data_2011794
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2001
_journal_volume  57
_journal_page_first  306
_journal_page_last  308
_publ_section_title
;
Benzyltrimethylammonium hydroxide trihydrate
containing hydroxide-water layers
;
loop_
_publ_author_name
  'Wiebcke, Michael'
  'Felsche, J\"urgen'
_chemical_formula_sum  'C10 H23 N O4'
_chemical_formula_weight  221.29
_symmetry_cell_setting  triclinic
_symmetry_space_group_name_H-M  'P -1'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, -y, -z'
_cell_length_a  6.3370(10)
_cell_length_b  8.0280(10)
_cell_length_c  12.169(2)
_cell_angle_alpha  80.530(10)
_cell_angle_beta  84.120(10)
_cell_angle_gamma  85.400(10)
_cell_volume  606.2(2)
_cell_formula_units_Z  2
_cell_measurement_temperature  183
_exptl_crystal_density_diffrn  1.212
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
  O1  .3916(2)  .76720(18)  .45063(14)  .0277(4) Uani d . 1 . . O
  O2  .0615(2)  .75834(19)  .33643(13)  .0275(3) Uani d . 1 . . O
  O3  .3194(3)  .01205(18)  .64828(13)  .0298(4) Uani d . 1 . . O
  O4  .7377(2)  .5463(2)  .43543(14)  .0304(4) Uani d . 1 . . O
  H1  .369(5)  .809(4)  .506(2)  .040(8) Uiso d . 1 . . H
  H31  .418(5)  .086(4)  .621(2)  .051(8) Uiso d . 1 . . H
  H42  .630(5)  .617(4)  .450(2)  .057(9) Uiso d . 1 . . H
  H32  .200(5)  .079(4)  .661(2)  .054(8) Uiso d . 1 . . H
  H21  .170(6)  .757(5)  .379(3)  .081(11) Uiso d . 1 . . H
  H22  -.017(5)  .693(4)  .378(3)  .053(8) Uiso d . 1 . . H
  H41  .697(5)  .450(5)  .474(2)  .052(8) Uiso d . 1 . . H
  N  .8182(2)  .74174(19)  -.27345(12)  .0199(4) Uani d . 1 . . N
  C1  .8718(3)  .8174(3)  -.39317(17)  .0281(5) Uani d . 1 . . C
  H1A  .997(5)  .888(4)  -.395(2)  .051(8) Uiso d . 1 . . H
  H1B  .744(4)  .888(3)  -.4205(19)  .031(6) Uiso d . 1 . . H
  H1C  .908(3)  .725(3)  -.4389(18)  .024(6) Uiso d . 1 . . H
  C2 1.0127(4)  .6449(3)  -.2302(2)  .0353(5) Uani d . 1 . . C
  H2A 1.131(5)  .724(4)  -.235(2)  .047(8) Uiso d . 1 . . H
  H2B 1.061(4)  .563(3)  -.281(2)  .032(6) Uiso d . 1 . . H
  H2C  .975(4)  .590(3)  -.155(2)  .040(7) Uiso d . 1 . . H
  C3  .6438(4)  .6258(3)  -.2697(2)  .0325(5) Uani d . 1 . . C
  H3A  .609(4)  .580(3)  -.188(2)  .031(6) Uiso d . 1 . . H
  H3B  .702(5)  .532(4)  -.312(2)  .052(8) Uiso d . 1 . . H
  H3C  .520(6)  .692(4)  -.304(3)  .065(10) Uiso d . 1 . . H
  C4  .7471(3)  .8857(2)  -.20742(16)  .0218(4) Uani d . 1 . . C
  H4A  .863(4)  .959(3)  -.2199(17)  .021(5) Uiso d . 1 . . H
  H4B  .624(4)  .942(3)  -.2402(19)  .026(6) Uiso d . 1 . . H
  C5  .6944(3)  .8292(2)  -.08423(15)  .0193(4) Uani d . 1 . . C
  C6  .4865(3)  .7959(2)  -.04180(17)  .0244(4) Uani d . 1 . . C
  H6  .379(4)  .810(3)  -.100(2)  .039(7) Uiso d . 1 . . H
  C7  .4352(3)  .7539(3)  .07181(17)  .0271(4) Uani d . 1 . . C
  H7  .291(4)  .729(3)  .104(2)  .038(7) Uiso d . 1 . . H
  C8  .5892(3)  .7457(2)  .14591(17)  .0260(4) Uani d . 1 . . C
  H8  .564(4)  .722(3)  .221(2)  .025(6) Uiso d . 1 . . H
  C9  .7964(3)  .7798(2)  .10528(17)  .0259(4) Uani d . 1 . . C
  H9  .897(4)  .781(3)  .159(2)  .037(7) Uiso d . 1 . . H
  C10  .8481(3)  .8216(2)  -.00878(16)  .0224(4) Uani d . 1 . . C
  H10  .991(3)  .849(3)  -.0362(17)  .017(5) 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
  O1  .0186(7)  .0235(7)  .0408(9)  .0017(5)  -.0047(6)  -.0051(6)
  O2  .0222(7)  .0281(7)  .0311(8)  -.0047(6)  -.0038(6)  .0006(6)
  O3  .0260(8)  .0211(7)  .0414(9)  -.0011(6)  -.0058(6)  -.0011(6)
  O4  .0185(7)  .0224(7)  .0481(9)  -.0009(6)  .0064(6)  -.0051(7)
  N  .0170(7)  .0176(7)  .0253(8)  .0016(6)  -.0023(6)  -.0051(6)
  C1  .0289(10)  .0314(11)  .0245(10)  -.0050(9)  .0000(8)  -.0057(8)
  C2  .0312(12)  .0394(13)  .0362(12)  .0196(10)  -.0110(9)  -.0140(10)
  C3  .0323(11)  .0292(11)  .0385(12)  -.0133(9)  .0040(9)  -.0113(9)
  C4  .0237(9)  .0154(8)  .0262(9)  .0029(7)  -.0033(7)  -.0041(7)
  C5  .0185(8)  .0128(7)  .0263(9)  .0031(6)  -.0023(7)  -.0043(7)
  C6  .0173(9)  .0243(9)  .0322(10)  .0034(7)  -.0029(7)  -.0080(8)
  C7  .0221(10)  .0257(10)  .0331(11)  -.0024(8)  .0028(8)  -.0060(8)
  C8  .0339(11)  .0205(9)  .0220(10)  .0001(8)  .0009(8)  -.0016(7)
  C9  .0268(10)  .0231(9)  .0289(10)  .0030(8)  -.0088(8)  -.0060(7)
  C10  .0156(8)  .0216(9)  .0307(10)  .0002(7)  -.0033(7)  -.0064(7)
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 O2 . 2.639(2) n
  O1 O3 2_666 2.704(2) n
  O1 O4 . 2.719(2) n
  O1 O4 2_666 2.806(2) n
  O1 O3 1_565 3.323(2) n
  O1 H1 .  .80(3) n
  O2 O4 1_455 2.818(2) n
  O2 O3 2_566 2.927(2) n
  O2 H21 .  .90(4) n
  O2 H22 .  .83(4) n
  O3 O1 2_666 2.704(2) n
  O3 O2 2_566 2.927(2) n
  O3 O1 1_545 3.323(2) n
  O3 H31 .  .90(3) n
  O3 H32 .  .91(3) n
  O4 O1 2_666 2.806(2) n
  O4 O2 1_655 2.818(2) n
  O4 O4 2_666 3.332(3) n
  O4 H42 .  .87(4) n
  O4 H41 .  .88(4) n
  N C3 . 1.494(2) n
  N C2 . 1.498(2) n
  N C1 . 1.499(2) n
  N C4 . 1.527(2) n
  C1 H1A . 1.00(3) n
  C1 H1B . 1.00(3) n
  C1 H1C . 1.00(2) n
  C2 H2A . 1.01(3) n
  C2 H2B .  .98(3) n
  C2 H2C .  .96(3) n
  C3 H3A . 1.01(2) n
  C3 H3B . 1.01(3) n
  C3 H3C . 1.00(4) n
  C4 C5 . 1.504(3) n
  C4 H4A .  .97(2) n
  C4 H4B .  .96(2) n
  C5 C6 . 1.395(3) n
  C5 C10 . 1.397(3) n
  C6 C7 . 1.379(3) n
  C6 H6 . 1.01(3) n
  C7 C8 . 1.386(3) n
  C7 H7 .  .98(3) n
  C8 C9 . 1.387(3) n
  C8 H8 .  .91(2) n
  C9 C10 . 1.385(3) n
  C9 H9 .  .95(3) n
  C10 H10 .  .96(2) n