#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2202590.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_2202590
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2003
_journal_volume  59
_journal_page_first  m1107
_journal_page_last  m1109
_publ_section_title
;
Trichloro(2,6-di-2-pyridylpyridine-\k^3^N)indium(III)
;
loop_
_publ_author_name
  'Butcher, Ray J.'
  'George, C.'
  'Muratore, Nicole'
  'Purdy, Andrew P.'
_chemical_formula_moiety  'C15 H11 Cl3 In N3'
_chemical_formula_sum  'C15 H11 Cl3 In N3'
_chemical_formula_iupac  '[In Cl3 (C15 H11 N3)]'
_chemical_formula_weight  454.44
_symmetry_cell_setting  Monoclinic
_symmetry_space_group_name_H-M  'P 21/n'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x+1/2, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x-1/2, -y-1/2, z-1/2'
_cell_length_a  8.4662(6)
_cell_length_b  14.1130(9)
_cell_length_c  14.1329(10)
_cell_angle_alpha  90.00
_cell_angle_beta  106.2530(10)
_cell_angle_gamma  90.00
_cell_volume  1621.16(19)
_cell_formula_units_Z  4
_cell_measurement_temperature  103(2)
_exptl_crystal_density_diffrn  1.862
_diffrn_ambient_temperature  103(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
  In 0.543243(17) 0.872252(9) 0.215572(10) 0.01404(6) Uani d . 1 . . In
  Cl1 0.69934(7) 0.85070(4) 0.09854(4) 0.02611(12) Uani d . 1 . . Cl
  Cl2 0.27739(7) 0.84212(4) 0.09132(4) 0.02536(12) Uani d . 1 . . Cl
  Cl3 0.80277(6) 0.90645(3) 0.34984(4) 0.01870(10) Uani d . 1 . . Cl
  N1A 0.4191(2) 0.90207(12) 0.33339(12) 0.0149(3) Uani d . 1 . . N
  N1B 0.5116(2) 0.73149(12) 0.28685(12) 0.0155(3) Uani d . 1 . . N
  N1C 0.4900(2) 1.03001(12) 0.21271(13) 0.0180(3) Uani d . 1 . . N
  C1A 0.3863(2) 0.82971(14) 0.38596(15) 0.0160(4) Uani d . 1 . . C
  C2A 0.3049(3) 0.84566(16) 0.45793(16) 0.0208(4) Uani d . 1 . . C
  H2AA 0.2811 0.7948 0.4958 0.025 Uiso calc R 1 . . H
  C3A 0.2598(3) 0.93803(17) 0.47258(16) 0.0239(4) Uani d . 1 . . C
  H3AA 0.2016 0.9504 0.5198 0.029 Uiso calc R 1 . . H
  C4A 0.2986(3) 1.01213(16) 0.41911(16) 0.0213(4) Uani d . 1 . . C
  H4AA 0.2702 1.0754 0.4303 0.026 Uiso calc R 1 . . H
  C5A 0.3802(2) 0.99196(14) 0.34836(15) 0.0176(4) Uani d . 1 . . C
  C1B 0.4391(2) 0.73431(14) 0.36101(14) 0.0158(4) Uani d . 1 . . C
  C2B 0.4107(3) 0.65178(15) 0.40738(15) 0.0192(4) Uani d . 1 . . C
  H2BA 0.3619 0.6546 0.4602 0.023 Uiso calc R 1 . . H
  C3B 0.4544(3) 0.56512(15) 0.37562(16) 0.0204(4) Uani d . 1 . . C
  H3BA 0.4345 0.5080 0.4060 0.024 Uiso calc R 1 . . H
  C4B 0.5275(3) 0.56261(15) 0.29921(16) 0.0211(4) Uani d . 1 . . C
  H4BA 0.5581 0.5041 0.2762 0.025 Uiso calc R 1 . . H
  C5B 0.5547(3) 0.64758(15) 0.25739(16) 0.0189(4) Uani d . 1 . . C
  H5BA 0.6061 0.6463 0.2056 0.023 Uiso calc R 1 . . H
  C1C 0.4312(2) 1.06403(15) 0.28604(15) 0.0179(4) Uani d . 1 . . C
  C2C 0.4221(3) 1.16098(15) 0.30102(17) 0.0225(4) Uani d . 1 . . C
  H2CA 0.3818 1.1845 0.3528 0.027 Uiso calc R 1 . . H
  C3C 0.4732(3) 1.22313(16) 0.23875(18) 0.0269(5) Uani d . 1 . . C
  H3CA 0.4712 1.2896 0.2491 0.032 Uiso calc R 1 . . H
  C4C 0.5269(3) 1.18761(16) 0.16155(18) 0.0252(5) Uani d . 1 . . C
  H4CA 0.5579 1.2291 0.1169 0.030 Uiso calc R 1 . . H
  C5C 0.5341(3) 1.09022(15) 0.15115(17) 0.0215(4) Uani d . 1 . . C
  H5CA 0.5713 1.0653 0.0988 0.026 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
  In 0.01680(9) 0.01274(9) 0.01395(8) 0.00030(5) 0.00656(6) -0.00010(5)
  Cl1 0.0287(3) 0.0349(3) 0.0189(3) 0.0036(2) 0.0134(2) -0.0024(2)
  Cl2 0.0226(3) 0.0260(3) 0.0228(3) -0.0025(2) -0.0012(2) 0.0012(2)
  Cl3 0.0182(2) 0.0181(2) 0.0195(2) 0.00057(17) 0.00466(18) -0.00388(17)
  N1A 0.0142(8) 0.0147(8) 0.0157(8) 0.0010(6) 0.0038(6) -0.0011(6)
  N1B 0.0153(8) 0.0158(8) 0.0157(8) -0.0004(6) 0.0048(6) -0.0005(6)
  N1C 0.0173(8) 0.0159(8) 0.0200(9) 0.0003(6) 0.0037(7) 0.0018(6)
  C1A 0.0137(9) 0.0183(10) 0.0153(9) -0.0009(7) 0.0031(7) -0.0012(7)
  C2A 0.0207(10) 0.0257(10) 0.0164(10) -0.0027(8) 0.0061(8) -0.0028(8)
  C3A 0.0217(10) 0.0325(12) 0.0192(10) 0.0003(9) 0.0083(8) -0.0086(9)
  C4A 0.0201(10) 0.0222(10) 0.0209(10) 0.0033(8) 0.0044(8) -0.0079(8)
  C5A 0.0149(9) 0.0183(9) 0.0173(10) 0.0013(7) 0.0007(7) -0.0037(7)
  C1B 0.0144(9) 0.0191(9) 0.0137(9) -0.0001(7) 0.0038(7) 0.0002(7)
  C2B 0.0181(10) 0.0220(10) 0.0169(10) -0.0021(8) 0.0040(8) 0.0024(8)
  C3B 0.0199(10) 0.0176(10) 0.0212(10) -0.0020(8) 0.0017(8) 0.0049(8)
  C4B 0.0199(10) 0.0153(9) 0.0264(11) 0.0012(7) 0.0037(8) -0.0012(8)
  C5B 0.0192(10) 0.0178(9) 0.0208(10) -0.0005(7) 0.0075(8) -0.0029(8)
  C1C 0.0153(9) 0.0170(10) 0.0180(10) 0.0018(7) -0.0008(7) -0.0010(7)
  C2C 0.0202(10) 0.0167(10) 0.0255(11) 0.0029(8) -0.0022(8) -0.0040(8)
  C3C 0.0232(11) 0.0146(10) 0.0352(13) 0.0007(8) -0.0049(9) -0.0006(9)
  C4C 0.0217(11) 0.0178(10) 0.0315(12) -0.0021(8) -0.0001(9) 0.0062(8)
  C5C 0.0200(10) 0.0174(10) 0.0260(11) -0.0009(8) 0.0044(8) 0.0037(8)
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
  In N1A . 2.2438(16) y
  In N1C . 2.2697(17) y
  In N1B . 2.2769(17) y
  In Cl1 . 2.4080(5) y
  In Cl2 . 2.4735(6) y
  In Cl3 . 2.5155(5) y
  N1A C1A . 1.337(3) ?
  N1A C5A . 1.342(3) ?
  N1B C5B . 1.339(3) ?
  N1B C1B . 1.356(2) ?
  N1C C5C . 1.341(3) ?
  N1C C1C . 1.357(3) ?
  C1A C2A . 1.397(3) ?
  C1A C1B . 1.492(3) ?
  C2A C3A . 1.390(3) ?
  C2A H2AA . 0.9500 ?
  C3A C4A . 1.383(3) ?
  C3A H3AA . 0.9500 ?
  C4A C5A . 1.395(3) ?
  C4A H4AA . 0.9500 ?
  C5A C1C . 1.486(3) ?
  C1B C2B . 1.390(3) ?
  C2B C3B . 1.388(3) ?
  C2B H2BA . 0.9500 ?
  C3B C4B . 1.387(3) ?
  C3B H3BA . 0.9500 ?
  C4B C5B . 1.384(3) ?
  C4B H4BA . 0.9500 ?
  C5B H5BA . 0.9500 ?
  C1C C2C . 1.390(3) ?
  C2C C3C . 1.394(3) ?
  C2C H2CA . 0.9500 ?
  C3C C4C . 1.388(4) ?
  C3C H3CA . 0.9500 ?
  C4C C5C . 1.385(3) ?
  C4C H4CA . 0.9500 ?
  C5C H5CA . 0.9500 ?