#------------------------------------------------------------------------------
#$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2202620.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_2202620
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2003
_journal_volume  59
_journal_page_first  m1006
_journal_page_last  m1009
_publ_section_title
;
1,4-Dimethylpyridinium
bis(2-oxo-1,3-dithiole-4,5-dithiolato)diphenylantimonate(1-)
;
loop_
_publ_author_name
  'Chohan, Zahid H.'
  'Comerlato, Nadia M.'
  'Howie, R. Alan'
  'Skakle, Janet M. S.'
  'Wardell, James L.'
_chemical_formula_moiety  'C7 H10 N + , C18 H10 O2 S8 Sb -'
_chemical_formula_sum  'C25 H20 N O2 S8 Sb'
_chemical_formula_iupac  '(C7 H10 N) [Sb (C6 H5)2 (C3 O S4)2]'
_chemical_formula_weight  744.65
_symmetry_cell_setting  triclinic
_symmetry_space_group_name_H-M  'P -1'
_symmetry_space_group_name_Hall  '-P 1'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, -y, -z'
_cell_length_a  10.7513(5)
_cell_length_b  12.0130(6)
_cell_length_c  13.5273(6)
_cell_angle_alpha  94.0630(10)
_cell_angle_beta  112.1260(10)
_cell_angle_gamma  108.1370(10)
_cell_volume  1502.53(12)
_cell_formula_units_Z  2
_cell_measurement_temperature  291(2)
_exptl_crystal_density_diffrn  1.646
_diffrn_ambient_temperature  291(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
  Sb1 0.421630(17) 0.733698(14) 0.681622(13) 0.03959(5) Uani d . 1 . . Sb
  S1 0.45887(7) 0.86198(7) 0.54656(6) 0.05796(19) Uani d . 1 . . S
  S2 0.24662(7) 0.57986(6) 0.49951(5) 0.05231(16) Uani d . 1 . . S
  C1 0.2770(3) 0.8025(2) 0.4556(2) 0.0476(6) Uani d . 1 . . C
  C2 0.1896(3) 0.6869(2) 0.43718(19) 0.0448(6) Uani d . 1 . . C
  S3 0.19484(8) 0.89987(7) 0.39370(7) 0.0672(2) Uani d . 1 . . S
  S4 0.00604(7) 0.65030(6) 0.35519(6) 0.05879(18) Uani d . 1 . . S
  C3 0.0174(3) 0.7930(3) 0.3278(2) 0.0607(7) Uani d . 1 . . C
  O1 -0.0849(2) 0.8162(2) 0.2703(2) 0.0872(7) Uani d . 1 . . O
  S5 0.39255(7) 0.57547(6) 0.79636(5) 0.05075(16) Uani d . 1 . . S
  S6 0.59876(8) 0.63498(8) 0.66380(5) 0.05920(19) Uani d . 1 . . S
  C4 0.5764(3) 0.5996(2) 0.8544(2) 0.0454(6) Uani d . 1 . . C
  C5 0.6611(3) 0.6242(2) 0.7994(2) 0.0476(6) Uani d . 1 . . C
  S7 0.66348(8) 0.60820(8) 0.99454(6) 0.0646(2) Uani d . 1 . . S
  S8 0.84595(8) 0.66227(8) 0.87580(6) 0.0639(2) Uani d . 1 . . S
  C6 0.8405(3) 0.6467(3) 1.0031(2) 0.0686(8) Uani d . 1 . . C
  O2 0.9450(2) 0.6579(3) 1.08531(18) 0.0983(8) Uani d . 1 . . O
  C7 0.5954(3) 0.8689(2) 0.8200(2) 0.0489(6) Uani d . 1 . . C
  C8 0.5750(3) 0.8930(3) 0.9124(3) 0.0717(9) Uani d . 1 . . C
  H8 0.4867 0.8535 0.9141 0.086 Uiso calc R 1 . . H
  C9 0.6872(4) 0.9767(4) 1.0032(3) 0.0983(12) Uani d . 1 . . C
  H9 0.6744 0.9918 1.0664 0.118 Uiso calc R 1 . . H
  C10 0.8156(5) 1.0368(4) 1.0004(4) 0.1048(14) Uani d . 1 . . C
  H10 0.8906 1.0919 1.0620 0.126 Uiso calc R 1 . . H
  C11 0.8344(4) 1.0165(3) 0.9078(4) 0.0948(12) Uani d . 1 . . C
  H11 0.9210 1.0600 0.9053 0.114 Uiso calc R 1 . . H
  C12 0.7251(3) 0.9314(3) 0.8169(3) 0.0674(8) Uani d . 1 . . C
  H12 0.7392 0.9164 0.7543 0.081 Uiso calc R 1 . . H
  C13 0.2449(3) 0.7812(2) 0.68571(19) 0.0440(5) Uani d . 1 . . C
  C14 0.1186(3) 0.6945(3) 0.6742(2) 0.0599(7) Uani d . 1 . . C
  H14 0.1095 0.6145 0.6664 0.072 Uiso calc R 1 . . H
  C15 0.0051(3) 0.7254(3) 0.6740(3) 0.0766(10) Uani d . 1 . . C
  H15 -0.0796 0.6662 0.6670 0.092 Uiso calc R 1 . . H
  C16 0.0169(4) 0.8421(4) 0.6842(3) 0.0864(11) Uani d . 1 . . C
  H16 -0.0596 0.8627 0.6842 0.104 Uiso calc R 1 . . H
  C17 0.1409(4) 0.9288(3) 0.6946(3) 0.0919(11) Uani d . 1 . . C
  H17 0.1481 1.0084 0.7004 0.110 Uiso calc R 1 . . H
  C18 0.2562(3) 0.8991(3) 0.6965(3) 0.0682(8) Uani d . 1 . . C
  H18 0.3413 0.9589 0.7052 0.082 Uiso calc R 1 . . H
  N1 0.4496(3) 0.2959(2) 0.6888(2) 0.0679(7) Uani d . 1 . . N
  C19 0.5859(4) 0.3255(3) 0.7008(3) 0.0828(10) Uani d . 1 . . C
  H19 0.6074 0.3413 0.6415 0.099 Uiso calc R 1 . . H
  C20 0.6939(4) 0.3328(3) 0.7980(3) 0.0821(10) Uani d . 1 . . C
  H20 0.7875 0.3522 0.8038 0.099 Uiso calc R 1 . . H
  C21 0.6661(4) 0.3118(3) 0.8881(3) 0.0710(9) Uani d . 1 . . C
  C22 0.5253(4) 0.2827(3) 0.8729(3) 0.0803(10) Uani d . 1 . . C
  H22 0.5021 0.2682 0.9316 0.096 Uiso calc R 1 . . H
  C23 0.4188(3) 0.2743(3) 0.7750(3) 0.0721(9) Uani d . 1 . . C
  H23 0.3243 0.2536 0.7673 0.087 Uiso calc R 1 . . H
  C24 0.3343(4) 0.2913(4) 0.5839(3) 0.1027(13) Uani d . 1 . . C
  H24A 0.2440 0.2685 0.5899 0.154 Uiso calc PR 0.50 . . H
  H24B 0.3278 0.2335 0.5275 0.154 Uiso calc PR 0.50 . . H
  H24C 0.3560 0.3688 0.5658 0.154 Uiso calc PR 0.50 . . H
  H24D 0.3746 0.3121 0.5323 0.154 Uiso calc PR 0.50 . . H
  H24E 0.2908 0.3470 0.5946 0.154 Uiso calc PR 0.50 . . H
  H24F 0.2625 0.2117 0.5564 0.154 Uiso calc PR 0.50 . . H
  C25 0.7837(4) 0.3268(4) 0.9976(3) 0.1086(14) Uani d . 1 . . C
  H25A 0.8741 0.3471 0.9918 0.163 Uiso calc PR 0.50 . . H
  H25B 0.7638 0.2533 1.0227 0.163 Uiso calc PR 0.50 . . H
  H25C 0.7888 0.3898 1.0485 0.163 Uiso calc PR 0.50 . . H
  H25D 0.7437 0.3130 1.0502 0.163 Uiso calc PR 0.50 . . H
  H25E 0.8540 0.4068 1.0193 0.163 Uiso calc PR 0.50 . . H
  H25F 0.8290 0.2703 0.9935 0.163 Uiso calc PR 0.50 . . 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
  Sb1 0.03565(9) 0.04249(9) 0.03964(9) 0.01453(7) 0.01356(7) 0.01475(6)
  S1 0.0380(3) 0.0684(5) 0.0594(4) 0.0111(3) 0.0151(3) 0.0359(4)
  S2 0.0571(4) 0.0469(4) 0.0451(4) 0.0243(3) 0.0091(3) 0.0097(3)
  C1 0.0406(14) 0.0608(16) 0.0457(14) 0.0226(12) 0.0171(12) 0.0246(12)
  C2 0.0419(13) 0.0511(15) 0.0411(13) 0.0206(12) 0.0133(11) 0.0149(11)
  S3 0.0525(4) 0.0611(5) 0.0796(5) 0.0207(4) 0.0148(4) 0.0387(4)
  S4 0.0422(4) 0.0553(4) 0.0625(4) 0.0165(3) 0.0059(3) 0.0140(3)
  C3 0.0464(16) 0.0633(18) 0.0697(19) 0.0254(14) 0.0160(14) 0.0212(15)
  O1 0.0552(13) 0.0828(16) 0.1117(19) 0.0404(12) 0.0088(13) 0.0294(14)
  S5 0.0407(3) 0.0559(4) 0.0566(4) 0.0171(3) 0.0189(3) 0.0287(3)
  S6 0.0582(4) 0.0930(6) 0.0435(4) 0.0457(4) 0.0229(3) 0.0234(4)
  C4 0.0414(13) 0.0475(14) 0.0451(14) 0.0192(11) 0.0118(11) 0.0188(11)
  C5 0.0434(14) 0.0590(16) 0.0434(14) 0.0262(12) 0.0144(11) 0.0167(12)
  S7 0.0552(4) 0.0962(6) 0.0494(4) 0.0334(4) 0.0213(3) 0.0338(4)
  S8 0.0431(4) 0.0945(6) 0.0560(4) 0.0309(4) 0.0168(3) 0.0249(4)
  C6 0.0529(18) 0.092(2) 0.0546(18) 0.0288(17) 0.0128(15) 0.0220(16)
  O2 0.0614(14) 0.168(3) 0.0549(13) 0.0478(16) 0.0073(11) 0.0302(15)
  C7 0.0394(14) 0.0444(14) 0.0534(16) 0.0121(11) 0.0118(12) 0.0142(12)
  C8 0.0612(19) 0.071(2) 0.064(2) 0.0144(16) 0.0177(16) -0.0013(16)
  C9 0.096(3) 0.094(3) 0.068(2) 0.022(2) 0.013(2) -0.019(2)
  C10 0.083(3) 0.077(3) 0.091(3) 0.011(2) -0.009(2) -0.017(2)
  C11 0.0484(19) 0.073(2) 0.120(3) -0.0013(17) 0.009(2) 0.018(2)
  C12 0.0470(17) 0.069(2) 0.072(2) 0.0122(15) 0.0164(15) 0.0228(16)
  C13 0.0399(13) 0.0452(14) 0.0427(13) 0.0156(11) 0.0135(11) 0.0074(11)
  C14 0.0486(16) 0.0534(17) 0.077(2) 0.0152(13) 0.0293(15) 0.0076(14)
  C15 0.0458(18) 0.097(3) 0.078(2) 0.0166(18) 0.0280(17) -0.0033(19)
  C16 0.059(2) 0.119(3) 0.079(2) 0.049(2) 0.0196(18) -0.009(2)
  C17 0.089(3) 0.072(2) 0.120(3) 0.050(2) 0.036(2) 0.003(2)
  C18 0.0570(18) 0.0543(18) 0.088(2) 0.0220(15) 0.0252(17) 0.0063(16)
  N1 0.0670(17) 0.0765(17) 0.0613(16) 0.0292(14) 0.0270(14) 0.0083(13)
  C19 0.083(3) 0.111(3) 0.075(2) 0.044(2) 0.048(2) 0.015(2)
  C20 0.062(2) 0.108(3) 0.089(3) 0.039(2) 0.040(2) 0.012(2)
  C21 0.069(2) 0.083(2) 0.077(2) 0.0455(19) 0.0338(18) 0.0186(18)
  C22 0.081(2) 0.112(3) 0.079(2) 0.053(2) 0.047(2) 0.043(2)
  C23 0.0535(18) 0.086(2) 0.088(2) 0.0271(17) 0.0386(18) 0.0251(19)
  C24 0.096(3) 0.135(4) 0.062(2) 0.051(3) 0.013(2) 0.009(2)
  C25 0.094(3) 0.147(4) 0.098(3) 0.077(3) 0.026(2) 0.037(3)
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
  Sb1 C7 . 2.163(3) ?
  Sb1 C13 . 2.165(2) ?
  Sb1 S1 . 2.5376(6) ?
  Sb1 S5 . 2.5561(6) ?
  Sb1 S2 . 2.5929(7) ?
  Sb1 S6 . 2.6081(7) ?
  S1 C1 . 1.744(2) ?
  S2 C2 . 1.731(2) ?
  C1 C2 . 1.355(3) ?
  C1 S3 . 1.753(3) ?
  C2 S4 . 1.749(2) ?
  S3 C3 . 1.764(3) ?
  S4 C3 . 1.756(3) ?
  C3 O1 . 1.212(3) ?
  S5 C4 . 1.746(2) ?
  S6 C5 . 1.729(2) ?
  C4 C5 . 1.359(3) ?
  C4 S7 . 1.748(2) ?
  C5 S8 . 1.746(2) ?
  S7 C6 . 1.768(3) ?
  S8 C6 . 1.766(3) ?
  C6 O2 . 1.209(3) ?
  C7 C8 . 1.374(4) ?
  C7 C12 . 1.381(4) ?
  C8 C9 . 1.389(4) ?
  C8 H8 . 0.9300 ?
  C9 C10 . 1.360(5) ?
  C9 H9 . 0.9300 ?
  C10 C11 . 1.360(5) ?
  C10 H10 . 0.9300 ?
  C11 C12 . 1.387(5) ?
  C11 H11 . 0.9300 ?
  C12 H12 . 0.9300 ?
  C13 C14 . 1.375(3) ?
  C13 C18 . 1.376(4) ?
  C14 C15 . 1.381(4) ?
  C14 H14 . 0.9300 ?
  C15 C16 . 1.360(5) ?
  C15 H15 . 0.9300 ?
  C16 C17 . 1.362(5) ?
  C16 H16 . 0.9300 ?
  C17 C18 . 1.385(4) ?
  C17 H17 . 0.9300 ?
  C18 H18 . 0.9300 ?
  N1 C19 . 1.337(4) ?
  N1 C23 . 1.348(4) ?
  N1 C24 . 1.475(4) ?
  C19 C20 . 1.362(4) ?
  C19 H19 . 0.9300 ?
  C20 C21 . 1.382(4) ?
  C20 H20 . 0.9300 ?
  C21 C22 . 1.371(4) ?
  C21 C25 . 1.494(4) ?
  C22 C23 . 1.358(4) ?
  C22 H22 . 0.9300 ?
  C23 H23 . 0.9300 ?
  C24 H24A . 0.9600 ?
  C24 H24B . 0.9600 ?
  C24 H24C . 0.9600 ?
  C24 H24D . 0.9600 ?
  C24 H24E . 0.9600 ?
  C24 H24F . 0.9600 ?
  C25 H25A . 0.9600 ?
  C25 H25B . 0.9600 ?
  C25 H25C . 0.9600 ?
  C25 H25D . 0.9600 ?
  C25 H25E . 0.9600 ?
  C25 H25F . 0.9600 ?
_cod_database_code 2202620