data_2202206
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2003
_journal_volume  59
_journal_page_first  o480
_journal_page_last  o482
_publ_section_title
;
n-Undecylammonium bromide monohydrate
;
loop_
_publ_author_name
  'Kruger, Gert J.'
  'Rademeyer, Melanie'
  'Billing, David G.'
_chemical_formula_moiety  'C11 H26 N 1+ Br 1-, H2 O,'
_chemical_formula_sum  'C11 H28 Br N O'
_chemical_formula_iupac  'C11 H26 N 1+ Br 1-, H2 O,'
_chemical_formula_weight  270.25
_symmetry_cell_setting  'monoclinic'
_symmetry_space_group_name_H-M  'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'
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  4.809(6)
_cell_length_b  40.353(5)
_cell_length_c  7.882(9)
_cell_angle_alpha  90.00
_cell_angle_beta  105.65(2)
_cell_angle_gamma  90.00
_cell_volume  1473(3)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.219
_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
  Br 0.20924(9) 0.223762(11) 0.47014(6) 0.04986(17) Uani d . 1 . . Br
  N 0.6890(7) 0.21804(7) 0.8729(5) 0.0470(9) Uani d . 1 . . N
  H12A 0.8026 0.2357 0.8829 0.070 Uiso calc R 1 . . H
  H12B 0.6394 0.2151 0.9727 0.070 Uiso calc R 1 . . H
  H12C 0.5309 0.2211 0.7846 0.070 Uiso calc R 1 . . H
  C1 0.8460(8) 0.18836(9) 0.8368(5) 0.0438(10) Uani d . 1 . . C
  H1A 1.0201 0.1854 0.9321 0.053 Uiso calc R 1 . . H
  H1B 0.9029 0.1918 0.7290 0.053 Uiso calc R 1 . . H
  C2 0.6629(8) 0.15740(9) 0.8183(5) 0.0414(9) Uani d . 1 . . C
  H2A 0.4875 0.1605 0.7241 0.050 Uiso calc R 1 . . H
  H2B 0.6083 0.1537 0.9267 0.050 Uiso calc R 1 . . H
  C3 0.8226(9) 0.12716(9) 0.7788(5) 0.0462(10) Uani d . 1 . . C
  H3A 1.0121 0.1263 0.8622 0.055 Uiso calc R 1 . . H
  H3B 0.8497 0.1294 0.6618 0.055 Uiso calc R 1 . . H
  C4 0.6653(8) 0.09472(9) 0.7884(5) 0.0441(10) Uani d . 1 . . C
  H4A 0.6345 0.0928 0.9046 0.053 Uiso calc R 1 . . H
  H4B 0.4771 0.0955 0.7035 0.053 Uiso calc R 1 . . H
  C5 0.8231(9) 0.06420(10) 0.7529(5) 0.0465(10) Uani d . 1 . . C
  H5A 1.0147 0.0640 0.8341 0.056 Uiso calc R 1 . . H
  H5B 0.8455 0.0656 0.6345 0.056 Uiso calc R 1 . . H
  C6 0.6734(9) 0.03188(10) 0.7709(5) 0.0469(10) Uani d . 1 . . C
  H6A 0.4816 0.0322 0.6900 0.056 Uiso calc R 1 . . H
  H6B 0.6510 0.0305 0.8894 0.056 Uiso calc R 1 . . H
  C7 0.8284(9) 0.00102(9) 0.7356(5) 0.0456(10) Uani d . 1 . . C
  H7A 0.8505 0.0024 0.6171 0.055 Uiso calc R 1 . . H
  H7B 1.0204 0.0007 0.8164 0.055 Uiso calc R 1 . . H
  C8 0.6812(8) -0.03105(9) 0.7537(5) 0.0438(10) Uani d . 1 . . C
  H8A 0.4890 -0.0307 0.6732 0.053 Uiso calc R 1 . . H
  H8B 0.6597 -0.0324 0.8724 0.053 Uiso calc R 1 . . H
  C9 0.8355(9) -0.06181(10) 0.7179(5) 0.0473(10) Uani d . 1 . . C
  H9A 1.0277 -0.0621 0.7985 0.057 Uiso calc R 1 . . H
  H9B 0.8572 -0.0604 0.5993 0.057 Uiso calc R 1 . . H
  C10 0.6876(10) -0.09419(10) 0.7359(6) 0.0561(12) Uani d . 1 . . C
  H10A 0.6686 -0.0959 0.8550 0.067 Uiso calc R 1 . . H
  H10B 0.4945 -0.0939 0.6564 0.067 Uiso calc R 1 . . H
  C11 0.8425(11) -0.12445(11) 0.6973(7) 0.0733(14) Uani d . 1 . . C
  H11A 0.7362 -0.1439 0.7114 0.110 Uiso calc R 1 . . H
  H11B 1.0322 -0.1254 0.7774 0.110 Uiso calc R 1 . . H
  H11C 0.8578 -0.1234 0.5785 0.110 Uiso calc R 1 . . H
  O 0.5917(7) 0.19690(8) 0.1941(4) 0.0679(9) Uani d . 1 . . O
  H13A 0.7458 0.2036 0.2625 0.050 Uiso d . 1 . . H
  H13B 0.5024 0.2035 0.2621 0.050 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 0.0474(2) 0.0507(3) 0.0511(3) 0.0058(2) 0.01263(18) 0.0056(2)
  N 0.052(2) 0.033(2) 0.056(2) -0.0047(15) 0.0135(17) -0.0035(16)
  C1 0.046(2) 0.032(2) 0.054(2) 0.0043(18) 0.0152(19) 0.0056(19)
  C2 0.046(2) 0.031(2) 0.049(2) -0.0030(17) 0.0163(19) -0.0037(18)
  C3 0.056(3) 0.038(2) 0.048(2) -0.0003(19) 0.021(2) -0.0013(19)
  C4 0.048(2) 0.035(2) 0.051(2) 0.0010(18) 0.0159(19) -0.0029(19)
  C5 0.050(2) 0.040(2) 0.052(2) 0.0018(19) 0.019(2) -0.004(2)
  C6 0.052(2) 0.041(2) 0.051(2) 0.0020(19) 0.020(2) -0.002(2)
  C7 0.055(2) 0.036(2) 0.049(2) 0.0037(19) 0.020(2) 0.0002(19)
  C8 0.047(2) 0.040(2) 0.048(2) 0.0005(18) 0.0201(19) -0.0016(19)
  C9 0.052(2) 0.040(2) 0.051(2) 0.0045(19) 0.016(2) 0.000(2)
  C10 0.070(3) 0.039(3) 0.061(3) -0.004(2) 0.019(2) 0.000(2)
  C11 0.091(4) 0.042(3) 0.090(4) -0.003(3) 0.030(3) -0.009(3)
  O 0.072(2) 0.078(2) 0.0582(18) -0.0052(18) 0.0254(16) -0.0162(17)
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
  N C1 . 1.484(5) ?
  N H12A . 0.8900 ?
  N H12B . 0.8900 ?
  N H12C . 0.8900 ?
  C1 C2 . 1.513(5) ?
  C1 H1A . 0.9700 ?
  C1 H1B . 0.9700 ?
  C2 C3 . 1.518(5) ?
  C2 H2A . 0.9700 ?
  C2 H2B . 0.9700 ?
  C3 C4 . 1.524(5) ?
  C3 H3A . 0.9700 ?
  C3 H3B . 0.9700 ?
  C4 C5 . 1.512(5) ?
  C4 H4A . 0.9700 ?
  C4 H4B . 0.9700 ?
  C5 C6 . 1.515(5) ?
  C5 H5A . 0.9700 ?
  C5 H5B . 0.9700 ?
  C6 C7 . 1.515(5) ?
  C6 H6A . 0.9700 ?
  C6 H6B . 0.9700 ?
  C7 C8 . 1.500(5) ?
  C7 H7A . 0.9700 ?
  C7 H7B . 0.9700 ?
  C8 C9 . 1.511(5) ?
  C8 H8A . 0.9700 ?
  C8 H8B . 0.9700 ?
  C9 C10 . 1.513(6) ?
  C9 H9A . 0.9700 ?
  C9 H9B . 0.9700 ?
  C10 C11 . 1.504(6) ?
  C10 H10A . 0.9700 ?
  C10 H10B . 0.9700 ?
  C11 H11A . 0.9600 ?
  C11 H11B . 0.9600 ?
  C11 H11C . 0.9600 ?
  O H13A . 0.836 ?
  O H13B . 0.817 ?