#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2011652.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_2011652
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2000
_journal_volume  56
_journal_page_first  e565
_journal_page_last  e566
_publ_section_title
;
Tetrabromo(2-methylpyridine-N)titanate(IV)
;
loop_
_publ_author_name
  'Hensen, Karl'
  'Lemke, Alexander'
  'Bolte, Michael'
_chemical_formula_sum  'C6 H7 Br4 N Ti'
_chemical_formula_weight  460.67
_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  6.74160(10)
_cell_length_b  9.8984(2)
_cell_length_c  17.3338(3)
_cell_angle_alpha  90
_cell_angle_beta  91.8200(10)
_cell_angle_gamma  90
_cell_volume  1156.12(4)
_cell_formula_units_Z  4
_cell_measurement_temperature  173
_exptl_crystal_density_diffrn  2.647
_diffrn_ambient_temperature  173
_refine_ls_r_factor_obs  .055
_refine_ls_wr_factor_all  .106
_refine_ls_wr_factor_obs  .095
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  .7481(2)  .26630(15)  .42258(8)  .0184(4) Uani d . 1 . . Ti
  Br1 1.05923(14)  .17272(9)  .45641(5)  .0297(3) Uani d . 1 . . Br
  Br2  .58777(15)  .31811(10)  .53559(5)  .0346(3) Uani d . 1 . . Br
  Br3  .59407(14)  .04955(9)  .39896(6)  .0290(3) Uani d . 1 . . Br
  Br4  .88825(14)  .48695(9)  .39882(5)  .0285(3) Uani d . 1 . . Br
  N1  .5880(10)  .3157(7)  .3175(4)  .0216(17) Uani d . 1 . . N
  C2  .6561(12)  .2868(8)  .2483(5)  .0183(19) Uani d . 1 . . C
  C21  .8543(14)  .2160(10)  .2442(5)  .030(2) Uani d . 1 . . C
  H21A  .9498  .2587  .2804  .044 Uiso calc R 1 . . H
  H21B  .9029  .2228  .1917  .044 Uiso calc R 1 . . H
  H21C  .8388  .1206  .2580  .044 Uiso calc R 1 . . H
  C3  .5478(14)  .3269(9)  .1821(5)  .029(2) Uani d . 1 . . C
  H3  .5975  .3080  .1326  .035 Uiso calc R 1 . . H
  C4  .3717(14)  .3927(10)  .1881(6)  .032(2) Uani d . 1 . . C
  H4  .2974  .4185  .1430  .039 Uiso calc R 1 . . H
  C5  .3017(14)  .4219(9)  .2606(6)  .031(2) Uani d . 1 . . C
  H5  .1801  .4689  .2663  .037 Uiso calc R 1 . . H
  C6  .4123(14)  .3814(9)  .3232(5)  .027(2) Uani d . 1 . . C
  H6  .3648  .3998  .3731  .033 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
  Ti1  .0187(9)  .0193(8)  .0170(8)  .0001(7)  -.0001(6)  -.0001(7)
  Br1  .0230(5)  .0308(5)  .0348(6)  .0041(4)  -.0054(4)  .0022(4)
  Br2  .0443(6)  .0356(6)  .0244(5)  .0046(5)  .0118(4)  -.0016(4)
  Br3  .0269(5)  .0224(5)  .0379(6)  -.0058(4)  .0017(4)  .0011(4)
  Br4  .0332(5)  .0217(5)  .0303(5)  -.0065(4)  -.0054(4)  .0026(4)
  N1  .021(4)  .020(4)  .024(4)  -.003(3)  .003(3)  -.004(3)
  C2  .012(4)  .024(5)  .019(5)  -.010(4)  .001(3)  -.007(4)
  C21  .037(6)  .037(6)  .015(5)  -.011(5)  .002(4)  -.007(4)
  C3  .033(6)  .033(6)  .021(5)  -.007(5)  -.004(4)  .000(4)
  C4  .029(6)  .034(6)  .033(6)  -.009(5)  -.019(4)  .009(5)
  C5  .023(5)  .033(6)  .036(6)  -.001(4)  -.008(4)  .009(5)
  C6  .034(6)  .021(5)  .027(6)  -.006(4)  .003(4)  .002(4)
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 . 2.145(7) y
  Ti1 Br2 . 2.3245(17) y
  Ti1 Br1 . 2.3502(17) y
  Ti1 Br3 . 2.4129(17) y
  Ti1 Br4 . 2.4202(17) y
  N1 C2 . 1.328(10) ?
  N1 C6 . 1.357(11) ?
  C2 C3 . 1.398(12) ?
  C2 C21 . 1.513(12) ?
  C3 C4 . 1.362(13) ?
  C4 C5 . 1.386(14) ?
  C5 C6 . 1.358(12) ?