#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2200128.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_2200128
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2001
_journal_volume  57
_journal_page_first  o209
_journal_page_last  o211
_publ_section_title
;
Dihydridotetrakis(4-picoline-N)silicon dichloride chloroform hexasolvate
;
loop_
_publ_author_name
  'Stumpf, Thorsten'
  'Bolte, Michael'
_chemical_formula_moiety  'C24 H30 N4 Si 2+, 2Cl 1-, 6C H Cl3'
_chemical_formula_sum  'C30 H36 Cl20 N4 Si'
_chemical_formula_iupac  'C24 H30 N4 Si 2+, 2Cl 1-, 6C H Cl3'
_chemical_formula_weight  1189.72
_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  9.3854(8)
_cell_length_b  11.0958(9)
_cell_length_c  12.7495(11)
_cell_angle_alpha  93.018(5)
_cell_angle_beta  101.092(5)
_cell_angle_gamma  97.548(4)
_cell_volume  1287.47(19)
_cell_formula_units_Z  1
_cell_measurement_temperature  150(2)
_exptl_crystal_density_diffrn  1.534
_diffrn_ambient_temperature  150(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  .0296(4) Uani d S 1 . . Si
  H1SI  .108(5)  .476(4)  -.053(3)  .016(11) Uiso d . 1 . . H
  N1  .1178(4)  .6531(4)  .0666(3)  .0294(9) Uani d . 1 . . N
  C1  .2401(6)  .6974(5)  .0340(4)  .0344(12) Uani d . 1 . . C
  H1  .2671  .6554  -.0243  .041 Uiso calc R 1 . . H
  C2  .3278(6)  .8019(5)  .0825(5)  .0390(13) Uani d . 1 . . C
  H2  .4132  .8316  .0567  .047 Uiso calc R 1 . . H
  C3  .2930(6)  .8639(5)  .1680(4)  .0399(13) Uani d . 1 . . C
  C4  .1651(6)  .8182(5)  .1995(4)  .0404(13) Uani d . 1 . . C
  H4  .1361  .8590  .2577  .048 Uiso calc R 1 . . H
  C5  .0805(6)  .7155(5)  .1481(4)  .0383(12) Uani d . 1 . . C
  H5  -.0080  .6868  .1704  .046 Uiso calc R 1 . . H
  C6  .3894(8)  .9760(6)  .2251(6)  .0604(18) Uani d . 1 . . C
  H6A  .4658  .9522  .2807  .091 Uiso calc R 1 . . H
  H6B  .3302 1.0273  .2583  .091 Uiso calc R 1 . . H
  H6C  .4353 1.0218  .1736  .091 Uiso calc R 1 . . H
  N2  .0881(4)  .4163(3)  .1220(3)  .0308(9) Uani d . 1 . . N
  C11  .0297(6)  .4069(5)  .2096(4)  .0374(12) Uani d . 1 . . C
  H11  -.0609  .4363  .2096  .045 Uiso calc R 1 . . H
  C12  .0944(7)  .3571(5)  .2986(5)  .0440(14) Uani d . 1 . . C
  H12  .0505  .3546  .3598  .053 Uiso calc R 1 . . H
  C13  .2251(7)  .3098(5)  .2999(5)  .0460(14) Uani d . 1 . . C
  C14  .2827(6)  .3168(5)  .2080(5)  .0407(13) Uani d . 1 . . C
  H14  .3707  .2846  .2044  .049 Uiso calc R 1 . . H
  C15  .2130(6)  .3701(5)  .1226(5)  .0361(12) Uani d . 1 . . C
  H15  .2550  .3746  .0606  .043 Uiso calc R 1 . . H
  C16  .3002(9)  .2539(8)  .3958(6)  .077(2) Uani d . 1 . . C
  H16A  .2438  .1750  .4029  .115 Uiso calc R 1 . . H
  H16B  .3071  .3082  .4603  .115 Uiso calc R 1 . . H
  H16C  .3990  .2420  .3870  .115 Uiso calc R 1 . . H
  Cl1  .65044(15)  .25888(12)  .20878(11)  .0386(3) Uani d . 1 . . Cl
  C31  .6162(7)  .5510(5)  .2619(5)  .0461(14) Uani d . 1 . . C
  H31  .6061  .4606  .2657  .055 Uiso calc R 1 . . H
  Cl2  .4844(2)  .60734(17)  .32400(16)  .0677(5) Uani d . 1 . . Cl
  Cl3  .5845(2)  .58228(18)  .12667(14)  .0658(5) Uani d . 1 . . Cl
  Cl4  .79421(19)  .61549(16)  .32824(14)  .0595(4) Uani d . 1 . . Cl
  C41  .7794(7)  .2108(6)  .4661(5)  .0507(15) Uani d . 1 . . C
  H41  .7577  .2131  .3864  .061 Uiso calc R 1 . . H
  Cl5  .7986(3)  .35853(18)  .52606(19)  .0896(7) Uani d . 1 . . Cl
  Cl6  .9442(2)  .1520(2)  .50568(17)  .0782(6) Uani d . 1 . . Cl
  Cl7  .6361(2)  .1190(2)  .50503(17)  .0835(7) Uani d . 1 . . Cl
  C51  .8032(7)  .0146(6)  .1422(5)  .0530(16) Uani d . 1 . . C
  H51  .7404  .0800  .1468  .064 Uiso calc R 1 . . H
  Cl8  .8189(3)  -.0590(3)  .26041(18)  .1050(9) Uani d . 1 . . Cl
  Cl9  .9733(2)  .08113(16)  .1209(2)  .0804(7) Uani d . 1 . . Cl
  Cl10  .7172(2)  -.09081(15)  .03440(15)  .0651(5) 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  .0297(10)  .0215(9)  .0399(11)  .0038(8)  .0129(9)  .0007(8)
  N1  .029(2)  .024(2)  .037(2)  .0056(17)  .0119(18)  .0019(17)
  C1  .034(3)  .030(3)  .042(3)  .004(2)  .013(2)  .004(2)
  C2  .039(3)  .028(3)  .049(3)  -.006(2)  .013(3)  .000(2)
  C3  .044(3)  .030(3)  .040(3)  .001(2)  -.003(2)  .007(2)
  C4  .054(4)  .028(3)  .037(3)  .000(2)  .011(3)  -.006(2)
  C5  .040(3)  .034(3)  .046(3)  .005(2)  .019(3)  .002(2)
  C6  .068(4)  .047(4)  .055(4)  -.016(3)  .004(3)  -.006(3)
  N2  .029(2)  .021(2)  .043(2)  .0026(16)  .0105(19)  -.0021(17)
  C11  .038(3)  .035(3)  .042(3)  .009(2)  .014(2)  -.001(2)
  C12  .051(4)  .048(3)  .039(3)  .018(3)  .016(3)  .003(3)
  C13  .051(4)  .042(3)  .040(3)  .009(3)  -.001(3)  -.005(3)
  C14  .035(3)  .035(3)  .051(3)  .009(2)  .005(3)  -.002(3)
  C15  .032(3)  .031(3)  .048(3)  .007(2)  .013(2)  .000(2)
  C16  .089(6)  .094(6)  .050(4)  .047(5)  -.001(4)  .008(4)
  Cl1  .0443(8)  .0312(7)  .0456(8)  .0125(6)  .0167(6)  .0045(5)
  C31  .059(4)  .034(3)  .049(3)  .010(3)  .019(3)  -.006(3)
  Cl2  .0625(11)  .0692(11)  .0752(12)  .0079(9)  .0315(9)  -.0199(9)
  Cl3  .0739(12)  .0751(12)  .0571(10)  .0287(10)  .0201(9)  .0154(9)
  Cl4  .0527(9)  .0559(10)  .0682(11)  .0030(7)  .0148(8)  -.0083(8)
  C41  .059(4)  .050(4)  .042(3)  .009(3)  .005(3)  .006(3)
  Cl5  .127(2)  .0533(11)  .0940(16)  .0193(12)  .0350(14)  -.0049(10)
  Cl6  .0658(12)  .0859(14)  .0810(13)  .0267(10)  .0005(10)  .0026(11)
  Cl7  .0661(12)  .0966(15)  .0763(13)  -.0176(11)  -.0010(10)  .0323(11)
  C51  .061(4)  .041(3)  .058(4)  .021(3)  .009(3)  -.003(3)
  Cl8  .148(2)  .126(2)  .0620(13)  .0764(18)  .0263(14)  .0311(13)
  Cl9  .0526(10)  .0450(10)  .1359(19)  .0031(8)  .0062(11)  -.0060(11)
  Cl10  .0751(12)  .0440(9)  .0730(12)  -.0101(8)  .0236(9)  -.0102(8)
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 N2 2_565 1.955(4) ?
  Si1 N2 . 1.955(4) y
  Si1 N1 . 1.955(4) y
  Si1 N1 2_565 1.955(4) ?
  Si1 H1SI . 1.37(4) y
  N1 C1 . 1.338(6) ?
  N1 C5 . 1.345(6) ?
  C1 C2 . 1.371(7) ?
  C1 H1 .  .950 ?
  C2 C3 . 1.373(8) ?
  C2 H2 .  .950 ?
  C3 C4 . 1.381(8) ?
  C3 C6 . 1.501(8) ?
  C4 C5 . 1.357(8) ?
  C4 H4 .  .950 ?
  C5 H5 .  .950 ?
  C6 H6A .  .980 ?
  C6 H6B .  .980 ?
  C6 H6C .  .980 ?
  N2 C11 . 1.339(7) ?
  N2 C15 . 1.339(6) ?
  C11 C12 . 1.360(8) ?
  C11 H11 .  .950 ?
  C12 C13 . 1.394(8) ?
  C12 H12 .  .950 ?
  C13 C14 . 1.383(8) ?
  C13 C16 . 1.497(9) ?
  C14 C15 . 1.363(8) ?
  C14 H14 .  .950 ?
  C15 H15 .  .950 ?
  C16 H16A .  .980 ?
  C16 H16B .  .980 ?
  C16 H16C .  .980 ?
  C31 Cl3 . 1.753(6) ?
  C31 Cl2 . 1.754(6) ?
  C31 Cl4 . 1.760(6) ?
  C31 H31 . 1.000 ?
  C41 Cl5 . 1.744(7) ?
  C41 Cl7 . 1.744(7) ?
  C41 Cl6 . 1.753(7) ?
  C41 H41 . 1.000 ?
  C51 Cl8 . 1.742(7) ?
  C51 Cl9 . 1.746(7) ?
  C51 Cl10 . 1.751(6) ?
  C51 H51 . 1.000 ?