#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2007099.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_2007099
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1998
_journal_volume 54
_journal_page_first  358
_journal_page_last  359
_publ_section_title
;
Bromo(hydrido)methylbis(4-methylpyridine-N)silicon Bromide at 173 K
;
loop_
_publ_author_name
  'Hensen, Karl'
  'Kettner, Markus'
  'Bolte, Michael'
_chemical_formula_moiety  'C13 H18 Br N2 Si 1+, Br 1-'
_chemical_formula_sum  'C13 H18 Br2 N2 Si'
_chemical_formula_weight  390.20
_symmetry_cell_setting  Orthorhombic
_symmetry_space_group_name_H-M  'P 21 21 21'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x+1/2, -y, z+1/2'
  '-x, y+1/2, -z+1/2'
  'x+1/2, -y+1/2, -z'
_cell_length_a  9.39720(10)
_cell_length_b  12.39170(10)
_cell_length_c  13.7857(2)
_cell_angle_alpha  90
_cell_angle_beta  90
_cell_angle_gamma  90
_cell_volume  1605.31(3)
_cell_formula_units_Z  4
_cell_measurement_temperature  173
_exptl_crystal_density_diffrn  1.615
_diffrn_ambient_temperature  173
_refine_ls_R_factor_obs  .024
_refine_ls_wR_factor_obs  .042
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
  Si1  .43382(9)  .33706(7)  .12942(6)  .0217(2) Uani d . 1 . Si
  H1  .525(3)  .259(2)  .0972(19)  .026 Uiso d . 1 . H
  Br1  .29361(4)  .40544(2)  .00928(2)  .03259(9) Uani d . 1 . Br
  Br2  .70457(4)  .21180(2)  .29631(2)  .03331(9) Uani d . 1 . Br
  C1  .3992(3)  .3989(3)  .25086(19)  .0246(7) Uani d . 1 . C
  H1A  .4759  .3791  .2956  .037 Uiso calc R 1 . H
  H1B  .3083  .3724  .2762  .037 Uiso calc R 1 . H
  H1C  .3954  .4776  .2444  .037 Uiso calc R 1 . H
  N1  .5927(3)  .44141(19)  .09952(17)  .0223(6) Uani d . 1 . N
  C2  .7259(3)  .4016(2)  .09008(19)  .0238(7) Uani d . 1 . C
  H2  .7404  .3261  .0960  .029 Uiso calc R 1 . H
  C3  .8416(3)  .4676(3)  .0721(2)  .0261(8) Uani d . 1 . C
  H3  .9336  .4364  .0664  .031 Uiso calc R 1 . H
  C4  .8260(3)  .5786(3)  .0620(2)  .0282(8) Uani d . 1 . C
  C5  .6876(4)  .6188(2)  .0732(2)  .0308(8) Uani d . 1 . C
  H5  .6709  .6942  .0684  .037 Uiso calc R 1 . H
  C6  .5747(3)  .5493(2)  .0912(2)  .0272(8) Uani d . 1 . C
  H6  .4818  .5785  .0979  .033 Uiso calc R 1 . H
  C7  .9495(4)  .6522(3)  .0401(3)  .0410(10) Uani d . 1 . C
  H7A  .9605  .7045  .0928  .061 Uiso calc R 1 . H
  H7B  .9315  .6906  -.0209  .061 Uiso calc R 1 . H
  H7C 1.0367  .6094  .0340  .061 Uiso calc R 1 . H
  N11  .2949(3)  .21498(18)  .15167(16)  .0207(5) Uani d . 1 . N
  C12  .1541(3)  .2312(3)  .1652(2)  .0258(8) Uani d . 1 . C
  H12  .1194  .3033  .1643  .031 Uiso calc R 1 . H
  C13  .0577(3)  .1485(3)  .1804(2)  .0264(8) Uani d . 1 . C
  H13  -.0404  .1639  .1896  .032 Uiso calc R 1 . H
  C14  .1068(3)  .0418(3)  .1819(2)  .0248(7) Uani d . 1 . C
  C15  .2524(3)  .0246(2)  .1704(2)  .0236(8) Uani d . 1 . C
  H15  .2897  -.0466  .1725  .028 Uiso calc R 1 . H
  C16  .3430(3)  .1116(2)  .1560(2)  .0229(8) Uani d . 1 . C
  H16  .4420  .0985  .1489  .028 Uiso calc R 1 . H
  C17  .0041(3)  -.0503(3)  .1945(2)  .0346(9) Uani d . 1 . C
  H17A  .0563  -.1152  .2142  .052 Uiso calc R 1 . H
  H17B  -.0450  -.0640  .1329  .052 Uiso calc R 1 . H
  H17C  -.0659  -.0318  .2444  .052 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
  Si1  .0174(5)  .0211(5)  .0266(5)  -.0011(4)  .0024(4)  -.0021(4)
  Br1  .02886(18)  .03638(18)  .03252(19)  -.00514(18)  -.00489(18)
  .00626(15)
  Br2  .02705(18)  .02859(17)  .0443(2)  -.00035(17)  .00776(19)  .00357(15)
  C1  .0207(17)  .0255(17)  .0278(17)  .0012(15)  -.0004(14)  -.0028(15)
  N1  .0222(15)  .0205(14)  .0244(15)  -.0002(11)  .0027(12)  -.0004(11)
  C2  .0260(19)  .0250(15)  .0203(15)  .0048(16)  .0013(14)  .0009(14)
  C3  .0167(17)  .039(2)  .0224(18)  .0013(14)  .0020(14)  .0042(16)
  C4  .027(2)  .036(2)  .0218(17)  -.0083(15)  -.0037(14)  .0064(15)
  C5  .039(2)  .0178(17)  .0351(19)  -.0024(15)  -.0047(19)  .0011(14)
  C6  .0203(17)  .0288(19)  .032(2)  .0029(14)  .0030(16)  -.0019(15)
  C7  .032(2)  .047(2)  .043(2)  -.0195(18)  -.0041(17)  .0077(18)
  N11  .0167(13)  .0217(13)  .0238(13)  .0002(14)  .0025(13)  -.0059(11)
  C12  .0223(18)  .0220(18)  .0330(19)  .0054(13)  .0017(15)  -.0030(15)
  C13  .0154(17)  .033(2)  .031(2)  .0002(15)  .0020(14)  -.0010(15)
  C14  .0233(18)  .0304(19)  .0207(18)  -.0034(15)  -.0016(15)  .0038(14)
  C15  .0264(19)  .0192(17)  .0254(18)  .0020(13)  .0004(13)  .0021(13)
  C16  .0198(18)  .029(2)  .0199(17)  .0046(14)  .0027(13)  -.0018(14)
  C17  .0287(19)  .033(2)  .042(2)  -.0103(15)  -.0038(18)  .0103(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
  Si1 H1 . 1.37(3) y
  Si1 C1 . 1.870(3) y
  Si1 N1 . 2.018(3) y
  Si1 N11 . 2.021(2) y
  Si1 Br1 . 2.2797(9) y
  N1 C2 . 1.351(4) ?
  N1 C6 . 1.352(4) ?
  C2 C3 . 1.383(4) ?
  C3 C4 . 1.390(4) ?
  C4 C5 . 1.401(5) ?
  C4 C7 . 1.506(4) ?
  C5 C6 . 1.390(4) ?
  N11 C12 . 1.352(4) ?
  N11 C16 . 1.359(4) ?
  C12 C13 . 1.384(4) ?
  C13 C14 . 1.401(4) ?
  C14 C15 . 1.394(4) ?
  C14 C17 . 1.505(4) ?
  C15 C16 . 1.388(4) ?
_cod_database_code 2007099