#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2200129.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_2200129
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2001
_journal_volume  57
_journal_page_first  o207
_journal_page_last  o208
_publ_section_title
;
Dihydridotetrakis(4-picoline-N)silicon dibromide chloroform hexasolvate
;
loop_
_publ_author_name
  'Bolte, Michael'
  'Faber, Alexander'
_chemical_formula_moiety  'C24 H30 N4 Si 2+, 2Br 1-, 6C H Cl3'
_chemical_formula_sum  'C30 H36 Br2 Cl18 N4 Si'
_chemical_formula_iupac  'C24 H30 N4 Si 2+, 2Br 1-, 6C H Cl3'
_chemical_formula_weight  1278.64
_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  9.5060(10)
_cell_length_b  11.337(2)
_cell_length_c  12.960(2)
_cell_angle_alpha  92.280(10)
_cell_angle_beta  104.060(10)
_cell_angle_gamma  98.200(10)
_cell_volume  1337.0(3)
_cell_formula_units_Z  1
_cell_measurement_temperature  173(2)
_exptl_crystal_density_diffrn  1.588
_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  .0456(5) Uani d SD 1 . . Si
  H1SI  .119(4)  .484(5)  -.043(4)  .066(17) Uiso d D 1 . . H
  N1  .1122(4)  .6524(3)  .0707(3)  .0427(9) Uani d . 1 . . N
  C1  .2366(5)  .6997(4)  .0467(4)  .0394(10) Uani d . 1 . . C
  H1  .2686  .6590  -.0067  .047 Uiso calc R 1 . . H
  C2  .3194(5)  .8046(4)  .0965(4)  .0423(11) Uani d . 1 . . C
  H2  .4061  .8358  .0762  .051 Uiso calc R 1 . . H
  C3  .2779(6)  .8657(4)  .1761(4)  .0430(11) Uani d . 1 . . C
  C4  .1473(6)  .8167(5)  .1997(4)  .0517(13) Uani d . 1 . . C
  H4  .1134  .8557  .2531  .062 Uiso calc R 1 . . H
  C5  .0679(6)  .7129(5)  .1459(5)  .0531(13) Uani d . 1 . . C
  H5  -.0219  .6820  .1621  .064 Uiso calc R 1 . . H
  C6  .3673(8)  .9793(5)  .2340(5)  .0702(18) Uani d . 1 . . C
  H6A  .4594  .9620  .2795  .105 Uiso calc R 1 . . H
  H6B  .3119 1.0151  .2783  .105 Uiso calc R 1 . . H
  H6C  .3890 1.0353  .1822  .105 Uiso calc R 1 . . H
  N2  .0811(4)  .4191(3)  .1267(4)  .0446(10) Uani d . 1 . . N
  C11  .0148(5)  .4081(5)  .2073(4)  .0484(12) Uani d . 1 . . C
  H11  -.0746  .4387  .2011  .058 Uiso calc R 1 . . H
  C12  .0707(6)  .3549(6)  .2977(5)  .0584(15) Uani d . 1 . . C
  H12  .0209  .3501  .3530  .070 Uiso calc R 1 . . H
  C13  .2009(6)  .3075(6)  .3090(5)  .0617(16) Uani d . 1 . . C
  C14  .2665(6)  .3168(5)  .2249(5)  .0604(16) Uani d . 1 . . C
  H14  .3541  .2844  .2280  .072 Uiso calc R 1 . . H
  C15  .2060(6)  .3725(5)  .1375(5)  .0556(15) Uani d . 1 . . C
  H15  .2544  .3787  .0814  .067 Uiso calc R 1 . . H
  C16  .2627(10)  .2464(10)  .4067(6)  .112(3) Uani d . 1 . . C
  H16A  .2237  .1608  .3952  .168 Uiso calc R 1 . . H
  H16B  .2349  .2809  .4680  .168 Uiso calc R 1 . . H
  H16C  .3700  .2576  .4207  .168 Uiso calc R 1 . . H
  Br1  .62702(5)  .26124(4)  .19112(4)  .04181(17) Uani d . 1 . . Br
  C31  .6179(6)  .5627(5)  .2525(5)  .0553(14) Uani d . 1 . . C
  H31  .6014  .4735  .2520  .066 Uiso calc R 1 . . H
  Cl2  .49222(18)  .61836(16)  .31322(14)  .0718(4) Uani d . 1 . . Cl
  Cl3  .5892(2)  .60163(17)  .11939(13)  .0750(5) Uani d . 1 . . Cl
  Cl4  .80040(17)  .61693(15)  .32598(14)  .0706(4) Uani d . 1 . . Cl
  C41  .7651(7)  .2137(6)  .4654(5)  .0657(16) Uani d . 1 . . C
  H41  .7420  .2152  .3860  .079 Uiso calc R 1 . . H
  Cl5  .8022(3)  .3594(2)  .5238(2)  .1168(8) Uani d . 1 . . Cl
  Cl6  .9219(2)  .1459(2)  .50962(17)  .1009(7) Uani d . 1 . . Cl
  Cl7  .6168(2)  .1328(2)  .50171(17)  .1016(7) Uani d . 1 . . Cl
  C51  .7942(6)  .0162(5)  .1363(4)  .0553(14) Uani d . 1 . . C
  H51  .7347  .0819  .1384  .066 Uiso calc R 1 . . H
  Cl8  .8133(3)  -.0525(3)  .25644(15)  .1126(9) Uani d . 1 . . Cl
  Cl9  .96476(18)  .07808(15)  .11516(19)  .0869(6) Uani d . 1 . . Cl
  Cl10  .69904(19)  -.08931(13)  .03056(13)  .0665(4) Uani d . 1 . . Cl
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  .0434(10)  .0317(9)  .0641(12)  -.0087(8)  .0286(9)  -.0077(8)
  N1  .040(2)  .0303(19)  .059(3)  -.0047(16)  .0232(19)  -.0030(18)
  C1  .036(2)  .032(2)  .055(3)  .0036(19)  .022(2)  .006(2)
  C2  .034(2)  .038(3)  .054(3)  -.003(2)  .013(2)  .010(2)
  C3  .049(3)  .030(2)  .044(3)  -.002(2)  .005(2)  .006(2)
  C4  .062(3)  .039(3)  .058(3)  .000(2)  .027(3)  -.007(2)
  C5  .047(3)  .049(3)  .069(3)  -.006(2)  .034(3)  -.007(3)
  C6  .085(5)  .051(3)  .058(4)  -.025(3)  .009(3)  -.003(3)
  N2  .039(2)  .029(2)  .066(3)  -.0087(16)  .025(2)  -.0111(18)
  C11  .034(2)  .052(3)  .063(3)  .006(2)  .022(2)  -.008(2)
  C12  .050(3)  .077(4)  .051(3)  .019(3)  .016(3)  -.008(3)
  C13  .041(3)  .077(4)  .060(3)  .012(3)  .001(3)  -.020(3)
  C14  .030(3)  .055(3)  .094(5)  -.001(2)  .019(3)  -.020(3)
  C15  .041(3)  .043(3)  .090(4)  -.004(2)  .038(3)  -.011(3)
  C16  .090(6)  .174(9)  .071(5)  .074(6)  -.009(4)  -.011(5)
  Br1  .0402(3)  .0343(3)  .0558(3)  .00449(19)  .0228(2)  -.00141(19)
  C31  .053(3)  .045(3)  .067(4)  .005(2)  .017(3)  -.009(3)
  Cl2  .0631(9)  .0792(11)  .0768(10)  .0119(8)  .0273(8)  -.0116(8)
  Cl3  .0831(11)  .0857(12)  .0646(9)  .0302(9)  .0246(8)  .0048(8)
  Cl4  .0504(8)  .0731(10)  .0827(11)  .0020(7)  .0139(7)  -.0174(8)
  C41  .058(4)  .072(4)  .060(4)  -.001(3)  .006(3)  .007(3)
  Cl5  .155(2)  .0711(13)  .1175(18)  .0053(14)  .0301(16)  -.0071(12)
  Cl6  .0768(12)  .1359(19)  .0813(12)  .0357(12)  -.0038(10)  -.0143(12)
  Cl7  .0639(11)  .1295(18)  .0934(14)  -.0177(11)  -.0007(10)  .0397(13)
  C51  .062(3)  .049(3)  .055(3)  .022(3)  .008(3)  -.003(2)
  Cl8  .143(2)  .154(2)  .0550(10)  .0752(18)  .0215(11)  .0216(12)
  Cl9  .0529(9)  .0564(9)  .1363(17)  .0028(7)  -.0007(10)  .0005(10)
  Cl10  .0774(10)  .0497(8)  .0677(9)  -.0097(7)  .0223(8)  -.0042(7)
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 H1SI . 1.400(10)
  ?
  Si1 N1 2_565 1.958(4) ?
  Si1 N1 . 1.958(4) y
  Si1 N2 . 1.959(5) y
  Si1 N2 2_565 1.959(5) ?
  Si1 H1SI . 1.402(10) ?
  N1 C1 . 1.339(6) ?
  N1 C5 . 1.352(6) ?
  C1 C2 . 1.370(7) ?
  C1 H1 .  .950 ?
  C2 C3 . 1.385(7) ?
  C2 H2 .  .950 ?
  C3 C4 . 1.395(7) ?
  C3 C6 . 1.499(7) ?
  C4 C5 . 1.366(7) ?
  C4 H4 .  .950 ?
  C5 H5 .  .950 ?
  C6 H6A .  .980 ?
  C6 H6B .  .980 ?
  C6 H6C .  .980 ?
  N2 C15 . 1.346(7) ?
  N2 C11 . 1.347(6) ?
  C11 C12 . 1.365(8) ?
  C11 H11 .  .950 ?
  C12 C13 . 1.396(8) ?
  C12 H12 .  .950 ?
  C13 C14 . 1.382(9) ?
  C13 C16 . 1.501(10) ?
  C14 C15 . 1.362(9) ?
  C14 H14 .  .950 ?
  C15 H15 .  .950 ?
  C16 H16A .  .980 ?
  C16 H16B .  .980 ?
  C16 H16C .  .980 ?
  C31 Cl2 . 1.754(6) ?
  C31 Cl3 . 1.764(6) ?
  C31 Cl4 . 1.772(6) ?
  C31 H31 . 1.000 ?
  C41 Cl5 . 1.741(7) ?
  C41 Cl7 . 1.743(7) ?
  C41 Cl6 . 1.757(7) ?
  C41 H41 . 1.000 ?
  C51 Cl8 . 1.751(6) ?
  C51 Cl10 . 1.756(6) ?
  C51 Cl9 . 1.761(6) ?
  C51 H51 . 1.000 ?