#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2202333.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_2202333
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2003
_journal_volume  59
_journal_page_first  o1151
_journal_page_last  o1152
_publ_section_title
;
Pseudosymmetry in tetradecyltrimethylammonium bromide
;
loop_
_publ_author_name
  'Ramos Silva, Manuela'
  'Matos Beja, Ana'
  'Paix\~ao, Jose Antonio'
_chemical_formula_moiety  'C17 H38 N 1+, Br 1-'
_chemical_formula_sum  'C17 H38 Br N'
_chemical_formula_iupac  'C17 H38 N 1+, Br 1-'
_chemical_formula_weight  336.39
_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  5.6323(13)
_cell_length_b  7.240(2)
_cell_length_c  47.3900(15)
_cell_angle_alpha  90.00
_cell_angle_beta  91.170(11)
_cell_angle_gamma  90.00
_cell_volume  1932.1(7)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.156
_diffrn_ambient_temperature  293(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
  N1 0.4927(3) 0.7501(3) 0.54338(3) 0.0379(4) Uani d . 1 . . N
  C1 0.2998(3) 0.7528(3) 0.56497(4) 0.0422(5) Uani d . 1 . . C
  H1A 0.1857 0.6571 0.5601 0.051 Uiso calc R 1 . . H
  H1B 0.2178 0.8703 0.5635 0.051 Uiso calc R 1 . . H
  C1N 0.6390(4) 0.5784(3) 0.54550(5) 0.0489(6) Uani d . 1 . . C
  H1N1 0.7478 0.5746 0.5302 0.073 Uiso calc R 1 . . H
  H1N2 0.5368 0.4724 0.5446 0.073 Uiso calc R 1 . . H
  H1N3 0.7263 0.5780 0.5631 0.073 Uiso calc R 1 . . H
  C2 0.3766(4) 0.7254(3) 0.59536(4) 0.0515(6) Uani d . 1 . . C
  H2A 0.4216 0.5975 0.5985 0.062 Uiso calc R 1 . . H
  H2B 0.5134 0.8024 0.5997 0.062 Uiso calc R 1 . . H
  C2N 0.6509(4) 0.9152(3) 0.54615(5) 0.0505(6) Uani d . 1 . . C
  H2N1 0.7343 0.9112 0.5640 0.076 Uiso calc R 1 . . H
  H2N2 0.5568 1.0256 0.5450 0.076 Uiso calc R 1 . . H
  H2N3 0.7632 0.9147 0.5312 0.076 Uiso calc R 1 . . H
  C3 0.1750(4) 0.7758(4) 0.61436(5) 0.0573(7) Uani d . 1 . . C
  H3A 0.0323 0.7145 0.6074 0.069 Uiso calc R 1 . . H
  H3B 0.1481 0.9078 0.6129 0.069 Uiso calc R 1 . . H
  C3N 0.3697(4) 0.7551(4) 0.51505(4) 0.0527(6) Uani d . 1 . . C
  H3N1 0.4860 0.7555 0.5005 0.079 Uiso calc R 1 . . H
  H3N2 0.2745 0.8648 0.5136 0.079 Uiso calc R 1 . . H
  H3N3 0.2700 0.6483 0.5129 0.079 Uiso calc R 1 . . H
  C4 0.2116(4) 0.7268(4) 0.64525(4) 0.0553(7) Uani d . 1 . . C
  H4A 0.2197 0.5935 0.6471 0.066 Uiso calc R 1 . . H
  H4B 0.3627 0.7769 0.6518 0.066 Uiso calc R 1 . . H
  C5 0.0178(5) 0.7986(4) 0.66387(5) 0.0547(7) Uani d . 1 . . C
  H5A -0.1345 0.7626 0.6557 0.066 Uiso calc R 1 . . H
  H5B 0.0242 0.9325 0.6639 0.066 Uiso calc R 1 . . H
  C6 0.0312(5) 0.7313(4) 0.69410(4) 0.0546(6) Uani d . 1 . . C
  H6A 0.0217 0.5975 0.6941 0.066 Uiso calc R 1 . . H
  H6B 0.1845 0.7654 0.7022 0.066 Uiso calc R 1 . . H
  C7 -0.1609(5) 0.8068(4) 0.71254(5) 0.0551(7) Uani d . 1 . . C
  H7A -0.3140 0.7796 0.7038 0.066 Uiso calc R 1 . . H
  H7B -0.1450 0.9401 0.7135 0.066 Uiso calc R 1 . . H
  C8 -0.1575(4) 0.7304(4) 0.74246(5) 0.0533(6) Uani d . 1 . . C
  H8A -0.1766 0.5973 0.7416 0.064 Uiso calc R 1 . . H
  H8B -0.0035 0.7556 0.7512 0.064 Uiso calc R 1 . . H
  C9 -0.3481(5) 0.8094(4) 0.76097(5) 0.0545(6) Uani d . 1 . . C
  H9A -0.5020 0.7859 0.7521 0.065 Uiso calc R 1 . . H
  H9B -0.3274 0.9422 0.7621 0.065 Uiso calc R 1 . . H
  C10 -0.3468(5) 0.7308(4) 0.79062(5) 0.0551(6) Uani d . 1 . . C
  H10A -0.3688 0.5981 0.7894 0.066 Uiso calc R 1 . . H
  H10B -0.1923 0.7531 0.7994 0.066 Uiso calc R 1 . . H
  C11 -0.5350(5) 0.8100(4) 0.80937(5) 0.0571(7) Uani d . 1 . . C
  H11A -0.6897 0.7882 0.8006 0.068 Uiso calc R 1 . . H
  H11B -0.5126 0.9426 0.8107 0.068 Uiso calc R 1 . . H
  C12 -0.5327(5) 0.7293(4) 0.83902(5) 0.0582(7) Uani d . 1 . . C
  H12A -0.5570 0.5969 0.8377 0.070 Uiso calc R 1 . . H
  H12B -0.3773 0.7497 0.8477 0.070 Uiso calc R 1 . . H
  C13 -0.7195(6) 0.8103(4) 0.85805(5) 0.0695(8) Uani d . 1 . . C
  H13A -0.6939 0.9423 0.8597 0.083 Uiso calc R 1 . . H
  H13B -0.8751 0.7914 0.8494 0.083 Uiso calc R 1 . . H
  C14 -0.7163(8) 0.7261(5) 0.88719(6) 0.0968(13) Uani d . 1 . . C
  H14A -0.7473 0.5960 0.8858 0.145 Uiso calc R 1 . . H
  H14B -0.8363 0.7834 0.8983 0.145 Uiso calc R 1 . . H
  H14C -0.5633 0.7454 0.8960 0.145 Uiso calc R 1 . . H
  Br 0.11566(4) 0.25148(4) 0.539455(6) 0.05787(12) Uani d . 1 . . Br
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
  N1 0.0351(8) 0.0420(10) 0.0367(7) -0.0001(9) 0.0044(6) -0.0015(9)
  C1 0.0342(9) 0.0552(13) 0.0374(9) 0.0033(11) 0.0061(7) -0.0003(12)
  C1N 0.0449(14) 0.0446(14) 0.0576(14) 0.0068(10) 0.0072(11) -0.0033(11)
  C2 0.0514(13) 0.0638(17) 0.0395(10) 0.0078(13) 0.0052(9) 0.0054(12)
  C2N 0.0461(14) 0.0479(14) 0.0577(14) -0.0082(11) 0.0066(12) 0.0011(11)
  C3 0.0567(14) 0.077(2) 0.0385(10) 0.0115(14) 0.0089(10) 0.0018(12)
  C3N 0.0520(12) 0.0717(16) 0.0345(9) 0.0019(13) 0.0003(8) -0.0029(12)
  C4 0.0544(13) 0.0714(19) 0.0403(10) 0.0049(13) 0.0096(9) 0.0038(12)
  C5 0.0585(14) 0.0676(18) 0.0385(10) 0.0060(13) 0.0097(10) 0.0016(11)
  C6 0.0572(14) 0.0652(18) 0.0418(10) 0.0047(13) 0.0098(10) 0.0021(12)
  C7 0.0598(14) 0.0652(18) 0.0408(11) 0.0020(13) 0.0088(10) -0.0001(11)
  C8 0.0561(13) 0.0624(17) 0.0419(10) 0.0002(13) 0.0100(10) 0.0002(12)
  C9 0.0596(15) 0.0604(16) 0.0438(11) 0.0018(13) 0.0098(10) -0.0011(11)
  C10 0.0583(14) 0.0626(18) 0.0448(11) 0.0009(13) 0.0114(10) 0.0017(12)
  C11 0.0611(16) 0.0637(16) 0.0468(12) 0.0007(13) 0.0101(11) -0.0020(11)
  C12 0.0689(16) 0.0603(18) 0.0458(11) -0.0030(14) 0.0132(11) 0.0017(12)
  C13 0.081(2) 0.075(2) 0.0529(14) -0.0059(16) 0.0223(14) -0.0063(14)
  C14 0.137(3) 0.101(3) 0.0544(15) -0.023(2) 0.0374(18) -0.0028(18)
  Br 0.04412(17) 0.04799(18) 0.08176(19) 0.00047(13) 0.00778(12) 0.00093(16)
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 C1N . 1.493(3) yes
  N1 C2N . 1.495(3) yes
  N1 C3N . 1.499(2) yes
  N1 C1 . 1.508(2) yes
  C1 C2 . 1.508(3) ?
  C1 H1A . 0.9700 ?
  C1 H1B . 0.9700 ?
  C1N H1N1 . 0.9600 ?
  C1N H1N2 . 0.9600 ?
  C1N H1N3 . 0.9600 ?
  C2 C3 . 1.508(3) ?
  C2 H2A . 0.9700 ?
  C2 H2B . 0.9700 ?
  C2N H2N1 . 0.9600 ?
  C2N H2N2 . 0.9600 ?
  C2N H2N3 . 0.9600 ?
  C3 C4 . 1.516(3) ?
  C3 H3A . 0.9700 ?
  C3 H3B . 0.9700 ?
  C3N H3N1 . 0.9600 ?
  C3N H3N2 . 0.9600 ?
  C3N H3N3 . 0.9600 ?
  C4 C5 . 1.510(3) ?
  C4 H4A . 0.9700 ?
  C4 H4B . 0.9700 ?
  C5 C6 . 1.513(3) ?
  C5 H5A . 0.9700 ?
  C5 H5B . 0.9700 ?
  C6 C7 . 1.507(3) ?
  C6 H6A . 0.9700 ?
  C6 H6B . 0.9700 ?
  C7 C8 . 1.522(3) ?
  C7 H7A . 0.9700 ?
  C7 H7B . 0.9700 ?
  C8 C9 . 1.513(3) ?
  C8 H8A . 0.9700 ?
  C8 H8B . 0.9700 ?
  C9 C10 . 1.516(3) ?
  C9 H9A . 0.9700 ?
  C9 H9B . 0.9700 ?
  C10 C11 . 1.510(3) ?
  C10 H10A . 0.9700 ?
  C10 H10B . 0.9700 ?
  C11 C12 . 1.522(3) ?
  C11 H11A . 0.9700 ?
  C11 H11B . 0.9700 ?
  C12 C13 . 1.518(4) ?
  C12 H12A . 0.9700 ?
  C12 H12B . 0.9700 ?
  C13 C14 . 1.509(4) ?
  C13 H13A . 0.9700 ?
  C13 H13B . 0.9700 ?
  C14 H14A . 0.9600 ?
  C14 H14B . 0.9600 ?
  C14 H14C . 0.9600 ?