#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2007272.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_2007272
_journal_name_full  'Acta Crystallographica'
_journal_year  1998
_journal_volume  C54
_publ_section_title
;
Bis(2-hydroxyethyl)(2-nitrobenzyl)ammonium Bromide
;
loop_
_publ_author_name
  'Blake, Alexander J.'
  'Champness, Neil R.'
  'Li, Wan-Sheung'
  'Mountford, Philip'
  'Schr\"oder, Martin'
  'Wilson, Paul J.'
_chemical_name_common  'N-(2-nitrobenzyl)diethanolamine hydrobromide'
_chemical_formula_moiety  'C11 H17 N2 O4 +, Br -'
_chemical_formula_sum  'C11 H17 Br N2 O4'
_chemical_formula_weight  321.18
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'P 21/c'
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'
_cell_length_a  6.644(13)
_cell_length_b  23.030(4)
_cell_length_c  8.856(3)
_cell_angle_alpha  90.00
_cell_angle_beta  99.64(2)
_cell_angle_gamma  90.00
_cell_volume  1336(3)
_cell_formula_units_Z  4
_cell_measurement_temperature  150(2)
_exptl_crystal_density_diffrn  1.597
_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
  Br  .50702(8)  .33941(2)  .47290(6)  .02496(18) Uani d . 1 . . Br
  O1  -.1945(6)  .39233(18)  -.1047(5)  .0330(10) Uani d . 1 . . O
  O2  -.3594(7)  .4732(2)  -.1207(6)  .0515(13) Uani d . 1 . . O
  N1  -.2134(7)  .4434(2)  -.1436(5)  .0288(11) Uani d . 1 . . N
  C1  -.0581(8)  .4706(2)  -.2187(5)  .0266(12) Uani d D 1 . . C
  C2  .0698(7)  .4369(2)  -.2944(5)  .0247(12) Uani d D 1 . . C
  C3  .2152(8)  .4670(2)  -.3590(6)  .0297(13) Uani d D 1 . . C
  H3A  .3049  .4458  -.4115  .036 Uiso calc R 1 . . H
  C4  .2339(9)  .5267(2)  -.3497(6)  .0369(15) Uani d D 1 . . C
  H4A  .3351  .5461  -.3950  .044 Uiso calc R 1 . . H
  C5  .1032(9)  .5582(3)  -.2734(6)  .0375(15) Uani d D 1 . . C
  H5A  .1153  .5993  -.2662  .045 Uiso calc R 1 . . H
  C6  -.0428(9)  .5303(2)  -.2088(6)  .0345(14) Uani d D 1 . . C
  H6A  -.1330  .5518  -.1574  .041 Uiso calc R 1 . . H
  C21  .0523(8)  .3719(2)  -.3221(6)  .0211(11) Uani d . 1 . . C
  H21A  -.0938  .3618  -.3523  .025 Uiso calc R 1 . . H
  H21B  .1222  .3620  -.4090  .025 Uiso calc R 1 . . H
  O11  .2702(6)  .35141(17)  .1215(4)  .0296(9) Uani d . 1 . . O
  H11  .3131  .3477  .2157  .044 Uiso calc R 1 . . H
  C12  .4190(8)  .3301(2)  .0380(6)  .0247(12) Uani d . 1 . . C
  H12A  .4228  .2872  .0415  .030 Uiso calc R 1 . . H
  H12B  .5558  .3451  .0826  .030 Uiso calc R 1 . . H
  C13  .3601(8)  .3507(2)  -.1240(6)  .0256(12) Uani d . 1 . . C
  H13A  .4510  .3326  -.1886  .031 Uiso calc R 1 . . H
  H13B  .3777  .3933  -.1280  .031 Uiso calc R 1 . . H
  N14  .1411(6)  .33521(18)  -.1862(5)  .0194(9) Uani d . 1 . . N
  H14A  .0643  .3416  -.1091  .023 Uiso calc R 1 . . H
  C15  .1209(9)  .2719(2)  -.2307(6)  .0252(12) Uani d . 1 . . C
  H15A  .1538  .2670  -.3349  .030 Uiso calc R 1 . . H
  H15B  .2205  .2489  -.1591  .030 Uiso calc R 1 . . H
  C16  -.0910(9)  .2493(2)  -.2277(6)  .0275(13) Uani d . 1 . . C
  H16A  -.1930  .2729  -.2955  .033 Uiso calc R 1 . . H
  H16B  -.1027  .2085  -.2635  .033 Uiso calc R 1 . . H
  O17  -.1251(7)  .2528(2)  -.0754(4)  .0418(11) Uani d . 1 . . O
  H17  -.2247  .2317  -.0644  .063 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
  Br  .0255(3)  .0247(3)  .0247(3)  -.0002(3)  .0043(2)  -.0004(2)
  O1  .027(2)  .032(2)  .042(2)  .0000(18)  .0118(18)  .0034(19)
  O2  .037(3)  .049(3)  .074(3)  .011(2)  .022(2)  -.002(3)
  N1  .022(3)  .034(3)  .032(3)  .001(2)  .008(2)  -.008(2)
  C1  .025(3)  .025(3)  .028(3)  .000(2)  -.001(2)  .001(2)
  C2  .025(3)  .022(3)  .024(3)  .002(2)  -.003(2)  .000(2)
  C3  .030(3)  .024(3)  .034(3)  -.002(2)  .000(2)  .007(2)
  C4  .036(4)  .031(3)  .041(4)  -.011(3)  -.002(3)  .010(3)
  C5  .048(4)  .020(3)  .041(4)  -.008(3)  -.001(3)  .002(3)
  C6  .036(4)  .022(3)  .041(4)  .009(3)  -.005(3)  -.007(3)
  C21  .023(3)  .023(3)  .018(3)  .004(2)  .003(2)  -.002(2)
  O11  .032(2)  .036(2)  .0205(19)  .0101(18)  .0044(16)  -.0005(17)
  C12  .021(3)  .026(3)  .026(3)  .002(2)  -.002(2)  .003(2)
  C13  .018(3)  .028(3)  .028(3)  -.001(2)  -.003(2)  .002(2)
  N14  .020(2)  .020(2)  .020(2)  -.0015(19)  .0060(17)  -.0022(18)
  C15  .032(3)  .018(3)  .026(3)  .001(2)  .003(2)  .000(2)
  C16  .031(3)  .024(3)  .028(3)  -.002(2)  .004(2)  .004(2)
  O17  .048(3)  .052(3)  .026(2)  -.024(2)  .010(2)  -.001(2)
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
  O1 N1 . 1.226(6) ?
  O2 N1 . 1.233(6) ?
  N1 C1 . 1.459(7) ?
  C1 C6 . 1.382(7) ?
  C1 C2 . 1.401(7) ?
  C2 C3 . 1.388(8) ?
  C2 C21 . 1.518(7) ?
  C3 C4 . 1.383(7) ?
  C4 C5 . 1.390(8) ?
  C5 C6 . 1.367(8) ?
  C21 N14 . 1.507(6) ?
  O11 C12 . 1.417(7) ?
  C12 C13 . 1.500(7) ?
  C13 N14 . 1.510(7) ?
  N14 C15 . 1.511(7) ?
  C15 C16 . 1.506(8) ?
  C16 O17 . 1.407(7) ?