#------------------------------------------------------------------------------
#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2200235.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_2200235
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2001
_journal_volume  57
_journal_page_first  o276
_journal_page_last  o278
_publ_section_title
;
Dihydridotetrakis(3-picoline)silicon dibromide chloroform tetrasolvate
;
loop_
_publ_author_name
  'Bolte, Michael'
  'Faber, Alexander'
_chemical_formula_sum  'C28 H34 Br2 Cl12 N4 Si'
_chemical_formula_weight  1039.90
_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  8.8400(10)
_cell_length_b  10.0590(10)
_cell_length_c  13.3300(10)
_cell_angle_alpha  97.650(10)
_cell_angle_beta  90.680(10)
_cell_angle_gamma  108.630(10)
_cell_volume  1111.35(19)
_cell_formula_units_Z  1
_cell_measurement_temperature  173(2)
_exptl_crystal_density_diffrn  1.554
_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
  Si1  .0000  .5000  .0000  .0181(6) Uani d SD 1 . . Si
  H1  .095(8)  .592(6)  -.062(5)  .022 Uiso d D 1 . . H
  N11  .1233(8)  .6138(7)  .1258(5)  .0245(13) Uani d . 1 . . N
  C12  .0870(9)  .5698(9)  .2165(6)  .0279(17) Uani d . 1 . . C
  H12  .0024  .4839  .2190  .034 Uiso calc R 1 . . H
  C13  .1699(10)  .6467(10)  .3067(7)  .0346(19) Uani d . 1 . . C
  C131  .1271(14)  .5955(13)  .4048(8)  .059(3) Uani d . 1 . . C
  H13A  .0186  .5272  .3978  .088 Uiso calc R 1 . . H
  H13B  .1317  .6758  .4565  .088 Uiso calc R 1 . . H
  H13C  .2027  .5495  .4250  .088 Uiso calc R 1 . . H
  C14  .2969(9)  .7754(9)  .2986(6)  .0306(18) Uani d . 1 . . C
  H14  .3556  .8321  .3581  .037 Uiso calc R 1 . . H
  C15  .3335(10)  .8167(9)  .2068(6)  .0318(18) Uani d . 1 . . C
  H15  .4190  .9009  .2016  .038 Uiso calc R 1 . . H
  C16  .2460(9)  .7358(8)  .1209(6)  .0278(17) Uani d . 1 . . C
  H16  .2718  .7657  .0568  .033 Uiso calc R 1 . . H
  N21  .1444(8)  .3859(7)  -.0114(5)  .0240(13) Uani d . 1 . . N
  C22  .1176(10)  .2725(8)  .0383(6)  .0278(17) Uani d . 1 . . C
  H22  .0270  .2490  .0782  .033 Uiso calc R 1 . . H
  C23  .2159(11)  .1886(9)  .0340(7)  .0350(19) Uani d . 1 . . C
  C231  .1800(14)  .0644(11)  .0918(8)  .050(3) Uani d . 1 . . C
  H23A  .2541  .0888  .1517  .075 Uiso calc R 1 . . H
  H23B  .1925  -.0175  .0482  .075 Uiso calc R 1 . . H
  H23C  .0699  .0409  .1131  .075 Uiso calc R 1 . . H
  C24  .3474(11)  .2239(10)  -.0254(8)  .040(2) Uani d . 1 . . C
  H24  .4175  .1690  -.0308  .048 Uiso calc R 1 . . H
  C25  .3753(11)  .3401(10)  -.0768(7)  .040(2) Uani d . 1 . . C
  H25  .4643  .3645  -.1179  .048 Uiso calc R 1 . . H
  C26  .2747(10)  .4198(9)  -.0683(6)  .0303(18) Uani d . 1 . . C
  H26  .2963  .5001  -.1028  .036 Uiso calc R 1 . . H
  C1  .8545(14)  .0240(12)  .3371(9)  .056(3) Uani d . 1 . . C
  H11  .8022  .0465  .2776  .067 Uiso calc R 1 . . H
  Cl11  .9042(8)  -.1295(4)  .2984(4)  .1131(17) Uani d . 1 . . Cl
  Cl12  .7192(5)  -.0003(5)  .4349(4)  .1039(14) Uani d . 1 . . Cl
  Cl13 1.0267(5)  .1644(5)  .3757(4)  .0996(14) Uani d . 1 . . Cl
  C2  .4663(12)  -.3654(11)  .6797(8)  .048(2) Uani d . 1 . . C
  H21  .4338  -.2974  .7295  .058 Uiso calc R 1 . . H
  Cl21  .2981(4)  -.5164(5)  .6433(3)  .0908(13) Uani d . 1 . . Cl
  Cl22  .6144(4)  -.4136(4)  .7382(3)  .0755(10) Uani d . 1 . . Cl
  Cl23  .5386(4)  -.2817(5)  .5741(3)  .0904(13) Uani d . 1 . . Cl
  Br1  .32492(12)  .85295(10)  -.14354(7)  .0387(3) Uani d . 1 . . Br
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  .0192(13)  .0191(13)  .0166(13)  .0062(11)  .0034(10)  .0054(10)
  N11  .025(3)  .026(3)  .027(3)  .012(3)  .002(3)  .009(3)
  C12  .026(4)  .031(4)  .027(4)  .008(3)  .007(3)  .010(3)
  C13  .029(4)  .044(5)  .031(5)  .013(4)  .001(3)  .004(4)
  C131  .050(6)  .064(7)  .041(6)  -.004(5)  .002(5)  -.008(5)
  C14  .019(4)  .045(5)  .020(4)  .003(3)  -.002(3)  -.006(3)
  C15  .028(4)  .029(4)  .035(5)  .006(3)  -.003(3)  .002(3)
  C16  .025(4)  .030(4)  .031(4)  .010(3)  .011(3)  .011(3)
  N21  .027(3)  .024(3)  .022(3)  .010(3)  .002(3)  .002(3)
  C22  .028(4)  .031(4)  .027(4)  .013(3)  .007(3)  .007(3)
  C23  .037(5)  .033(5)  .038(5)  .018(4)  -.003(4)  .001(4)
  C231  .067(7)  .043(6)  .055(6)  .033(5)  .008(5)  .023(5)
  C24  .039(5)  .038(5)  .049(6)  .023(4)  .003(4)  .001(4)
  C25  .035(5)  .051(6)  .043(5)  .025(4)  .014(4)  .008(4)
  C26  .029(4)  .034(4)  .031(4)  .012(3)  .008(3)  .008(3)
  C1  .058(7)  .052(6)  .059(7)  .016(5)  .002(5)  .015(5)
  Cl11  .186(5)  .070(2)  .090(3)  .052(3)  .002(3)  .009(2)
  Cl12  .077(3)  .123(4)  .098(3)  .007(2)  .028(2)  .030(3)
  Cl13  .064(2)  .084(3)  .122(4)  -.0043(19)  .003(2)  -.013(2)
  C2  .043(6)  .050(6)  .053(6)  .018(5)  .006(5)  .010(5)
  Cl21  .058(2)  .114(3)  .072(2)  -.0119(19)  -.0015(17)  .014(2)
  Cl22  .065(2)  .091(2)  .079(2)  .0296(18)  -.0071(16)  .0325(19)
  Cl23  .065(2)  .125(3)  .092(3)  .024(2)  .0131(18)  .068(3)
  Br1  .0433(5)  .0395(5)  .0363(5)  .0135(4)  .0107(4)  .0144(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
  Si1 H1 . 1.401(10) ?
  Si1 N21 . 1.966(6) y
  Si1 N21 2_565 1.966(6) ?
  Si1 N11 2_565 1.990(7) ?
  Si1 N11 . 1.990(7) ?
  Si1 H1 . 1.401(10) ?
  N11 C12 . 1.349(10) ?
  N11 C16 . 1.363(10) ?
  C12 C13 . 1.396(12) ?
  C12 H12 .  .9500 ?
  C13 C14 . 1.435(12) ?
  C13 C131 . 1.478(14) ?
  C131 H13A .  .9800 ?
  C131 H13B .  .9800 ?
  C131 H13C .  .9800 ?
  C14 C15 . 1.354(12) ?
  C14 H14 .  .9500 ?
  C15 C16 . 1.378(12) ?
  C15 H15 .  .9500 ?
  C16 H16 .  .9500 ?
  N21 C22 . 1.353(10) ?
  N21 C26 . 1.363(10) ?
  C22 C23 . 1.388(11) ?
  C22 H22 .  .9500 ?
  C23 C24 . 1.393(13) ?
  C23 C231 . 1.505(12) ?
  C231 H23A .  .9800 ?
  C231 H23B .  .9800 ?
  C231 H23C .  .9800 ?
  C24 C25 . 1.389(13) ?
  C24 H24 .  .9500 ?
  C25 C26 . 1.371(12) ?
  C25 H25 .  .9500 ?
  C26 H26 .  .9500 ?
  C1 Cl13 . 1.729(12) ?
  C1 Cl11 . 1.752(12) ?
  C1 Cl12 . 1.769(12) ?
  C1 H11 . 1.0000 ?
  C2 Cl22 . 1.743(11) ?
  C2 Cl23 . 1.758(11) ?
  C2 Cl21 . 1.760(11) ?
  C2 H21 . 1.0000 ?