#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2202313.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_2202313
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2003
_journal_volume  59
_journal_page_first  i110
_journal_page_last  i111
_publ_section_title
;
Triamminetrichloroindium(III), [InCl~3~(NH~3~)~3~]
;
loop_
_publ_author_name
  'Bremm, Stephan'
  'Meyer, Gerd'
_chemical_formula_moiety  '[In(NH~3~)~4~Cl~2~]^+^ , [In(NH~3~)~2~Cl~4~]^-^'
_chemical_formula_sum  'H18 Cl6 In2 N6'
_chemical_formula_iupac  '2[In Cl3 (N H3)3]'
_chemical_formula_weight  544.54
_symmetry_cell_setting  triclinic
_symmetry_space_group_name_H-M  'P -1'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, -y, -z'
_cell_length_a  5.8652(15)
_cell_length_b  6.8130(18)
_cell_length_c  9.794(2)
_cell_angle_alpha  86.14(3)
_cell_angle_beta  86.68(3)
_cell_angle_gamma  85.26(3)
_cell_volume  388.59(17)
_cell_formula_units_Z  1
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  2.327
_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
  In1 0.0000 0.5000 0.0000 0.02408(19) Uani d S 1 . . In
  In2 0.5000 0.0000 0.5000 0.02292(18) Uani d S 1 . . In
  Cl1 -0.2706(2) 0.00305(19) 0.27341(11) 0.0342(3) Uani d . 1 . . Cl
  Cl2 -0.2624(2) 0.69134(17) 0.58217(13) 0.0361(3) Uani d . 1 . . Cl
  Cl3 0.28373(19) 0.70997(17) 0.08736(12) 0.0326(3) Uani d . 1 . . Cl
  N1 0.7470(7) 0.1896(6) 0.5817(4) 0.0301(8) Uani d . 1 . . N
  H1A 0.7116 0.3152 0.5545 0.045 Uiso calc R 1 . . H
  H1B 0.8884 0.1528 0.5502 0.045 Uiso calc R 1 . . H
  H1C 0.7395 0.1763 0.6728 0.045 Uiso calc R 1 . . H
  N2 0.7969(7) 0.7762(6) 0.9238(5) 0.0342(8) Uani d . 1 . . N
  H2A 0.7155 0.7495 0.8544 0.051 Uiso calc R 1 . . H
  H2B 0.8920 0.8676 0.8956 0.051 Uiso calc R 1 . . H
  H2C 0.7027 0.8209 0.9914 0.051 Uiso calc R 1 . . H
  N3 0.1954(7) 0.4972(6) 0.7946(4) 0.0333(8) Uani d . 1 . . N
  H3A 0.2994 0.5857 0.7905 0.050 Uiso calc R 1 . . H
  H3B 0.0986 0.5271 0.7282 0.050 Uiso calc R 1 . . H
  H3C 0.2652 0.3777 0.7841 0.050 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
  In1 0.0245(2) 0.0224(3) 0.0253(3) -0.00095(17) -0.00252(15) -0.00183(16)
  In2 0.0231(2) 0.0210(2) 0.0250(3) -0.00240(16) -0.00260(15) -0.00150(16)
  Cl1 0.0376(6) 0.0348(6) 0.0299(5) -0.0048(5) 0.0052(4) -0.0026(5)
  Cl2 0.0360(6) 0.0267(5) 0.0448(6) 0.0026(5) -0.0098(5) 0.0024(5)
  Cl3 0.0313(5) 0.0334(6) 0.0351(5) -0.0077(5) -0.0045(4) -0.0071(4)
  N1 0.0292(18) 0.0283(19) 0.0341(18) -0.0049(16) -0.0037(15) -0.0067(16)
  N2 0.0328(19) 0.0251(18) 0.043(2) 0.0031(17) -0.0014(17) -0.0001(17)
  N3 0.0342(19) 0.032(2) 0.0326(19) 0.0001(17) 0.0031(16) -0.0048(17)
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
  In1 N2 1_454 2.250(4) ?
  In1 N2 2_666 2.250(4) ?
  In1 N3 1_554 2.258(4) ?
  In1 N3 2_566 2.258(4) ?
  In1 Cl3 2_565 2.5043(12) ?
  In1 Cl3 . 2.5043(12) ?
  In2 N1 2_656 2.234(3) ?
  In2 N1 . 2.234(3) ?
  In2 Cl1 1_655 2.5276(14) ?
  In2 Cl1 2_556 2.5276(14) ?
  In2 Cl2 1_645 2.5355(15) ?
  In2 Cl2 2_566 2.5355(15) ?
  Cl1 In2 1_455 2.5276(14) ?
  Cl2 In2 1_465 2.5355(15) ?
  N1 H1A . 0.8900 ?
  N1 H1B . 0.8900 ?
  N1 H1C . 0.8900 ?
  N2 In1 1_656 2.250(4) ?
  N2 H2A . 0.8900 ?
  N2 H2B . 0.8900 ?
  N2 H2C . 0.8900 ?
  N3 In1 1_556 2.258(4) ?
  N3 H3A . 0.8900 ?
  N3 H3B . 0.8900 ?
  N3 H3C . 0.8900 ?