#------------------------------------------------------------------------------
#$Date: 2008-01-26 14:05:32 +0100 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2011426.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_2011426
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2000
_journal_volume  56
_journal_page_first  1196
_journal_page_last  1197
_publ_section_title
;
Tetrabromo(2,6-dimethylpyridine-N)titanate(IV), a twinned crystal structure
;
loop_
_publ_author_name
  'Hensen, Karl'
  'Lemke, Alexander'
  'Bolte, Michael'
_chemical_formula_sum  'C7 H9 Br4 N Ti'
_chemical_formula_iupac  '[Ti Br4 (C7 H9 N)]'
_chemical_formula_weight  474.69
_symmetry_cell_setting  Monoclinic
_symmetry_space_group_name_H-M  'C 2'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, y, -z'
  'x+1/2, y+1/2, z'
  '-x+1/2, y+1/2, -z'
_cell_length_a  11.6811(2)
_cell_length_b  9.8679(2)
_cell_length_c  11.1300(2)
_cell_angle_alpha  90.00
_cell_angle_beta  93.4820(10)
_cell_angle_gamma  90.00
_cell_volume  1280.56(4)
_cell_formula_units_Z  4
_cell_measurement_temperature  133(2)
_exptl_crystal_density_diffrn  2.462
_diffrn_ambient_temperature  133(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
  Ti1  .5000  .50712(19) 1.0000  .0157(4) Uani d S 1 . . Ti
  Br1  .62173(6)  .46822(7) 1.18188(7)  .0231(2) Uani d . 1 . . Br
  Br2  .62667(7)  .65623(8)  .90897(7)  .0252(2) Uani d . 1 . . Br
  N1  .5000  .2861(8) 1.0000  .0134(18) Uani d S 1 . . N
  C2  .5799(6)  .2151(8)  .9421(7)  .0199(18) Uani d . 1 . . C
  C21  .6665(7)  .2981(8)  .8765(7)  .0236(18) Uani d . 1 . . C
  H21A  .6264  .3508  .8122  .035 Uiso calc R 1 . . H
  H21B  .7218  .2372  .8416  .035 Uiso calc R 1 . . H
  H21C  .7071  .3598  .9334  .035 Uiso calc R 1 . . H
  C3  .5801(7)  .0769(8)  .9386(7)  .0213(18) Uani d . 1 . . C
  H3  .6349  .0304  .8942  .026 Uiso calc R 1 . . H
  C4  .5000  .0042(12) 1.0000  .023(3) Uani d S 1 . . C
  H4  .5000  -.0920 1.0000  .027 Uiso calc SR 1 . . H
  Ti1A  .5000  .96534(19)  .5000  .0151(4) Uani d S 1 . . Ti
  Br1A  .39673(7)  .92539(7)  .68047(7)  .0210(2) Uani d . 1 . . Br
  Br2A  .36461(7) 1.11412(8)  .40588(7)  .02206(19) Uani d . 1 . . Br
  N1A  .5000  .7448(9)  .5000  .0151(18) Uani d S 1 . . N
  C2A  .4120(6)  .6738(8)  .4433(7)  .0204(17) Uani d . 1 . . C
  C21A  .3150(6)  .7575(8)  .3819(7)  .0201(17) Uani d . 1 . . C
  H21D  .2832  .8186  .4408  .030 Uiso calc R 1 . . H
  H21E  .2546  .6967  .3489  .030 Uiso calc R 1 . . H
  H21F  .3450  .8109  .3165  .030 Uiso calc R 1 . . H
  C3A  .4099(7)  .5344(8)  .4421(7)  .0216(18) Uani d . 1 . . C
  H3A  .3477  .4871  .4023  .026 Uiso calc R 1 . . H
  C4A  .5000  .4641(12)  .5000  .023(3) Uani d S 1 . . C
  H4A  .5000  .3678  .5000  .028 Uiso calc SR 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
  Ti1  .0159(11)  .0177(10)  .0131(10)  .000  -.0025(8)  .000
  Br1  .0217(4)  .0320(5)  .0148(4)  -.0041(3)  -.0056(3)  .0019(3)
  Br2  .0290(5)  .0254(4)  .0213(5)  -.0067(4)  .0026(3)  .0044(3)
  N1  .013(5)  .018(5)  .009(4)  .000  -.004(3)  .000
  C2  .012(4)  .028(4)  .020(4)  -.003(3)  .001(4)  -.003(3)
  C21  .018(4)  .021(4)  .034(5)  .001(3)  .013(4)  -.001(4)
  C3  .023(5)  .020(4)  .020(4)  .006(3)  -.008(3)  .001(3)
  C4  .030(7)  .023(6)  .015(6)  .000  -.005(5)  .000
  Ti1A  .0145(9)  .0171(10)  .0138(9)  .000  .0017(7)  .000
  Br1A  .0203(4)  .0293(5)  .0139(4)  .0017(3)  .0041(3)  .0001(3)
  Br2A  .0232(4)  .0236(4)  .0189(4)  .0057(3)  -.0025(3)  .0022(3)
  N1A  .017(5)  .018(5)  .010(4)  .000  .002(4)  .000
  C2A  .012(4)  .025(4)  .024(4)  .003(3)  .003(3)  -.004(3)
  C21A  .015(4)  .030(4)  .015(4)  .001(3)  -.004(3)  -.002(3)
  C3A  .017(4)  .021(4)  .026(4)  -.002(3)  -.001(4)  .002(4)
  C4A  .031(7)  .017(6)  .022(6)  .000  .007(5)  .000
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
  Ti1 N1 . 2.181(8) y
  Ti1 Br2 . 2.3585(14) y
  Ti1 Br2 2_657 2.3585(14) ?
  Ti1 Br1 2_657 2.4326(8) ?
  Ti1 Br1 . 2.4326(8) y
  N1 C2 2_657 1.361(9) ?
  N1 C2 . 1.361(9) ?
  C2 C3 . 1.364(11) ?
  C2 C21 . 1.522(11) ?
  C3 C4 . 1.391(10) ?
  C4 C3 2_657 1.391(10) ?
  Ti1A N1A . 2.176(9) y
  Ti1A Br2A 2_656 2.3564(14) ?
  Ti1A Br2A . 2.3564(14) y
  Ti1A Br1A 2_656 2.4372(8) ?
  Ti1A Br1A . 2.4372(8) y
  N1A C2A . 1.367(9) ?
  N1A C2A 2_656 1.367(9) ?
  C2A C3A . 1.376(11) ?
  C2A C21A . 1.529(11) ?
  C3A C4A . 1.387(9) ?
  C4A C3A 2_656 1.387(9) ?