#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2012948.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_2012948
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2002
_journal_volume  58
_journal_page_first  o555
_journal_page_last  o557
_publ_section_title
;
The low-temperature phase of diisopropylammonium bromide
;
loop_
_publ_author_name
  'Haberecht, Monika'
  'Lerner, Hans-Wolfram'
  'Bolte, Michael'
_chemical_formula_moiety  'C6 H16 N 1+, Br 1-'
_chemical_formula_sum  'C6 H16 Br N'
_chemical_formula_iupac  'C6 H16 N 1+, Br 1-'
_chemical_formula_weight  182.11
_symmetry_cell_setting  Monoclinic
_symmetry_space_group_name_H-M  'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'
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'
_cell_length_a  8.2712(13)
_cell_length_b  7.9726(12)
_cell_length_c  13.390(2)
_cell_angle_alpha  90.00
_cell_angle_beta  90.762(12)
_cell_angle_gamma  90.00
_cell_volume  882.9(2)
_cell_formula_units_Z  4
_cell_measurement_temperature  173(2)
_exptl_crystal_density_diffrn  1.370
_diffrn_ambient_temperature  173(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 0.75616(6) 0.76063(5) 0.88940(3) 0.0355(2) Uani d . 1 . . Br
  N1 0.6767(4) 0.6636(4) 0.6542(3) 0.0245(7) Uani d . 1 . . N
  H1A 0.6970 0.5512 0.6452 0.029 Uiso calc R 1 . . H
  H1B 0.6997 0.6879 0.7200 0.029 Uiso calc R 1 . . H
  C1 0.7945(5) 0.7613(5) 0.5904(3) 0.0271(9) Uani d . 1 . . C
  H1 0.7814 0.8837 0.6046 0.033 Uiso calc R 1 . . H
  C11 0.7601(6) 0.7309(7) 0.4798(3) 0.0382(11) Uani d . 1 . . C
  H11A 0.6496 0.7668 0.4634 0.057 Uiso calc R 1 . . H
  H11B 0.7717 0.6111 0.4651 0.057 Uiso calc R 1 . . H
  H11C 0.8368 0.7952 0.4399 0.057 Uiso calc R 1 . . H
  C12 0.9657(6) 0.7081(7) 0.6213(4) 0.0391(11) Uani d . 1 . . C
  H12A 0.9829 0.7312 0.6925 0.059 Uiso calc R 1 . . H
  H12B 1.0445 0.7712 0.5822 0.059 Uiso calc R 1 . . H
  H12C 0.9793 0.5878 0.6089 0.059 Uiso calc R 1 . . H
  C2 0.4973(5) 0.6923(6) 0.6366(3) 0.0277(9) Uani d . 1 . . C
  H2 0.4689 0.6615 0.5661 0.033 Uiso calc R 1 . . H
  C21 0.4557(6) 0.8752(6) 0.6535(4) 0.0425(12) Uani d . 1 . . C
  H21A 0.5154 0.9451 0.6064 0.064 Uiso calc R 1 . . H
  H21B 0.4855 0.9070 0.7220 0.064 Uiso calc R 1 . . H
  H21C 0.3393 0.8919 0.6430 0.064 Uiso calc R 1 . . H
  C22 0.4082(6) 0.5767(7) 0.7067(4) 0.0388(11) Uani d . 1 . . C
  H22A 0.4382 0.4602 0.6928 0.058 Uiso calc R 1 . . H
  H22B 0.2914 0.5906 0.6967 0.058 Uiso calc R 1 . . H
  H22C 0.4373 0.6045 0.7759 0.058 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 0.0400(3) 0.0320(3) 0.0343(3) -0.0015(2) -0.00237(19) -0.00176(19)
  N1 0.0243(17) 0.0251(17) 0.0243(18) -0.0002(14) 0.0015(14) -0.0001(13)
  C1 0.028(2) 0.023(2) 0.030(2) -0.0019(16) 0.0075(17) 0.0021(16)
  C11 0.032(2) 0.058(3) 0.025(2) 0.005(2) -0.0013(18) 0.007(2)
  C12 0.024(2) 0.053(3) 0.040(2) -0.004(2) 0.0067(19) -0.001(2)
  C2 0.020(2) 0.030(2) 0.032(2) 0.0024(16) -0.0059(17) -0.0063(17)
  C21 0.030(2) 0.033(3) 0.064(3) 0.005(2) -0.002(2) -0.001(2)
  C22 0.026(2) 0.046(3) 0.044(3) -0.002(2) 0.004(2) 0.000(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
  N1 C2 . 1.517(5) y
  N1 C1 . 1.519(5) y
  N1 H1A . 0.9200 ?
  N1 H1B . 0.9200 ?
  C1 C11 . 1.523(6) y
  C1 C12 . 1.529(6) y
  C1 H1 . 1.0000 ?
  C11 H11A . 0.9800 ?
  C11 H11B . 0.9800 ?
  C11 H11C . 0.9800 ?
  C12 H12A . 0.9800 ?
  C12 H12B . 0.9800 ?
  C12 H12C . 0.9800 ?
  C2 C22 . 1.514(7) y
  C2 C21 . 1.516(7) y
  C2 H2 . 1.0000 ?
  C21 H21A . 0.9800 ?
  C21 H21B . 0.9800 ?
  C21 H21C . 0.9800 ?
  C22 H22A . 0.9800 ?
  C22 H22B . 0.9800 ?
  C22 H22C . 0.9800 ?