#------------------------------------------------------------------------------
#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2011097.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_2011097
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2000
_journal_volume  56
_journal_page_first  901
_journal_page_last  902
_publ_section_title
;
NEt~4~OH^.^4H~2~O contains infinite hydroxide-water ribbons
;
loop_
_publ_author_name
  'Wiebcke, Michael'
  'Felsche, J\"urgen'
_chemical_name_common
;
tetraethylammonium hydroxide tetrahydrate
;
_chemical_formula_moiety  'C8 H20 N + , OH - , 4H2 O'
_chemical_formula_sum  'C8 H29 N O5'
_chemical_formula_weight  219.32
_symmetry_cell_setting  orthorhombic
_symmetry_space_group_name_H-M  'P n m a'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x+1/2, -y, z+1/2'
  '-x, y+1/2, -z'
  'x+1/2, -y+1/2, -z+1/2'
  '-x, -y, -z'
  'x-1/2, y, -z-1/2'
  'x, -y-1/2, z'
  '-x-1/2, y-1/2, z-1/2'
_cell_length_a  7.766(2)
_cell_length_b  11.670(2)
_cell_length_c  14.385(2)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  1303.7(4)
_cell_formula_units_Z  4
_cell_measurement_temperature  153
_exptl_crystal_density_diffrn  1.117
_diffrn_ambient_temperature  153
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  .32820(13)  .2500  .69337(8)  .0228(2) Uani d S 1 . . O
  O2  .59040(10)  .10616(7)  .73028(6)  .02521(18) Uani d . 1 . . O
  O3  .13624(13)  .03346(8)  .33488(7)  .0350(2) Uani d . 1 . . O
  N  .70268(15)  .2500  .43878(7)  .0168(2) Uani d S 1 . . N
  C11  .7704(3)  .2500  .53745(11)  .0345(4) Uani d S 1 . . C
  C12  .9624(4)  .2500  .5462(2)  .0608(8) Uani d S 1 . . C
  C21  .76509(13)  .14581(9)  .38604(7)  .0219(2) Uani d . 1 . . C
  C22  .71382(17)  .03151(10)  .42699(8)  .0295(2) Uani d . 1 . . C
  C31  .5075(2)  .2500  .44460(15)  .0340(4) Uani d S 1 . . C
  C32  .4175(3)  .2500  .3505(2)  .0562(7) Uani d S 1 . . C
  H11A  .7220(19)  .1809(13)  .5649(9)  .034(4) Uiso d . 1 . . H
  H12A 1.020(3)  .1844(18)  .5200(14)  .074(6) Uiso d . 1 . . H
  H12B 1.000(4)  .2500  .612(2)  .078(9) Uiso d S 1 . . H
  H21A  .7184(18)  .1546(13)  .3238(10)  .030(4) Uiso d . 1 . . H
  H21B  .8906(19)  .1509(13)  .3830(10)  .031(4) Uiso d . 1 . . H
  H22A  .592(2)  .0233(13)  .4249(9)  .035(4) Uiso d . 1 . . H
  H22B  .7551(19)  .0182(15)  .4881(11)  .040(4) Uiso d . 1 . . H
  H22C  .762(2)  -.0267(14)  .3893(11)  .044(4) Uiso d . 1 . . H
  H31A  .484(2)  .1831(15)  .4842(11)  .049(4) Uiso d . 1 . . H
  H32A  .447(3)  .173(2)  .3158(14)  .075(6) Uiso d . 1 . . H
  H32B  .289(5)  .2500  .372(3)  .108(12) Uiso d S 1 . . H
  H1  .313(3)  .2500  .6412(18)  .047(7) Uiso d S 1 . . H
  H2A  .507(2)  .1531(17)  .7151(11)  .054(5) Uiso d . 1 . . H
  H2B  .659(3)  .1539(17)  .7554(14)  .056(5) Uiso d . 1 . . H
  H3A  .060(3)  -.0076(19)  .3054(13)  .064(6) Uiso d . 1 . . H
  H3B  .222(2)  -.0014(17)  .3174(11)  .049(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  .0152(4)  .0260(5)  .0274(5)  .000  -.0014(4)  .000
  O2  .0160(3)  .0205(3)  .0391(4)  .0014(3)  -.0017(3)  -.0007(3)
  O3  .0265(4)  .0308(5)  .0478(5)  .0005(4)  .0043(4)  -.0134(4)
  N  .0174(5)  .0164(5)  .0167(4)  .000  .0008(4)  .000
  C11  .0641(12)  .0217(7)  .0178(6)  .000  -.0111(7)  .000
  C12  .0660(16)  .0435(13)  .0729(16)  .000  -.0515(14)  .000
  C21  .0225(4)  .0203(4)  .0230(4)  .0012(4)  .0039(3)  -.0040(4)
  C22  .0362(6)  .0184(5)  .0339(5)  -.0003(4)  .0061(5)  -.0030(4)
  C31  .0181(6)  .0255(8)  .0584(11)  .000  .0125(7)  .000
  C32  .0281(9)  .0467(13)  .0938(19)  .000  -.0259(11)  .000
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 C21 . 1.5128(12) n
  N C21 7_565 1.5128(12) n
  N C11 . 1.5139(19) n
  N C31 . 1.5178(19) n
  C11 C12 . 1.496(4) n
  C21 C22 . 1.5116(15) n
  C31 C32 . 1.524(3) n
  C11 H11A .  .970(10)
  n
  C12 H12A .  .97(2) n
  C12 H12B .  .99(3) n
  C21 H21A .  .970(10)
  n
  C21 H21B .  .980(10)
  n
  C22 H22A .  .950(10)
  n
  C22 H22B .  .95(2) n
  C22 H22C .  .95(2) n
  C31 H31A .  .98(2) n
  C32 H32A . 1.05(2) n
  C32 H32B . 1.05(4) n
  O1 H1 .  .76(3) n