  0.123  0.467  0.803  1.0
  Ru  Ru24  1  0.000  0.013  0.986  1.0
  Ru  Ru25  1  0.500  0.475  0.485  1.0
  Ru  Ru26  1  0.997  0.008  0.487  1.0
  Ru  Ru27  1  0.498  0.497  0.986  1.0
  C  C28  1  0.003  0.504  0.775  1.0
  C  C29  1  0.501  0.004  0.275  1.0
  C  C30  1  0.498  0.001  0.775  1.0
  C  C31  1  0.001  0.506  0.274  1.0
  I  I32  1  0.997  0.009  0.743  1.0
  I  I33  1  0.499  0.502  0.243  1.0
  I  I34  1  0.002  0.002  0.229  1.0
  I  I35  1  0.502  0.484  0.730  1.0
  I  I36  1  0.741  0.257  0.989  1.0
  I  I37  1  0.237  0.761  0.487  1.0
  I  I38  1  0.257  0.259  0.986  1.0
  I  I39  1  0.759  0.763  0.486  1.0
  I  I40  1  0.257  0.742  0.980  1.0
  I  I41  1  0.755  0.244  0.481  1.0
  I  I42  1  0.736  0.737  0.982  1.0
  I  I43  1  0.239  0.243  0.482  1.0
  N  N44  1  0.999  0.501  0.648  1.0
  N  N45  1  0.499  0.999  0.148  1.0
  N  N46  1  0.499  0.997  0.648  1.0
  N  N47  1  0.004  0.506  0.148  1.0
[/CIF]
.
The crystal structure described by RuCNH6I3 crystallizes in the triclinic P1 space group. There are four inequivalent Ru sites. In the first Ru site, Ru(1) is bonded to one I(1), one I(11), one I(3), one I(5), one I(7), and one I(9) atom to form corner-sharing RuI6 octahedra. The corner-sharing octahedral tilt angles range from 1-3°. In the second Ru site, Ru(2) is bonded to one I(10), one I(12), one I(2), one I(4), one I(6), and one I(8) atom to form corner-sharing RuI6 octahedra. The corner-sharing octahedral tilt angles range from 1-5°. In the third Ru site, Ru(3) is bonded to one I(1), one I(10), one I(12), one I(3), one I(6), and one I(8) atom to form corner-sharing RuI6 octahedra. The corner-sharing octahedral tilt angles range from 1-3°. In the fourth Ru site, Ru(4) is bonded to one I(11), one I(2), one I(4), one I(5), one I(7), and one I(9) atom to form corner-sharing RuI6 octahedra. The corner-sharing octahedral tilt angles range from 1-5°. There are four inequivalent C sites. In the first C site, C(1) is bonded in a tetrahedral geometry to one N(1); one H(16); and two equivalent H(11,17,24) atoms. In the second C site, C(2) is bonded in a tetrahedral geometry to one N(2); one H(2,22); one H(6); and one H(7) atom. In the third C site, C(3) is bonded in a tetrahedral geometry to one N(3); one H(11,17,24); and two equivalent H(12,21) atoms. In the fourth C site, C(4) is bonded in a tetrahedral geometry to one N(4); one H(1); one H(2,22); and one H(23) atom. There are four inequivalent N sites. In the first N site, N(1) is bonded in a distorted tetrahedral geometry to one C(1), one H(18), one H(19), and one H(20) atom. In the second N site, N(2) is bonded in a distorted tetrahedral geometry to one C(2), one H(10), one H(8), and one H(9) atom. In the third N site, N(3) is bonded in a distorted tetrahedral geometry to one C(3), one H(13), one H(14), and one H(15) atom. In the fourth N site, N(4) is bonded in a distorted tetrahedral geometry to one C(4), one H(3), one H(4), and one H(5) atom. There are twenty inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(4) atom. In the second H site, H(2,22) is bonded in a single-bond geometry to one C(4) atom. In the third H site, H(3) is bonded in a single-bond geometry to one N(4) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one N(4) and one I(9) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one N(4) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(2) atom. In the seventh H site, H(7) is bonded in a single-bond geometry to one C(2) atom. In the eighth H site, H(8) is bonded in a single-bond geometry to one N(2) atom. In the ninth H site, H(9) is bonded in a single-bond geometry to one N(2) and one I(5) atom. In the tenth H site, H(10) is bonded in a single-bond geometry to one N(2) atom. In the eleventh H site, H(11,17,24) is bonded in a single-bond geometry to one C(3) atom. In the twelfth H site, H(12,21) is bonded in a single-bond geometry to one C(3) atom. In the thirteenth H site, H(13) is bonded in a single-bond geometry to one N(3) and one I(8) atom. In the fourteenth H site, H(14) is bonded in a single-bond geometry to one N(3) atom. In the fifteenth H site, H(15) is bonded in a single-bond geometry to one N(3) and one I(6) atom. In the sixteenth H site, H(16) is bonded in a single-bond geometry to one C(1) atom. In the seventeenth H site, H(18) is bonded in a single-bond geometry to one N(1) atom. In the eighteenth H site, H(19) is bonded in a single-bond geometry to one N(1) and one I(6) atom. In the nineteenth H site, H(20) is bonded in a single-bond geometry to one N(1) atom. In the twentieth H site, H(23) is bonded in a single-bond geometry to one C(4) atom. There are twelve inequivalent I sites. In the first I site, I(1) is bonded in a linear geometry to one Ru(1) and one Ru(3) atom. In the second I site, I(2) is bonded in a linear geometry to one Ru(2) and one Ru(4) atom. In the third I site, I(3) is bonded in a linear geometry to one Ru(1) and one Ru(3) atom. In the fourth I site, I(4) is bonded in a linear geometry to one Ru(2) and one Ru(4) atom. In the fifth I site, I(5) is bonded in a distorted T-shaped geometry to one Ru(1), one Ru(4), and one H(9) atom. In the sixth I site, I(6) is bonded in a 4-coordinate geometry to one Ru(2), one Ru(3), one H(15), and one H(19) atom. In the seventh I site, I(7) is bonded in a linear geometry to one Ru(1) and one Ru(4) atom. In the eighth I site, I(8) is bonded in a distorted T-shaped geometry to one Ru(2), one Ru(3), and one H(13) atom. In the ninth I site, I(9) is bonded in a distorted T-shaped geometry to one Ru(1), one Ru(4), and one H(4) atom. In the tenth I site, I(10) is bonded in a linear geometry to one Ru(2) and one Ru(3) atom. In the eleventh I site, I(11) is bonded in a distorted linear geometry to one Ru(1) and one Ru(4) atom. In the twelfth I site, I(12) is bonded in a linear geometry to one Ru(2) and one Ru(3) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_H6RuCI3N
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.299
_cell_length_b   8.258
_cell_length_c   11.665
_cell_angle_alpha   89.879
_cell_angle_beta   90.112
_cell_angle_gamma   89.453
_symmetry_Int_Tables_number   1
_cell_volume   799.355
_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  0.915  0.415  0.304  1.0
  H  H1  1  0.964  0.626  0.304  1.0
  H  H2  1  0.036  0.394  0.115  1.0
  H  H3  1  0.087  0.588  0.115  1.0
  H  H4  1  0.894  0.539  0.112  1.0
  H  H5  1  0.413  0.919  0.308  1.0
  H  H6  1  0.472  0.127  0.302  1.0
  H  H7  1  0.527  0.885  0.117  1.0
  H  H8  1  0.583  0.077  0.113  1.0
  H  H9  1  0.389  0.033  0.115  1.0
  H  H10  1  0.490  0.877  0.807  1.0
  H  H11  1  0.394  0.072  0.804  1.0
  H  H12  1  0.594  0.929  0.616  1.0
  H  H13  1  0.507  0.112  0.613  1.0
  H  H14  1  0.395  0.945  0.615  1.0
  H  H15  1  0.913  0.421  0.808  1.0
  H  H16  1  0.976  0.627  0.804  1.0
  H  H17  1  0.022  0.387  0.615  1.0
  H  H18  1  0.084  0.578  0.612  1.0
  H  H19  1  0.889  0.541  0.615  1.0
  H  H20  1  0.609  0.057  0.805  1.0
  H  H21  1  0.622  0.970  0.305  1.0
  H  H22  1  0.121  0.477  0.306  1.0
  H  H23  1  0.123  0.467  0.803  1.0
  Ru  Ru24  1  0.000  0.013  0.986  1.0
  Ru  Ru25  1  0.500  0.475  0.485  1.0
  Ru  Ru26  1  0.997  0.008  0.487  1.0
  Ru  Ru27  1  0.498  0.497  0.986  1.0
  C  C28  1  0.003  0.504  0.775  1.0
  C  C29  1  0.501  0.004  0.275  1.0
  C  C30  1  0.498  0.001  0.775  1.0
  C  C31  1  0.001  0.506  0.274  1.0
  I  I32  1  0.997  0.009  0.743  1.0
  I  I33  1  0.499  0.502  0.243  1.0
  I  I34  1  0.002  0.002  0.229  1.0
  I  I35  1  0.502  0.484  0.730  1.0
  I  I36  1  0.741  0.257  0.989  1.0
  I  I37  1  0.237  0.761  0.487  1.0
  I  I38  1  0.257  0.259  0.986  1.0
  I  I39  1  0.759  0.763  0.486  1.0
  I  I40  1  0.257  0.742  0.980  1.0
  I  I41  1  0.755  0.244  0.481  1.0
  I  I42  1  0.736  0.737  0.982  1.0
  I  I43  1  0.239  0.243  0.482  1.0
  N  N44  1  0.999  0.501  0.648  1.0
  N  N45  1  0.499  0.999  0.148  1.0
  N  N46  1  0.499  0.997  0.648  1.0
  N  N47  1  0.004  0.506  0.148  1.0
[/CIF]
.