#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2011551.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_2011551
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2000
_journal_volume  56
_journal_page_first  e524
_journal_page_last  e525
_publ_section_title
;
Tetrakis(3,5-dimethylpyridine)dihydridosilicon dibromide bis(acetonitrile)
solvate and 3,5-dimethylpyridinium bromide
;
loop_
_publ_author_name
  'Bolte, Michael'
  'Hensen, Karl'
  'Faber, Alexander'
_chemical_formula_moiety  'C7 H10 N 1+, Br 1-'
_chemical_formula_sum  'C7 H10 Br N'
_chemical_formula_iupac  'C7 H10 N 1+, Br 1-'
_chemical_formula_weight  188.07
_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  7.504(2)
_cell_length_b  8.144(3)
_cell_length_c  8.522(3)
_cell_angle_alpha  117.800(10)
_cell_angle_beta  113.430(10)
_cell_angle_gamma  93.010(10)
_cell_volume  404.1(2)
_cell_formula_units_Z  2
_cell_measurement_temperature  173(2)
_exptl_crystal_density_diffrn  1.546
_diffrn_ambient_temperature  173(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
  Br1  .23326(6)  .62640(6)  .86779(6)  .03320(16) Uani d . 1 . . Br
  N1  .3894(5)  .3508(5)  .5736(5)  .0301(7) Uani d . 1 . . N
  H1  .346(8)  .424(8)  .661(8)  .049(14) Uiso d . 1 . . H
  C2  .2725(6)  .3105(6)  .3858(6)  .0277(8) Uani d . 1 . . C
  H2  .1549  .3534  .3558  .033 Uiso calc R 1 . . H
  C3  .3238(6)  .2065(5)  .2363(6)  .0261(8) Uani d . 1 . . C
  C31  .2022(7)  .1651(7)  .0277(6)  .0371(10) Uani d . 1 . . C
  H31A  .1633  .0254  -.0699  .056 Uiso calc R 1 . . H
  H31B  .2838  .2359  .0005  .056 Uiso calc R 1 . . H
  H31C  .0797  .2067  .0154  .056 Uiso calc R 1 . . H
  C4  .4962(6)  .1453(6)  .2888(6)  .0274(8) Uani d . 1 . . C
  H4  .5333  .0717  .1881  .033 Uiso calc R 1 . . H
  C5  .6166(6)  .1890(5)  .4858(6)  .0281(8) Uani d . 1 . . C
  C51  .8076(6)  .1287(7)  .5429(7)  .0429(11) Uani d . 1 . . C
  H51A  .7972  .0142  .4229  .064 Uiso calc R 1 . . H
  H51B  .8249  .0974  .6450  .064 Uiso calc R 1 . . H
  H51C  .9248  .2353  .5977  .064 Uiso calc R 1 . . H
  C6  .5561(6)  .2946(6)  .6266(6)  .0334(9) Uani d . 1 . . C
  H6  .6333  .3276  .7620  .040 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
  Br1  .0309(2)  .0419(3)  .0282(2)  .01640(18)  .01609(17)  .01742(19)
  N1  .0393(19)  .0230(17)  .0289(18)  .0087(15)  .0215(16)  .0101(15)
  C2  .0264(19)  .028(2)  .031(2)  .0101(16)  .0156(17)  .0161(18)
  C3  .0231(18)  .025(2)  .0281(19)  .0040(15)  .0109(16)  .0140(17)
  C31  .035(2)  .048(3)  .026(2)  .013(2)  .0119(18)  .020(2)
  C4  .0258(19)  .026(2)  .029(2)  .0070(16)  .0145(16)  .0127(17)
  C5  .0249(19)  .0218(19)  .030(2)  .0016(15)  .0080(16)  .0127(17)
  C51  .028(2)  .044(3)  .048(3)  .014(2)  .009(2)  .025(2)
  C6  .034(2)  .031(2)  .026(2)  .0007(18)  .0078(17)  .0143(18)
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
  N1 C6 . 1.335(5) ?
  N1 C2 . 1.343(5) ?
  N1 H1 .  .90(5) ?
  C2 C3 . 1.381(5) ?
  C2 H2 .  .9500 ?
  C3 C4 . 1.392(5) ?
  C3 C31 . 1.491(5) ?
  C31 H31A .  .9800 ?
  C31 H31B .  .9800 ?
  C31 H31C .  .9800 ?
  C4 C5 . 1.402(5) ?
  C4 H4 .  .9500 ?
  C5 C6 . 1.377(6) ?
  C5 C51 . 1.508(6) ?
  C51 H51A .  .9800 ?
  C51 H51B .  .9800 ?
  C51 H51C .  .9800 ?
  C6 H6 .  .9500 ?
_cod_database_code 2011551