#------------------------------------------------------------------------------
#$Date: 2016-02-16 17:55:33 +0100 (mar 16 de feb de 2016) $
#$Revision: 176466 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/10/8101038.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_8101038
loop_
_publ_author_name
'Bekaert, A.'
'Barberan, O.'
'Kaloun, E. B.'
'Danan, A.'
'Brion, J. D.'
'Lemoine, L.'
'Viossat, B.'
_publ_section_title
;
Crystal structure of N-methylpyrrolidone-2-one-N-methylpyrrolidine-
2-onium perbromide, C₁₀H₁₉Br₃N₂O₂
;
_journal_issue                   3
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              457
_journal_page_last               458
_journal_volume                  216
_journal_year                    2001
_chemical_formula_structural     'C10 H19 Br3 N2 O2'
_chemical_formula_sum            'C5 H9.5 Br1.5 N O'
_chemical_formula_weight         219.50
_chemical_melting_point          396.1(10)
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 107.42(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.680(2)
_cell_length_b                   10.621(1)
_cell_length_c                   9.975(2)
_cell_measurement_temperature    293(2)
_cell_volume                     776.3(3)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.878
_exptl_crystal_density_meas      1.86
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '122-124 oC' was changed to
'396.1(10)' - it was converted from degrees Celsius(C) to Kelvins(K),
the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C5 H9.50 Br1.50 N O'
_cod_database_code               8101038
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.5000 0.5000 0.5000 0.0664(4) Uani 1 2 d S . .
Br2 Br 0.72495(10) 0.48737(8) 0.35973(9) 0.0921(4) Uani 1 4 d . . .
N1 N 0.1527(5) 0.1977(3) 0.3929(4) 0.0517(9) Uani 1 4 d . . .
O2 O 0.3600(5) 0.0517(3) 0.4999(4) 0.0654(10) Uani 1 4 d . . .
H2 H 0.46(3) 0.040(18) 0.51(2) 0.113(8) Uiso 0.50 4 d P . .
C2 C 0.3012(5) 0.1332(4) 0.4037(4) 0.0481(10) Uani 1 4 d . . .
C3 C 0.3863(7) 0.1724(5) 0.2955(6) 0.0642(12) Uani 1 4 d . . .
H31 H 0.3955 0.1016 0.2365 0.113(8) Uiso 1 4 calc R . .
H32 H 0.5076 0.2061 0.3389 0.113(8) Uiso 1 4 calc R . .
C4 C 0.2618(7) 0.2724(4) 0.2103(5) 0.0582(11) Uani 1 4 d . . .
H41 H 0.2149 0.2471 0.1126 0.113(8) Uiso 1 4 calc R . .
H42 H 0.3265 0.3515 0.2152 0.113(8) Uiso 1 4 calc R . .
C5 C 0.1072(6) 0.2855(4) 0.2757(4) 0.0673(13) Uani 1 4 d . . .
H51 H 0.1005 0.3709 0.3082 0.113(8) Uiso 1 4 calc R . .
H52 H -0.0089 0.2638 0.2083 0.113(8) Uiso 1 4 calc R . .
C6 C 0.0392(6) 0.1848(4) 0.4845(4) 0.0756(15) Uani 1 4 d R . .
H61 H -0.0623 0.2416 0.4548 0.113(8) Uiso 1 4 calc R . .
H62 H 0.1095 0.2043 0.5792 0.113(8) Uiso 1 4 calc R . .
H63 H -0.0049 0.0999 0.4803 0.113(8) Uiso 1 4 calc R . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 Br2 2.5314(8) 3_666 ?
Br1 Br2 2.5314(8) . ?
N1 C2 1.307(5) . ?
N1 C6 1.445(5) . ?
N1 C5 1.454(5) . ?
O2 C2 1.271(6) . ?
C2 C3 1.479(6) . ?
C3 C4 1.510(7) . ?
C4 C5 1.522(6) . ?
