#------------------------------------------------------------------------------
#$Date: 2011-09-17 23:27:16 +0300 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2007438.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_2007438
loop_
_publ_author_name
'Bolte, Michael'
'Kettner, Markus'
_publ_section_title
;
The Twinned Crystal Structure of 3,4-Dimethylpyridinehydrobromide
 at 157 K
;
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              963
_journal_page_last               964
_journal_volume                  54
_journal_year                    1998
_chemical_formula_moiety         'C7 H10 N 1+, Br 1-'
_chemical_formula_sum            'C7 H10 Br N'
_chemical_formula_weight         188.07
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                69.9890(10)
_cell_angle_beta                 64.1520(10)
_cell_angle_gamma                89.997(2)
_cell_formula_units_Z            2
_cell_length_a                   7.3367(7)
_cell_length_b                   7.7985(8)
_cell_length_c                   8.3960(9)
_cell_measurement_temperature    157
_cell_volume                     399.85(7)
_diffrn_ambient_temperature      157
_exptl_crystal_density_diffrn    1.562
_refine_ls_R_factor_obs          .0617
_refine_ls_wR_factor_all         .1324
_refine_ls_wR_factor_obs         .1274
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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               2007438
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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 .0527(2) .18021(17) 1.12747(18) .0430(3) Uani d . 1 . . Br
N1 .1897(13) .3823(12) .6779(12) .037(2) Uani d . 1 . . N
H1 .153(13) .305(13) .795(14) .02(2) Uiso d . 1 . . H
C2 .2587(13) .5649(14) .6080(15) .035(2) Uani d . 1 . . C
H2 .2660 .6205 .6901 .042 Uiso calc R 1 . . H
C3 .3202(14) .6750(12) .4160(14) .032(2) Uani d . 1 . . C
C31 .3942(18) .8784(15) .3438(19) .059(4) Uani d . 1 . . C
H31A .3941 .9098 .4473 .089 Uiso calc R 1 . . H
H31B .3028 .9472 .2990 .089 Uiso calc R 1 . . H
H31C .5342 .9115 .2377 .089 Uiso calc R 1 . . H
C4 .3021(14) .5852(13) .3043(13) .031(2) Uani d . 1 . . C
C41 .3515(18) .6936(18) .0992(12) .059(3) Uani d . 1 . . C
H41A .3998 .8245 .0648 .088 Uiso calc R 1 . . H
H41B .2276 .6818 .0840 .088 Uiso calc R 1 . . H
H41C .4592 .6449 .0155 .088 Uiso calc R 1 . . H
C5 .2296(14) .3954(13) .3833(14) .036(2) Uani d . 1 . . C
H5 .2170 .3346 .3071 .043 Uiso calc R 1 . . H
C6 .1763(15) .2966(13) .5721(15) .036(2) Uani d . 1 . . C
H6 .1298 .1665 .6262 .044 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 .0510(7) .0460(5) .0485(6) .0170(6) -.0314(7) -.0256(4)
N1 .029(5) .043(5) .017(4) .006(4) -.005(4) .006(4)
C2 .025(5) .042(6) .051(6) .018(4) -.028(5) -.021(5)
C3 .028(5) .020(5) .044(6) .006(4) -.020(5) -.001(4)
C31 .051(8) .032(6) .083(9) .006(5) -.037(7) -.002(6)
C4 .026(5) .042(6) .021(5) .013(4) -.013(4) -.003(4)
C41 .033(6) .093(9) .011(4) .010(8) .001(5) .009(5)
C5 .030(6) .040(5) .042(6) .011(4) -.014(5) -.024(5)
C6 .030(6) .016(4) .041(6) -.001(4) -.009(5) .005(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
N1 C6 . 1.315(13) ?
N1 C2 . 1.341(13) ?
C2 C3 . 1.399(13) ?
C3 C4 . 1.395(14) ?
C3 C31 . 1.495(14) ?
C4 C5 . 1.391(13) ?
C4 C41 . 1.506(12) ?
C5 C6 . 1.372(13) ?