#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2202389.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_2202389
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2003
_journal_volume  59
_journal_page_first  i145
_journal_page_last  i146
_publ_section_title
;
Diamminehexabromodiscandium(III)
;
loop_
_publ_author_name
  'Meyer, Gerd'
  'Cesur, Nazife'
  'Pantenburg, Ingo'
_chemical_formula_moiety  'Br6 H6 N2 Sc2'
_chemical_formula_sum  'Br6 H6 N2 Sc2'
_chemical_formula_structural  '[Sc2 Br6 (N H3)2]'
_chemical_formula_iupac  '[Sc2 Br6 (N H3)2]'
_chemical_formula_weight  603.45
_chemical_melting_point  unknown
_symmetry_cell_setting  'triclinic'
_symmetry_space_group_name_H-M  'P -1'
_symmetry_space_group_name_Hall  '-P 1'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, -y, -z'
_cell_length_a  7.392(2)
_cell_length_b  9.578(2)
_cell_length_c  9.551(2)
_cell_angle_alpha  73.07(2)
_cell_angle_beta  80.04(2)
_cell_angle_gamma  77.82(2)
_cell_volume  627.8(3)
_cell_formula_units_Z  2
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  3.192
_diffrn_ambient_temperature  293(2)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
  Sc1 0.0800(2) 0.94111(15) 0.69559(16) 0.0309(3) Uani d . 1 . . Sc
  Br11 -0.21509(14) 1.06539(10) 0.81959(11) 0.0490(2) Uani d . 1 . . Br
  Br12 0.09954(11) 1.16842(9) 0.45800(9) 0.0363(2) Uani d . 1 . . Br
  Br1 0.08889(10) 0.69948(9) 0.91996(9) 0.0350(2) Uani d . 1 . . Br
  Br2 0.40163(10) 0.79309(8) 0.58317(9) 0.0370(2) Uani d . 1 . . Br
  Sc2 0.4011(2) 0.55114(15) 0.80663(16) 0.0315(3) Uani d . 1 . . Sc
  Br21 0.41246(11) 0.32866(9) 1.04857(10) 0.0366(2) Uani d . 1 . . Br
  Br22 0.23220(14) 0.42413(10) 0.68373(11) 0.0479(2) Uani d . 1 . . Br
  N1 0.2690(11) 1.0360(8) 0.7911(9) 0.0495(19) Uani d . 1 . . N
  H1A 0.3872 1.0048 0.7601 0.115(19) Uiso calc R 1 . . H
  H1B 0.2504 1.0063 0.8890 0.115(19) Uiso calc R 1 . . H
  H1C 0.2442 1.1345 0.7618 0.115(19) Uiso calc R 1 . . H
  N2 0.6822(10) 0.4583(8) 0.7072(9) 0.0471(18) Uani d . 1 . . N
  H2A 0.7703 0.4899 0.7367 0.115(19) Uiso calc R 1 . . H
  H2B 0.6886 0.4883 0.6094 0.115(19) Uiso calc R 1 . . H
  H2C 0.6990 0.3598 0.7362 0.115(19) Uiso calc R 1 . . H
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
  Sc1 0.0288(6) 0.0323(7) 0.0310(7) 0.0000(5) -0.0082(5) -0.0085(6)
  Br11 0.0474(5) 0.0466(5) 0.0440(5) 0.0099(4) -0.0007(4) -0.0140(4)
  Br12 0.0387(4) 0.0343(4) 0.0369(5) -0.0102(3) -0.0139(3) -0.0027(3)
  Br1 0.0280(4) 0.0367(4) 0.0328(4) 0.0000(3) -0.0024(3) -0.0022(3)
  Br2 0.0287(4) 0.0386(5) 0.0337(5) 0.0007(3) -0.0019(3) 0.0001(4)
  Sc2 0.0300(6) 0.0308(7) 0.0313(7) -0.0003(5) -0.0078(5) -0.0055(6)
  Br21 0.0360(4) 0.0341(4) 0.0383(5) -0.0083(3) -0.0144(3) -0.0003(3)
  Br22 0.0609(6) 0.0459(5) 0.0434(5) -0.0131(4) -0.0148(4) -0.0141(4)
  N1 0.060(5) 0.044(4) 0.050(5) -0.012(3) -0.021(4) -0.011(3)
  N2 0.043(4) 0.045(4) 0.044(4) 0.009(3) -0.004(3) -0.010(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  Sc1 N1 . 2.252(7) yes
  Sc1 Br11 . 2.5316(18) yes
  Sc1 Br1 . 2.6548(18) yes
  Sc1 Br12 . 2.6555(19) yes
  Sc1 Br12 2_576 2.6779(17) no
  Sc1 Br2 . 2.7197(17) yes
  Br12 Sc1 2_576 2.6779(17) yes
  Br1 Sc2 . 2.6769(18) yes
  Br2 Sc2 . 2.6542(18) yes
  Sc2 N2 . 2.244(7) yes
  Sc2 Br22 . 2.5293(18) yes
  Sc2 Br21 . 2.6477(18) yes
  Sc2 Br21 2_667 2.7190(18) yes
  Br21 Sc2 2_667 2.7190(18) no
  N1 H1A . 0.8900 no
  N1 H1B . 0.8900 no
  N1 H1C . 0.8900 no
  N2 H2A . 0.8900 no
  N2 H2B . 0.8900 no
  N2 H2C . 0.8900 no