The structure described by ScN2H6Br3 is Indium-like structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two ScN2H6Br3 clusters. There are two inequivalent Sc sites. In the first Sc site, Sc(1) is bonded to one N(1), one N(2), one N(3), one Br(1), one Br(3), and one Br(4) atom to form edge-sharing ScBr3N3 octahedra. In the second Sc site, Sc(2) is bonded to one N(4), one Br(2), one Br(3), one Br(4), one Br(5), and one Br(6) atom to form edge-sharing ScBr5N octahedra. There are four inequivalent N sites. In the first N site, N(1) is bonded in a distorted trigonal non-coplanar geometry to one Sc(1), one H(1), one H(4), and one H(5) atom. In the second N site, N(2) is bonded in a distorted trigonal non-coplanar geometry to one Sc(1), one H(2), one H(3), and one H(6) atom. In the third N site, N(3) is bonded in a distorted trigonal non-coplanar geometry to one Sc(1), one H(11), one H(12), and one H(8) atom. In the fourth N site, N(4) is bonded in a distorted trigonal non-coplanar geometry to one Sc(2), one H(10), one H(7), and one H(9) atom. There are twelve inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one N(1) atom. In the second H site, H(2) is bonded in a single-bond geometry to one N(2) atom. In the third H site, H(3) is bonded in a single-bond geometry to one N(2) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one N(1) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one N(1) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one N(2) atom. In the seventh H site, H(7) is bonded in a single-bond geometry to one N(4) atom. In the eighth H site, H(8) is bonded in a single-bond geometry to one N(3) atom. In the ninth H site, H(9) is bonded in a single-bond geometry to one N(4) atom. In the tenth H site, H(10) is bonded in a single-bond geometry to one N(4) atom. In the eleventh H site, H(11) is bonded in a single-bond geometry to one N(3) atom. In the twelfth H site, H(12) is bonded in a single-bond geometry to one N(3) atom. There are six inequivalent Br sites. In the first Br site, Br(1) is bonded in a single-bond geometry to one Sc(1) atom. In the second Br site, Br(2) is bonded in a single-bond geometry to one Sc(2) atom. In the third Br site, Br(3) is bonded in an L-shaped geometry to one Sc(1) and one Sc(2) atom. In the fourth Br site, Br(4) is bonded in an L-shaped geometry to one Sc(1) and one Sc(2) atom. In the fifth Br site, Br(5) is bonded in a single-bond geometry to one Sc(2) atom. In the sixth Br site, Br(6) is bonded in a single-bond geometry to one Sc(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_ScH6Br3N2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.347
_cell_length_b   10.339
_cell_length_c   11.584
_cell_angle_alpha   105.488
_cell_angle_beta   90.777
_cell_angle_gamma   109.705
_symmetry_Int_Tables_number   1
_cell_volume   793.068
_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
  Sc  Sc0  1  0.168  0.799  0.198  1.0
  Sc  Sc1  1  0.312  0.223  0.304  1.0
  Sc  Sc2  1  0.688  0.777  0.696  1.0
  Sc  Sc3  1  0.832  0.201  0.802  1.0
  H  H4  1  0.069  0.837  0.435  1.0
  H  H5  1  0.150  0.897  0.995  1.0
  H  H6  1  0.083  0.721  0.945  1.0
  H  H7  1  0.155  0.705  0.407  1.0
  H  H8  1  0.307  0.873  0.445  1.0
  H  H9  1  0.317  0.821  0.976  1.0
  H  H10  1  0.281  0.645  0.666  1.0
  H  H11  1  0.283  0.556  0.151  1.0
  H  H12  1  0.364  0.545  0.561  1.0
  H  H13  1  0.371  0.533  0.700  1.0
  H  H14  1  0.441  0.673  0.095  1.0
  H  H15  1  0.462  0.691  0.241  1.0
  H  H16  1  0.538  0.309  0.759  1.0
  H  H17  1  0.559  0.327  0.905  1.0
  H  H18  1  0.629  0.467  0.300  1.0
  H  H19  1  0.636  0.455  0.439  1.0
  H  H20  1  0.717  0.444  0.849  1.0
  H  H21  1  0.719  0.355  0.334  1.0
  H  H22  1  0.683  0.179  0.024  1.0
  H  H23  1  0.693  0.127  0.555  1.0
  H  H24  1  0.845  0.295  0.593  1.0
  H  H25  1  0.917  0.279  0.055  1.0
  H  H26  1  0.850  0.103  0.005  1.0
  H  H27  1  0.931  0.163  0.565  1.0
  Br  Br28  1  0.145  0.422  0.862  1.0
  Br  Br29  1  0.127  0.402  0.345  1.0
  Br  Br30  1  0.014  0.012  0.757  1.0
  Br  Br31  1  0.492  0.971  0.742  1.0
  Br  Br32  1  0.336  0.220  0.533  1.0
  Br  Br33  1  0.343  0.229  0.078  1.0
  Br  Br34  1  0.657  0.771  0.922  1.0
  Br  Br35  1  0.664  0.780  0.467  1.0
  Br  Br36  1  0.508  0.029  0.258  1.0
  Br  Br37  1  0.986  0.988  0.243  1.0
  Br  Br38  1  0.873  0.598  0.655  1.0
  Br  Br39  1  0.855  0.578  0.138  1.0
  N  N40  1  0.177  0.805  0.396  1.0
  N  N41  1  0.182  0.811  0.004  1.0
  N  N42  1  0.362  0.663  0.168  1.0
  N  N43  1  0.390  0.604  0.650  1.0
  N  N44  1  0.610  0.396  0.350  1.0
  N  N45  1  0.638  0.337  0.832  1.0
  N  N46  1  0.818  0.189  0.996  1.0
  N  N47  1  0.823  0.195  0.604  1.0
[/CIF]
.
The structure described by ScN2H6Br3 is Indium-like structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two ScN2H6Br3 clusters. There are two inequivalent Sc sites. In the first Sc site, Sc(1) is bonded to one N(1), one N(2), one N(3), one Br(1), one Br(3), and one Br(4) atom to form edge-sharing ScBr3N3 octahedra. In the second Sc site, Sc(2) is bonded to one N(4), one Br(2), one Br(3), one Br(4), one Br(5), and one Br(6) atom to form edge-sharing ScBr5N octahedra. There are four inequivalent N sites. In the first N site, N(1) is bonded in a distorted trigonal non-coplanar geometry to one Sc(1), one H(1), one H(4), and one H(5) atom. In the second N site, N(2) is bonded in a distorted trigonal non-coplanar geometry to one Sc(1), one H(2), one H(3), and one H(6) atom. In the third N site, N(3) is bonded in a distorted trigonal non-coplanar geometry to one Sc(1), one H(11), one H(12), and one H(8) atom. In the fourth N site, N(4) is bonded in a distorted trigonal non-coplanar geometry to one Sc(2), one H(10), one H(7), and one H(9) atom. There are twelve inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one N(1) atom. In the second H site, H(2) is bonded in a single-bond geometry to one N(2) atom. In the third H site, H(3) is bonded in a single-bond geometry to one N(2) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one N(1) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one N(1) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one N(2) atom. In the seventh H site, H(7) is bonded in a single-bond geometry to one N(4) atom. In the eighth H site, H(8) is bonded in a single-bond geometry to one N(3) atom. In the ninth H site, H(9) is bonded in a single-bond geometry to one N(4) atom. In the tenth H site, H(10) is bonded in a single-bond geometry to one N(4) atom. In the eleventh H site, H(11) is bonded in a single-bond geometry to one N(3) atom. In the twelfth H site, H(12) is bonded in a single-bond geometry to one N(3) atom. There are six inequivalent Br sites. In the first Br site, Br(1) is bonded in a single-bond geometry to one Sc(1) atom. In the second Br site, Br(2) is bonded in a single-bond geometry to one Sc(2) atom. In the third Br site, Br(3) is bonded in an L-shaped geometry to one Sc(1) and one Sc(2) atom. In the fourth Br site, Br(4) is bonded in an L-shaped geometry to one Sc(1) and one Sc(2) atom. In the fifth Br site, Br(5) is bonded in a single-bond geometry to one Sc(2) atom. In the sixth Br site, Br(6) is bonded in a single-bond geometry to one Sc(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_ScH6Br3N2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.347
_cell_length_b   10.339
_cell_length_c   11.584
_cell_angle_alpha   105.488
_cell_angle_beta   90.777
_cell_angle_gamma   109.705
_symmetry_Int_Tables_number   1
_cell_volume   793.068
_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
  Sc  Sc0  1  0.168  0.799  0.198  1.0
  Sc  Sc1  1  0.312  0.223  0.304  1.0
  Sc  Sc2  1  0.688  0.777  0.696  1.0
  Sc  Sc3  1  0.832  0.201  0.802  1.0
  H  H4  1  0.069  0.837  0.435  1.0
  H  H5  1  0.150  0.897  0.995  1.0
  H  H6  1  0.083  0.721  0.945  1.0
  H  H7  1  0.155  0.705  0.407  1.0
  H  H8  1  0.307  0.873  0.445  1.0
  H  H9  1  0.317  0.821  0.976  1.0
  H  H10  1  0.281  0.645  0.666  1.0
  H  H11  1  0.283  0.556  0.151  1.0
  H  H12  1  0.364  0.545  0.561  1.0
  H  H13  1  0.371  0.533  0.700  1.0
  H  H14  1  0.441  0.673  0.095  1.0
  H  H15  1  0.462  0.691  0.241  1.0
  H  H16  1  0.538  0.309  0.759  1.0
  H  H17  1  0.559  0.327  0.905  1.0
  H  H18  1  0.629  0.467  0.300  1.0
  H  H19  1  0.636  0.455  0.439  1.0
  H  H20  1  0.717  0.444  0.849  1.0
  H  H21  1  0.719  0.355  0.334  1.0
  H  H22  1  0.683  0.179  0.024  1.0
  H  H23  1  0.693  0.127  0.555  1.0
  H  H24  1  0.845  0.295  0.593  1.0
  H  H25  1  0.917  0.279  0.055  1.0
  H  H26  1  0.850  0.103  0.005  1.0
  H  H27  1  0.931  0.163  0.565  1.0
  Br  Br28  1  0.145  0.422  0.862  1.0
  Br  Br29  1  0.127  0.402  0.345  1.0
  Br  Br30  1  0.014  0.012  0.757  1.0
  Br  Br31  1  0.492  0.971  0.742  1.0
  Br  Br32  1  0.336  0.220  0.533  1.0
  Br  Br33  1  0.343  0.229  0.078  1.0
  Br  Br34  1  0.657  0.771  0.922  1.0
  Br  Br35  1  0.664  0.780  0.467  1.0
  Br  Br36  1  0.508  0.029  0.258  1.0
  Br  Br37  1  0.986  0.988  0.243  1.0
  Br  Br38  1  0.873  0.598  0.655  1.0
  Br  Br39  1  0.855  0.578  0.138  1.0
  N  N40  1  0.177  0.805  0.396  1.0
  N  N41  1  0.182  0.811  0.004  1.0
  N  N42  1  0.362  0.663  0.168  1.0
  N  N43  1  0.390  0.604  0.650  1.0
  N  N44  1  0.610  0.396  0.350  1.0
  N  N45  1  0.638  0.337  0.832  1.0
  N  N46  1  0.818  0.189  0.996  1.0
  N  N47  1  0.823  0.195  0.604  1.0
[/CIF]
.