#------------------------------------------------------------------------------
#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2011825.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_2011825
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2001
_journal_volume  57
_journal_page_first  291
_journal_page_last  292
_publ_section_title
;
 Bis(dicyclohexylammonium 3-thienylacetate)
;
loop_
_publ_author_name
  'Ng, Seik Weng'
  'Chantrapromma, Suchada'
  'Razak, Ibrahim Abdul'
  'Fun, Hoong-Kun'
_chemical_formula_moiety  '2C12 H24 N, 2C6 H5 O2 S'
_chemical_formula_sum  'C36 H58 N2 O4 S2'
_chemical_formula_weight  646.96
_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  8.8444(3)
_cell_length_b  9.7581(2)
_cell_length_c  11.9220(3)
_cell_angle_alpha  112.0090(10)
_cell_angle_beta  94.9900(10)
_cell_angle_gamma  99.5850(10)
_cell_volume  927.98(4)
_cell_formula_units_Z  1
_cell_measurement_temperature  298(2)
_exptl_crystal_density_diffrn  1.158
_diffrn_ambient_temperature  298(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
  S1  .34780(10)
  -.24800(10)
  .11870(10)
  .0680(10)
  Uani d PD  .75 A 1 S
  S1'  .4510(10)
  -.1818(9)  .0375(5)  .0710(10)
  Uani d PD  .25 A 2 S
  O1  .7118(2)  .3175(2)  .39480(10)
  .0650(10)
  Uani d . 1 . . O
  O2  .5385(2)  .2468(2)  .49790(10)
  .0560(10)
  Uani d . 1 . . O
  N1  .7148(2)  .6196(2)  .48190(10)
  .0390(10)
  Uani d . 1 . . N
  C1  .6397(2)  .2240(2)  .4303(2)  .0410(10)
  Uani d . 1 . . C
  C2  .6764(2)  .0652(2)  .3851(2)  .0500(10)
  Uani d . 1 . . C
  C3  .5700(2)  -.0397(2)  .2688(2)  .0410(10)
  Uani d . 1 A . C
  C4  .4430(2)  -.1461(2)  .2632(2)  .0530(10)
  Uani d D 1 . . C
  C5  .4740(10)
  -.1480(10)
  .0621(8)  .0710(10)
  Uani d PD  .75 A 1 C
  C5'  .370(2)  -.224(2)  .1490(10)
  .0680(10)
  Uani d PD  .25 A 2 C
  C6  .5868(2)  -.0438(2)  .1515(2)  .0560(10)
  Uani d D 1 . . C
  C7  .8026(2)  .6889(2)  .6111(2)  .0420(10)
  Uani d . 1 . . C
  C8  .7032(2)  .6303(2)  .6897(2)  .0530(10)
  Uani d . 1 . . C
  C9  .7817(3)  .6986(3)  .8239(2)  .0660(10)
  Uani d . 1 . . C
  C10  .8176(3)  .8704(3)  .8740(2)  .0700(10)
  Uani d . 1 . . C
  C11  .9169(3)  .9282(3)  .7964(2)  .0680(10)
  Uani d . 1 . . C
  C12  .8399(2)  .8618(2)  .6620(2)  .0510(10)
  Uani d . 1 . . C
  C13  .7879(2)  .6623(2)  .3868(2)  .0400(10)
  Uani d . 1 . . C
  C14  .9486(2)  .6249(2)  .3770(2)  .0510(10)
  Uani d . 1 . . C
  C15 1.0190(3)  .6659(3)  .2780(2)  .0650(10)
  Uani d . 1 . . C
  C16  .9121(3)  .5903(3)  .1555(2)  .0670(10)
  Uani d . 1 . . C
  C17  .7492(3)  .6226(3)  .1653(2)  .0630(10)
  Uani d . 1 . . C
  C18  .6804(2)  .5803(2)  .2636(2)  .0500(10)
  Uani d . 1 . . C
  H1a  .701(3)  .507(3)  .457(2)  .090(10)
  Uiso d . 1 . . H
  H1b  .625(2)  .656(2)  .493(2)  .060(10)
  Uiso d . 1 . . H
  H2a  .663(3)  .022(3)  .451(2)  .070(10)
  Uiso d . 1 . . H
  H2b  .779(3)  .070(3)  .365(2)  .080(10)
  Uiso d . 1 . . H
  H4  .416(3)  -.164(3)  .332(2)  .070(10)
  Uiso d . 1 . . H
  H5  .4658  -.1628  -.0201  .085 Uiso calc PR  .75 A 1 H
  H5'  .2797  -.2972  .1306  .082 Uiso calc PR  .25 A 2 H
  H6  .668(3)  .022(3)  .135(2)  .090(10)
  Uiso d . 1 . . H
  H7  .898(2)  .647(2)  .604(2)  .050(10)
  Uiso d . 1 . . H
  H8a  .690(3)  .523(3)  .654(2)  .070(10)
  Uiso d . 1 . . H
  H8b  .600(3)  .659(3)  .678(2)  .080(10)
  Uiso d . 1 . . H
  H9a  .714(3)  .661(3)  .870(2)  .080(10)
  Uiso d . 1 . . H
  H9b  .878(3)  .668(3)  .831(2)  .080(10)
  Uiso d . 1 . . H
  H10a  .869(3)  .920(3)  .965(3)  .090(10)
  Uiso d . 1 . . H
  H10b  .714(3)  .908(3)  .875(2)  .100(10)
  Uiso d . 1 . . H
  H11a  .938(3) 1.041(4)  .833(3)  .110(10)
  Uiso d . 1 . . H
  H11b 1.019(3)  .896(3)  .802(2)  .080(10)
  Uiso d . 1 . . H
  H12a  .908(3)  .900(2)  .616(2)  .070(10)
  Uiso d . 1 . . H
  H12b  .743(2)  .897(2)  .656(2)  .060(10)
  Uiso d . 1 . . H
  H13  .792(2)  .772(2)  .409(2)  .050(10)
  Uiso d . 1 . . H
  H14a 1.018(3)  .678(3)  .458(2)  .070(10)
  Uiso d . 1 . . H
  H14b  .938(2)  .518(3)  .359(2)  .060(10)
  Uiso d . 1 . . H
  H15a 1.125(3)  .634(3)  .269(2)  .080(10)
  Uiso d . 1 . . H
  H15b 1.031(3)  .772(3)  .298(2)  .080(10)
  Uiso d . 1 . . H
  H16a  .950(3)  .621(3)  .094(2)  .080(10)
  Uiso d . 1 . . H
  H16b  .898(3)  .471(3)  .120(2)  .080(10)
  Uiso d . 1 . . H
  H17a  .685(3)  .568(3)  .085(2)  .080(10)
  Uiso d . 1 . . H
  H17b  .754(3)  .726(3)  .186(2)  .080(10)
  Uiso d . 1 . . H
  H18a  .582(2)  .606(2)  .273(2)  .060(10)
  Uiso d . 1 . . H
  H18b  .669(3)  .470(3)  .244(2)  .080(10)
  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
  S1  .0730(10)
  .0530(10)
  .0580(10)
  -.0020(10)
  .0030(10)
  .0070(10)
  S1'  .094(2)  .072(3)  .048(2)  .023(2)  .018(2)  .023(2)
  O1  .0830(10)
  .0420(10)
  .0740(10)
  .0120(10)
  .0280(10)
  .0240(10)
  O2  .0600(10)
  .0610(10)
  .0560(10)
  .0300(10)
  .0200(10)
  .0240(10)
  N1  .0420(10)
  .0380(10)
  .0360(10)
  .0110(10)
  .0070(10)
  .0120(10)
  C1  .0460(10)
  .0360(10)
  .0370(10)
  .0120(10)
  .0010(10)
  .0100(10)
  C2  .0530(10)
  .0420(10)
  .0560(10)
  .0200(10)
  .0080(10)
  .0170(10)
  C3  .0500(10)
  .0340(10)
  .0470(10)
  .0180(10)
  .0180(10)
  .0180(10)
  C4  .0680(10)
  .0420(10)
  .0500(10)
  .0070(10)
  .0220(10)
  .0180(10)
  C5  .094(2)  .072(3)  .048(2)  .023(2)  .018(2)  .023(2)
  C5'  .0730(10)
  .0530(10)
  .0580(10)
  -.0020(10)
  .0030(10)
  .0070(10)
  C6  .0630(10)
  .0590(10)
  .0540(10)
  .0150(10)
  .0190(10)
  .0310(10)
  C7  .0430(10)
  .0440(10)
  .0350(10)
  .0120(10)
  .0050(10)
  .0110(10)
  C8  .0650(10)
  .0490(10)
  .0420(10)
  .0070(10)
  .0070(10)
  .0180(10)
  C9  .077(2)  .079(2)  .0430(10)
  .0170(10)
  .0080(10)
  .0260(10)
  C10  .0710(10)
  .078(2)  .0380(10)
  .0070(10)
  .0050(10)
  .0040(10)
  C11  .0630(10)
  .0680(10)
  .0480(10)
  -.0050(10)
  -.0020(10)
  .0050(10)
  C12  .0520(10)
  .0440(10)
  .0460(10)
  .0020(10)
  .0050(10)
  .0100(10)
  C13  .0490(10)
  .0350(10)
  .0390(10)
  .0120(10)
  .0120(10)
  .0140(10)
  C14  .0430(10)
  .0590(10)
  .0510(10)
  .0110(10)
  .0100(10)
  .0210(10)
  C15  .0590(10)
  .0700(10)
  .069(2)  .0120(10)
  .0280(10)
  .0270(10)
  C16  .082(2)  .075(2)  .0550(10)
  .0290(10)
  .0340(10)
  .0270(10)
  C17  .084(2)  .073(2)  .0440(10)
  .0370(10)
  .0210(10)
  .0260(10)
  C18  .0490(10)
  .0590(10)
  .0420(10)
  .0210(10)
  .0090(10)
  .0180(10)
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
  S1 C4 . 1.689(2) yes
  S1 C5 . 1.708(8) yes
  S1' C6 . 1.704(6) no
  S1' C5' . 1.711(8) no
  O1 C1 . 1.249(2) yes
  O2 C1 . 1.248(2) yes
  N1 C7 . 1.506(2) yes
  N1 C13 . 1.507(2) yes
  C1 C2 . 1.539(2) no
  C2 C3 . 1.498(3) no
  C3 C4 . 1.375(2) no
  C3 C6 . 1.405(3) no
  C4 C5' . 1.320(10)
  no
  C5 C6 . 1.352(9) no
  C7 C12 . 1.528(2) no
  C7 C8 . 1.535(2) no
  C8 C9 . 1.530(3) no
  C9 C10 . 1.519(3) no
  C10 C11 . 1.521(3) no
  C11 C12 . 1.528(3) no
  C13 C18 . 1.525(2) no
  C13 C14 . 1.528(2) no
  C14 C15 . 1.529(3) no
  C15 C16 . 1.514(3) no
  C16 C17 . 1.530(3) no
  C17 C18 . 1.522(3) no
  N1 H1a . 1.00(3) no
  N1 H1b .  .92(2) no
  C2 H2a . 1.02(2) no
  C2 H2b .  .96(3) no
  C4 H4 .  .94(2) no
  C5 H5 .  .9300 no
  C5' H5' .  .9300 no
  C6 H6 .  .97(3) no
  C7 H7 .  .99(2) no
  C8 H8a .  .95(3) no
  C8 H8b . 1.01(2) no
  C9 H9a .  .97(2) no
  C9 H9b .  .95(3) no
  C10 H10a . 1.03(3) no
  C10 H10b . 1.04(3) no
  C11 H11a . 1.00(3) no
  C11 H11b . 1.01(2) no
  C12 H12a .  .97(2) no
  C12 H12b .  .98(2) no
  C13 H13 .  .99(2) no
  C14 H14a .  .99(2) no
  C14 H14b .  .97(2) no
  C15 H15a . 1.04(2) no
  C15 H15b .  .95(3) no
  C16 H16a .  .95(3) no
  C16 H16b . 1.06(2) no
  C17 H17a .  .97(2) no
  C17 H17b .  .94(3) no
  C18 H18a .  .95(2) no
  C18 H18b .  .99(3) no