#------------------------------------------------------------------------------
#$Date: 2011-09-17 22:27:16 +0200 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2011550.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_2011550
loop_
_publ_author_name
'Bolte, Michael'
'Hensen, Karl'
'Faber, Alexander'
_publ_section_title
;
Tetrakis(3,5-dimethylpyridine)dihydridosilicon dibromide bis(acetonitrile)
solvate and 3,5-dimethylpyridinium bromide
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              e524
_journal_page_last               e525
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          'C28 H38 N4 Si 2+, 2Br 1-, 2C2 H3 N1'
_chemical_formula_moiety         'C28 H38 N4 Si 2+, 2Br 1-, 2C2 H3 N1'
_chemical_formula_sum            'C32 H44 Br2 N6 Si'
_chemical_formula_weight         700.64
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 94.490(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.636(2)
_cell_length_b                   11.237(2)
_cell_length_c                   16.242(3)
_cell_measurement_temperature    173(2)
_cell_volume                     1753.3(6)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.327
_[local]_cod_cif_authors_sg_H-M  'P 21/c'
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               2011550
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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 .59423(4) .11115(3) .18448(2) .04740(14) Uani d . 1 . . Br
Si1 .5000 .0000 .5000 .0199(2) Uani d S 1 . . Si
H1 .502(3) .053(3) .5730(19) .029(8) Uiso d . 1 . . H
N11 .4049(2) .14032(19) .44785(13) .0209(4) Uani d . 1 . . N
C12 .3822(3) .2368(3) .49314(17) .0261(6) Uani d . 1 . . C
H12 .4135 .2371 .5501 .031 Uiso calc R 1 . . H
C13 .3147(3) .3360(3) .45965(18) .0294(6) Uani d . 1 . . C
C13' .2906(4) .4435(3) .5117(2) .0463(9) Uani d . 1 . . C
H13A .1910 .4509 .5191 .069 Uiso calc R 1 . . H
H13B .3227 .5149 .4841 .069 Uiso calc R 1 . . H
H13C .3424 .4348 .5657 .069 Uiso calc R 1 . . H
C14 .2698(3) .3325(3) .37583(18) .0296(6) Uani d . 1 . . C
H14 .2205 .3983 .3513 .036 Uiso calc R 1 . . H
C15 .2962(3) .2342(3) .32808(17) .0266(6) Uani d . 1 . . C
C15' .2540(4) .2312(3) .23679(19) .0407(8) Uani d . 1 . . C
H15A .3354 .2473 .2060 .061 Uiso calc R 1 . . H
H15B .1828 .2920 .2234 .061 Uiso calc R 1 . . H
H15C .2163 .1526 .2216 .061 Uiso calc R 1 . . H
C16 .3652(3) .1391(3) .36667(18) .0261(6) Uani d . 1 . . C
H16 .3852 .0711 .3349 .031 Uiso calc R 1 . . H
N21 .6830(2) .0721(2) .48468(14) .0219(5) Uani d . 1 . . N
C22 .7484(3) .0463(3) .41690(18) .0262(6) Uani d . 1 . . C
H22 .7042 -.0052 .3765 .031 Uiso calc R 1 . . H
C23 .8784(3) .0924(3) .40378(19) .0315(6) Uani d . 1 . . C
C23' .9475(4) .0621(4) .3263(2) .0473(9) Uani d . 1 . . C
H23A .9990 .1315 .3085 .071 Uiso calc R 1 . . H
H23B .8764 .0397 .2826 .071 Uiso calc R 1 . . H
H23C 1.0119 -.0045 .3374 .071 Uiso calc R 1 . . H
C24 .9389(3) .1684(3) .4636(2) .0350(7) Uani d . 1 . . C
H24 1.0283 .2008 .4567 .042 Uiso calc R 1 . . H
C25 .8719(3) .1984(3) .5333(2) .0333(7) Uani d . 1 . . C
C25' .9340(4) .2821(4) .5985(2) .0533(10) Uani d . 1 . . C
H25A .8780 .3549 .5985 .080 Uiso calc R 1 . . H
H25B 1.0294 .3022 .5867 .080 Uiso calc R 1 . . H
H25C .9350 .2438 .6527 .080 Uiso calc R 1 . . H
C26 .7423(3) .1470(3) .54165(18) .0280(6) Uani d . 1 . . C
H26 .6943 .1655 .5890 .034 Uiso calc R 1 . . H
N1 .0894(4) .5963(4) .6810(3) .0832(14) Uani d . 1 . . N
C2 .2016(5) .6212(3) .6741(3) .0503(9) Uani d . 1 . . C
C3 .3456(4) .6544(3) .6640(3) .0499(9) Uani d . 1 . . C
H3A .3541 .6802 .6069 .075 Uiso calc R 1 . . H
H3B .4063 .5857 .6763 .075 Uiso calc R 1 . . H
H3C .3731 .7196 .7018 .075 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 .0436(2) .0472(2) .0509(2) .00162(16) .00004(15) -.01632(17)
Si1 .0192(5) .0217(5) .0187(5) -.0016(4) -.0002(4) .0007(4)
N11 .0233(11) .0206(11) .0187(11) -.0048(9) .0007(8) .0023(8)
C12 .0283(14) .0270(14) .0230(13) -.0027(11) .0010(11) .0023(11)
C13 .0322(15) .0269(15) .0293(15) -.0006(12) .0041(12) .0017(12)
C13' .070(3) .0298(17) .0395(19) .0140(17) .0040(17) -.0016(14)
C14 .0253(14) .0302(15) .0331(16) .0018(12) .0011(12) .0094(12)
C15 .0215(13) .0327(15) .0251(14) -.0033(11) -.0013(11) .0055(11)
C15' .0423(18) .050(2) .0278(16) .0066(16) -.0105(14) .0054(14)
C16 .0230(13) .0282(14) .0267(14) -.0022(11) -.0002(11) -.0014(11)
N21 .0205(11) .0216(11) .0232(11) -.0023(9) -.0014(9) .0030(9)
C22 .0260(14) .0245(14) .0281(14) -.0020(11) .0017(11) .0018(11)
C23 .0252(14) .0337(16) .0359(16) -.0012(12) .0050(12) .0060(13)
C23' .0338(17) .062(2) .048(2) -.0074(17) .0170(15) -.0027(18)
C24 .0182(13) .0396(18) .0464(19) -.0068(12) -.0024(13) .0089(14)
C25 .0258(15) .0369(17) .0356(16) -.0067(12) -.0077(12) .0038(13)
C25' .0387(19) .065(3) .053(2) -.0210(18) -.0113(17) -.011(2)
C26 .0241(14) .0329(15) .0262(14) -.0020(12) -.0035(11) .0028(12)
N1 .063(3) .077(3) .114(4) -.001(2) .038(3) .030(3)
C2 .064(3) .037(2) .052(2) .0054(18) .0178(19) .0083(16)
C3 .053(2) .0368(19) .060(2) -.0004(17) .0039(18) -.0132(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 3_656 1.33(3) ?
Si1 H1 . 1.33(3) ?
Si1 N21 . 1.974(2) ?
Si1 N21 3_656 1.974(2) ?
Si1 N11 . 1.980(2) ?
Si1 N11 3_656 1.980(2) ?
Si1 H1 . 1.33(3) ?
N11 C12 . 1.338(4) ?
N11 C16 . 1.344(4) ?
C12 C13 . 1.380(4) ?
C12 H12 . .9500 ?
C13 C14 . 1.396(4) ?
C13 C13' . 1.503(4) ?
C13' H13A . .9800 ?
C13' H13B . .9800 ?
C13' H13C . .9800 ?
C14 C15 . 1.385(4) ?
C14 H14 . .9500 ?
C15 C16 . 1.382(4) ?
C15 C15' . 1.507(4) ?
C15' H15A . .9800 ?
C15' H15B . .9800 ?
C15' H15C . .9800 ?
C16 H16 . .9500 ?
N21 C22 . 1.342(4) ?
N21 C26 . 1.345(4) ?
C22 C23 . 1.388(4) ?
C22 H22 . .9500 ?
C23 C24 . 1.387(5) ?
C23 C23' . 1.507(5) ?
C23' H23A . .9800 ?
C23' H23B . .9800 ?
C23' H23C . .9800 ?
C24 C25 . 1.387(5) ?
C24 H24 . .9500 ?
C25 C26 . 1.392(4) ?
C25 C25' . 1.506(5) ?
C25' H25A . .9800 ?
C25' H25B . .9800 ?
C25' H25C . .9800 ?
C26 H26 . .9500 ?
N1 C2 . 1.130(5) ?
C2 C3 . 1.459(6) ?
C3 H3A . .9800 ?
C3 H3B . .9800 ?
C3 H3C . .9800 ?