#------------------------------------------------------------------------------
#$Date: 2011-09-17 23:27:16 +0300 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2008333.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_2008333
loop_
_publ_author_name
'Zaleski, Jacek'
'Daszkiewicz, Zdzis\/law'
'Kyzio\/l, Janusz'
_publ_section_title
;
1-methyl-4-(N-Methylnitramino)pyridinium bromide
;
_journal_name_full               'Acta Crystallographica Section C'
_journal_volume                  55
_journal_year                    1999
_chemical_formula_moiety         'C7 H10 N3 O2^+^.Br^-^'
_chemical_formula_structural     'see form.eps'
_chemical_formula_sum            'C7 H10 Br N3 O2'
_chemical_formula_weight         248.09
_chemical_melting_point          425.15
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   10.480(2)
_cell_length_b                   11.949(2)
_cell_length_c                   15.005(3)
_cell_measurement_temperature    295(2)
_cell_volume                     1879.0(6)
_diffrn_ambient_temperature      295(2)
_exptl_crystal_density_diffrn    1.754
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '152 \%C' was changed to '425.15' -
it was converted from degrees Celsius(C) to Kelvins(K).

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               2008333
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, 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
Br 0.18320(3) 0.81321(3) 0.19176(3) 0.04751(16) Uani d . 1 . . Br
O9 0.1244(2) 0.31147(18) -0.02325(18) 0.0481(6) Uani d . 1 . . O
O10 0.0460(2) 0.4206(2) 0.07845(18) 0.0481(7) Uani d . 1 . . O
N8 0.1249(3) 0.3968(2) 0.0217(2) 0.0362(7) Uani d . 1 . . N
N7 0.2165(2) 0.4743(2) 0.0047(2) 0.0365(7) Uani d . 1 . . N
C4 0.3081(3) 0.4538(2) -0.0616(2) 0.0312(7) Uani d . 1 . . C
C3 0.3291(3) 0.5347(3) -0.1255(2) 0.0386(8) Uani d . 1 . . C
H3A 0.284(3) 0.602(3) -0.125(3) 0.053(11) Uiso d . 1 . . H
C2 0.4147(3) 0.5157(3) -0.1910(3) 0.0385(8) Uani d . 1 . . C
H2A 0.430(3) 0.570(3) -0.240(3) 0.049(11) Uiso d . 1 . . H
N1 0.4808(3) 0.4194(2) -0.19363(19) 0.0347(7) Uani d . 1 . . N
C6 0.4638(4) 0.3408(3) -0.1311(3) 0.0418(9) Uani d . 1 . . C
H6A 0.513(3) 0.273(3) -0.143(2) 0.046(10) Uiso d . 1 . . H
C5 0.3798(3) 0.3563(3) -0.0637(3) 0.0411(8) Uani d . 1 . . C
H5A 0.370(4) 0.304(3) -0.016(3) 0.063(12) Uiso d . 1 . . H
C12 0.5694(4) 0.3985(4) -0.2681(3) 0.0483(10) Uani d . 1 . . C
H12A 0.593(5) 0.474(5) -0.296(3) 0.112(19) Uiso d . 1 . . H
H12B 0.634(4) 0.347(4) -0.255(3) 0.071(13) Uiso d . 1 . . H
H12C 0.532(5) 0.368(4) -0.313(3) 0.087(18) Uiso d . 1 . . H
C11 0.2140(4) 0.5753(3) 0.0586(3) 0.0448(10) Uani d . 1 . . C
H11A 0.226(4) 0.555(4) 0.120(4) 0.087(17) Uiso d . 1 . . H
H11B 0.285(3) 0.620(3) 0.045(3) 0.050(11) Uiso d . 1 . . H
H11C 0.132(4) 0.615(3) 0.052(3) 0.073(13) Uiso d . 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
Br 0.0521(2) 0.0396(2) 0.0508(3) -0.00500(17) 0.00366(19) -0.00610(17)
O9 0.0562(15) 0.0379(14) 0.0502(17) -0.0126(12) 0.0006(13) -0.0071(13)
O10 0.0435(14) 0.0508(15) 0.0501(17) 0.0014(11) 0.0099(13) 0.0064(13)
N8 0.0377(14) 0.0334(15) 0.0375(18) -0.0034(13) -0.0042(14) 0.0090(14)
N7 0.0399(15) 0.0315(14) 0.0381(18) -0.0055(12) 0.0042(13) -0.0006(13)
C4 0.0340(16) 0.0281(15) 0.0316(19) -0.0055(14) -0.0033(14) 0.0011(14)
C3 0.040(2) 0.0296(17) 0.046(2) 0.0044(16) -0.0001(17) 0.0068(16)
C2 0.0394(18) 0.0322(16) 0.044(2) -0.0004(15) 0.0005(18) 0.0096(18)
N1 0.0317(15) 0.0349(14) 0.0377(17) -0.0037(11) -0.0019(13) 0.0051(13)
C6 0.049(2) 0.0295(17) 0.047(2) 0.0050(16) -0.0045(18) 0.0029(17)
C5 0.050(2) 0.0312(18) 0.042(2) 0.0011(15) 0.0014(19) 0.0069(18)
C12 0.045(2) 0.054(2) 0.046(3) 0.002(2) 0.005(2) -0.003(2)
C11 0.048(2) 0.0352(19) 0.051(3) -0.0060(17) 0.0028(19) -0.0082(19)
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
O9 N8 . 1.222(3) y
O10 N8 . 1.221(4) y
N8 N7 . 1.358(4) y
N7 C4 . 1.403(4) y
N7 C11 . 1.453(4) y
C4 C3 . 1.379(4) ?
C4 C5 . 1.387(4) ?
C3 C2 . 1.350(5) ?
C2 N1 . 1.343(4) ?
N1 C6 . 1.339(4) ?
N1 C12 . 1.474(5) y
C6 C5 . 1.354(5) ?