#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2202388.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_2202388
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2003
_journal_volume  59
_journal_page_first  i142
_journal_page_last  i144
_publ_section_title
;
Tetraamminehexabromodiscandium(III)
;
loop_
_publ_author_name
  'Meyer, Gerd'
  'Cesur, Nazife'
  'Bremm, Stephan'
_chemical_formula_moiety  'Br6 H12 N4 Sc2'
_chemical_formula_sum  'Br6 H12 N4 Sc2'
_chemical_formula_structural  '[Sc2 Br6 (N H3)4]'
_chemical_formula_iupac  '[Sc2 Br6 (N H3)4]'
_chemical_formula_weight  637.52
_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  7.211(2)
_cell_length_b  10.157(3)
_cell_length_c  11.350(3)
_cell_angle_alpha  105.39(2)
_cell_angle_beta  90.76(2)
_cell_angle_gamma  109.85(2)
_cell_volume  749.0(4)
_cell_formula_units_Z  2
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  2.827
_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
  Br21 0.1258(2) 0.40251(16) 0.34540(12) 0.0546(4) Uani d . 1 . . Br
  Br11 -0.14637(19) -0.42322(15) 0.13769(11) 0.0521(4) Uani d . 1 . . Br
  Br1 -0.0130(2) -0.01176(15) 0.24330(12) 0.0481(3) Uani d . 1 . . Br
  Br2 0.5115(2) 0.02968(14) 0.25850(12) 0.0486(4) Uani d . 1 . . Br
  Br23 0.33607(19) 0.22062(15) 0.53367(11) 0.0511(4) Uani d . 1 . . Br
  Br22 0.3424(2) 0.22896(17) 0.07698(11) 0.0558(4) Uani d . 1 . . Br
  Sc1 0.1727(3) -0.2021(3) 0.1969(2) 0.0415(5) Uani d . 1 . . Sc
  Sc2 0.3187(3) 0.2260(3) 0.3042(2) 0.0394(5) Uani d . 1 . . Sc
  N13 0.1770(14) -0.1951(11) 0.3998(8) 0.052(3) Uani d . 1 . . N
  H13A 0.2940 -0.1334 0.4400 0.117(16) Uiso calc R 1 . . H
  H13B 0.1576 -0.2840 0.4066 0.117(16) Uiso calc R 1 . . H
  H13C 0.0812 -0.1653 0.4317 0.117(16) Uiso calc R 1 . . H
  N11 0.1814(14) -0.1890(11) 0.0005(8) 0.051(3) Uani d . 1 . . N
  H11A 0.3022 -0.1796 -0.0215 0.117(16) Uiso calc R 1 . . H
  H11B 0.1524 -0.1121 -0.0047 0.117(16) Uiso calc R 1 . . H
  H11C 0.0930 -0.2701 -0.0494 0.117(16) Uiso calc R 1 . . H
  N21 0.6158(15) 0.3995(11) 0.3506(9) 0.052(3) Uani d . 1 . . N
  H21A 0.6266 0.4603 0.3051 0.117(16) Uiso calc R 1 . . H
  H21B 0.7083 0.3593 0.3356 0.117(16) Uiso calc R 1 . . H
  H21C 0.6320 0.4487 0.4299 0.117(16) Uiso calc R 1 . . H
  N12 0.3669(15) -0.3404(11) 0.1667(8) 0.053(3) Uani d . 1 . . N
  H12A 0.2912 -0.4341 0.1522 0.117(16) Uiso calc R 1 . . H
  H12B 0.4524 -0.3132 0.2335 0.117(16) Uiso calc R 1 . . H
  H12C 0.4334 -0.3283 0.1025 0.117(16) 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
  Br21 0.0542(9) 0.0524(9) 0.0616(8) 0.0289(7) 0.0031(6) 0.0107(7)
  Br11 0.0482(8) 0.0467(8) 0.0525(7) 0.0078(7) 0.0048(6) 0.0116(6)
  Br1 0.0359(6) 0.0443(8) 0.0604(8) 0.0142(6) 0.0044(5) 0.0090(6)
  Br2 0.0362(6) 0.0433(8) 0.0626(8) 0.0160(6) 0.0046(5) 0.0068(6)
  Br23 0.0578(8) 0.0577(9) 0.0392(6) 0.0215(7) 0.0062(6) 0.0148(6)
  Br22 0.0556(8) 0.0706(10) 0.0404(7) 0.0194(7) 0.0068(6) 0.0185(6)
  Sc1 0.0406(12) 0.0385(13) 0.0446(10) 0.0144(10) 0.0057(9) 0.0101(10)
  Sc2 0.0378(11) 0.0396(13) 0.0396(10) 0.0141(10) 0.0045(8) 0.0090(9)
  N13 0.044(6) 0.059(7) 0.054(6) 0.017(5) 0.006(5) 0.019(5)
  N11 0.050(6) 0.049(7) 0.047(6) 0.012(5) 0.004(4) 0.010(5)
  N21 0.052(7) 0.047(6) 0.054(6) 0.014(5) 0.012(5) 0.011(5)
  N12 0.067(7) 0.045(6) 0.058(6) 0.035(5) 0.013(5) 0.013(5)
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
  Br21 Sc2 . 2.575(3) yes
  Br11 Sc1 . 2.538(3) yes
  Br1 Sc1 . 2.654(3) yes
  Br1 Sc2 . 2.679(3) yes
  Br2 Sc1 . 2.679(3) yes
  Br2 Sc2 . 2.745(3) yes
  Br23 Sc2 . 2.622(3) yes
  Br22 Sc2 . 2.594(3) yes
  Sc1 N11 . 2.269(9) yes
  Sc1 N12 . 2.269(9) yes
  Sc1 N13 . 2.284(10) yes
  Sc2 N21 . 2.211(10) yes
  N13 H13A . 0.8900 no
  N13 H13B . 0.8900 no
  N13 H13C . 0.8900 no
  N11 H11A . 0.8900 no
  N11 H11B . 0.8900 no
  N11 H11C . 0.8900 no
  N21 H21A . 0.8900 no
  N21 H21B . 0.8900 no
  N21 H21C . 0.8900 no
  N12 H12A . 0.8900 no
  N12 H12B . 0.8900 no
  N12 H12C . 0.8900 no