data_2013882
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2004
_journal_volume  60
_journal_page_first  m60
_journal_page_last  m62
_publ_section_title
;
Tetrameric dichloro(trimethylammonio-p-toluenesufonamidate)mercury(II)
;
loop_
_publ_author_name
  'Muir, Kenneth W.'
  'Morris, David G.'
  'Chii, Cindy Ong Woei'
_chemical_formula_moiety  'C40 H64 Cl8 Hg4 N8 O8 S4'
_chemical_formula_sum  'C40 H64 Cl8 Hg4 N8 O8 S4'
_chemical_formula_iupac  '[Hg4 Cl8 (C10 H16 N2 O2 S)4]'
_chemical_formula_weight  1999.2
_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  7.99480(10)
_cell_length_b  21.6336(2)
_cell_length_c  17.29570(10)
_cell_angle_alpha  90
_cell_angle_beta  93.3241(3)
_cell_angle_gamma  90
_cell_volume  2986.37(5)
_cell_formula_units_Z  2
_cell_measurement_temperature  100(2)
_exptl_crystal_density_diffrn  2.223
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
  Hg1 0.053972(10) 0.078464(4) -0.053427(5) 0.01396(3) Uani d . 1 . . Hg
  Cl11 -0.20129(7) 0.04476(3) -0.00995(3) 0.01696(10) Uani d . 1 . . Cl
  Cl12 0.32910(7) 0.11122(3) -0.06866(4) 0.01868(10) Uani d . 1 . . Cl
  S11 -0.05506(7) 0.05908(3) -0.24103(3) 0.01312(9) Uani d . 1 . . S
  O11 -0.2128(2) 0.04745(8) -0.28384(11) 0.0187(3) Uani d . 1 . . O
  O12 0.0139(2) 0.00961(8) -0.19247(11) 0.0197(3) Uani d . 1 . . O
  N11 -0.0537(2) 0.11703(9) -0.18367(12) 0.0134(3) Uani d . 1 . . N
  N12 -0.1674(2) 0.16889(9) -0.20102(12) 0.0140(3) Uani d . 1 . . N
  C11 -0.1693(3) 0.19161(12) -0.28368(16) 0.0196(4) Uani d . 1 . . C
  H11A -0.0553 0.2029 -0.2963 0.029 Uiso calc R 1 . . H
  H11B -0.2423 0.2279 -0.2896 0.029 Uiso calc R 1 . . H
  H11C -0.2116 0.1588 -0.3187 0.029 Uiso calc R 1 . . H
  C12 -0.0999(3) 0.21963(11) -0.14939(17) 0.0206(5) Uani d . 1 . . C
  H12A -0.1027 0.2066 -0.0952 0.031 Uiso calc R 1 . . H
  H12B -0.1688 0.2568 -0.1578 0.031 Uiso calc R 1 . . H
  H12C 0.0158 0.2287 -0.1613 0.031 Uiso calc R 1 . . H
  C13 -0.3415(3) 0.15286(11) -0.17939(17) 0.0191(4) Uani d . 1 . . C
  H13A -0.3847 0.1185 -0.2117 0.029 Uiso calc R 1 . . H
  H13B -0.4146 0.1889 -0.1876 0.029 Uiso calc R 1 . . H
  H13C -0.3389 0.1407 -0.1248 0.029 Uiso calc R 1 . . H
  C14 0.0963(3) 0.07157(10) -0.31052(14) 0.0144(4) Uani d . 1 . . C
  C15 0.0893(3) 0.03578(11) -0.37765(15) 0.0184(4) Uani d . 1 . . C
  H15 -0.0027 0.0088 -0.3889 0.022 Uiso calc R 1 . . H
  C16 0.2182(3) 0.03986(12) -0.42805(16) 0.0216(5) Uani d . 1 . . C
  H16 0.2144 0.0151 -0.4735 0.026 Uiso calc R 1 . . H
  C17 0.3538(3) 0.08007(12) -0.41274(17) 0.0198(5) Uani d . 1 . . C
  C18 0.3545(3) 0.11691(12) -0.34666(16) 0.0194(4) Uani d . 1 . . C
  H18 0.4437 0.1453 -0.3366 0.023 Uiso calc R 1 . . H
  C19 0.2282(3) 0.11308(11) -0.29516(15) 0.0167(4) Uani d . 1 . . C
  H19 0.2312 0.1383 -0.2501 0.02 Uiso calc R 1 . . H
  C110 0.4995(4) 0.08288(13) -0.46474(19) 0.0271(6) Uani d . 1 . . C
  H11D 0.5944 0.0597 -0.4409 0.041 Uiso calc R 1 . . H
  H11E 0.5323 0.1261 -0.4718 0.041 Uiso calc R 1 . . H
  H11F 0.466 0.0647 -0.5152 0.041 Uiso calc R 1 . . H
  Hg2 0.337715(10) 0.200763(4) 0.068872(5) 0.01582(3) Uani d . 1 . . Hg
  Cl21 0.59800(7) 0.23835(3) 0.03790(4) 0.02143(11) Uani d . 1 . . Cl
  Cl22 0.04783(7) 0.18898(3) 0.07074(4) 0.02211(11) Uani d . 1 . . Cl
  S21 0.42431(7) 0.18537(2) 0.25504(3) 0.01276(9) Uani d . 1 . . S
  O21 0.3598(2) 0.24227(8) 0.21985(11) 0.0197(3) Uani d . 1 . . O
  O22 0.5840(2) 0.18913(9) 0.29925(11) 0.0189(3) Uani d . 1 . . O
  N21 0.4193(2) 0.13698(9) 0.18496(11) 0.0124(3) Uani d . 1 . . N
  N22 0.5321(2) 0.08358(9) 0.19065(12) 0.0137(3) Uani d . 1 . . N
  C21 0.7061(3) 0.10244(12) 0.17127(15) 0.0191(4) Uani d . 1 . . C
  H21A 0.7018 0.1219 0.12 0.029 Uiso calc R 1 . . H
  H21B 0.7782 0.0658 0.171 0.029 Uiso calc R 1 . . H
  H21C 0.7515 0.1318 0.2102 0.029 Uiso calc R 1 . . H
  C22 0.5347(3) 0.05037(11) 0.26715(15) 0.0183(4) Uani d . 1 . . C
  H22A 0.5768 0.0783 0.3085 0.027 Uiso calc R 1 . . H
  H22B 0.6081 0.0142 0.2655 0.027 Uiso calc R 1 . . H
  H22C 0.4209 0.037 0.2773 0.027 Uiso calc R 1 . . H
  C23 0.4604(3) 0.04021(12) 0.12978(16) 0.0206(5) Uani d . 1 . . C
  H23A 0.346 0.0289 0.1416 0.031 Uiso calc R 1 . . H
  H23B 0.5298 0.0029 0.1288 0.031 Uiso calc R 1 . . H
  H23C 0.4585 0.0605 0.0791 0.031 Uiso calc R 1 . . H
  C24 0.2734(3) 0.16300(10) 0.32070(14) 0.0138(4) Uani d . 1 . . C
  C25 0.1299(3) 0.13094(11) 0.29354(14) 0.0166(4) Uani d . 1 . . C
  H25 0.1185 0.1165 0.2416 0.02 Uiso calc R 1 . . H
  C26 0.0039(3) 0.12073(12) 0.34452(16) 0.0192(4) Uani d . 1 . . C
  H26 -0.0941 0.0989 0.3268 0.023 Uiso calc R 1 . . H
  C27 0.0181(3) 0.14160(12) 0.42067(16) 0.0188(4) Uani d . 1 . . C
  C28 0.1650(3) 0.17182(12) 0.44649(16) 0.0214(5) Uani d . 1 . . C
  H28 0.1782 0.1851 0.4988 0.026 Uiso calc R 1 . . H
  C29 0.2928(3) 0.18283(12) 0.39688(15) 0.0182(4) Uani d . 1 . . C
  H29 0.3921 0.2037 0.415 0.022 Uiso calc R 1 . . H
  C210 -0.1231(4) 0.13362(15) 0.47276(19) 0.0285(6) Uani d . 1 . . C
  H21D -0.1338 0.1709 0.5043 0.043 Uiso calc R 1 . . H
  H21E -0.1006 0.098 0.5068 0.043 Uiso calc R 1 . . H
  H21F -0.2276 0.1267 0.4414 0.043 Uiso calc R 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
  Hg1 0.01245(4) 0.01628(4) 0.01326(4) -0.00107(2) 0.00162(3) 0.00070(3)
  Cl11 0.0144(2) 0.0205(2) 0.0162(2) -0.00174(17) 0.00284(18) 0.00021(19)
  Cl12 0.0134(2) 0.0239(3) 0.0189(3) -0.00273(18) 0.00272(18) -0.0004(2)
  S11 0.0132(2) 0.0127(2) 0.0137(2) 0.00011(16) 0.00232(17) 0.00067(18)
  O11 0.0155(7) 0.0190(8) 0.0217(9) -0.0045(6) 0.0016(6) -0.0050(7)
  O12 0.0265(9) 0.0148(7) 0.0182(9) 0.0060(6) 0.0044(7) 0.0043(6)
  N11 0.0158(8) 0.0123(8) 0.0120(8) 0.0048(6) -0.0013(6) -0.0005(6)
  N12 0.0121(7) 0.0145(8) 0.0154(9) 0.0014(6) 0.0006(6) 0.0008(7)
  C11 0.0232(11) 0.0180(10) 0.0177(11) 0.0042(8) 0.0022(9) 0.0071(8)
  C12 0.0210(10) 0.0150(10) 0.0252(13) 0.0017(8) -0.0032(9) -0.0038(9)
  C13 0.0133(9) 0.0172(10) 0.0270(13) 0.0020(7) 0.0041(8) 0.0016(9)
  C14 0.0140(9) 0.0141(9) 0.0153(10) 0.0009(7) 0.0027(7) 0.0007(7)
  C15 0.0205(10) 0.0169(10) 0.0180(11) -0.0037(8) 0.0032(8) -0.0022(8)
  C16 0.0278(12) 0.0214(11) 0.0163(11) -0.0026(9) 0.0079(9) -0.0053(9)
  C17 0.0192(10) 0.0190(11) 0.0221(12) 0.0012(8) 0.0096(9) 0.0009(9)
  C18 0.0171(10) 0.0189(10) 0.0224(12) -0.0030(8) 0.0040(8) -0.0014(9)
  C19 0.0158(9) 0.0169(10) 0.0175(11) -0.0026(7) 0.0019(8) -0.0034(8)
  C110 0.0293(13) 0.0244(13) 0.0291(15) -0.0002(10) 0.0158(12) -0.0016(11)
  Hg2 0.01339(4) 0.01853(5) 0.01546(5) -0.00137(3) 0.00012(3) 0.00290(3)
  Cl21 0.0155(2) 0.0249(3) 0.0238(3) -0.00426(19) 0.0010(2) 0.0069(2)
  Cl22 0.0137(2) 0.0290(3) 0.0236(3) -0.0011(2) 0.0013(2) 0.0014(2)
  S21 0.0133(2) 0.0121(2) 0.0130(2) -0.00197(16) 0.00280(17) -0.00141(18)
  O21 0.0276(9) 0.0126(7) 0.0194(9) 0.0016(6) 0.0054(7) 0.0012(6)
  O22 0.0159(7) 0.0230(8) 0.0179(9) -0.0065(6) 0.0020(6) -0.0066(7)
  N21 0.0144(7) 0.0125(8) 0.0103(8) 0.0018(6) 0.0002(6) -0.0008(6)
  N22 0.0143(8) 0.0121(8) 0.0144(9) 0.0018(6) -0.0003(7) -0.0001(6)
  C21 0.0164(10) 0.0239(11) 0.0173(11) 0.0033(8) 0.0027(8) 0.0002(9)
  C22 0.0231(10) 0.0164(10) 0.0153(11) 0.0015(8) -0.0007(8) 0.0042(8)
  C23 0.0258(11) 0.0171(10) 0.0185(11) 0.0037(8) -0.0010(9) -0.0053(9)
  C24 0.0133(8) 0.0137(9) 0.0146(10) -0.0008(7) 0.0019(7) -0.0018(7)
  C25 0.0152(9) 0.0205(10) 0.0141(10) -0.0032(7) -0.0007(7) -0.0013(8)
  C26 0.0149(9) 0.0229(11) 0.0198(12) -0.0023(8) 0.0004(8) 0.0043(9)
  C27 0.0177(10) 0.0178(10) 0.0215(12) 0.0035(8) 0.0072(8) 0.0042(9)
  C28 0.0294(12) 0.0205(11) 0.0149(11) -0.0022(9) 0.0069(9) -0.0051(9)
  C29 0.0206(10) 0.0192(10) 0.0151(11) -0.0033(8) 0.0032(8) -0.0040(8)
  C210 0.0258(12) 0.0307(14) 0.0306(15) 0.0046(10) 0.0155(11) 0.0071(12)
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
  Hg1 Cl11 . 2.3323(5) yes
  Hg1 Cl12 . 2.3403(5) yes
  Hg1 N11 . 2.507(2) yes
  Hg1 O12 . 2.831(2) yes
  Hg1 Cl11 3 3.0896(6) yes
  Hg1 Cl22 . 3.2160(7) yes
  Hg1 Hg1 3 3.98380(17) ?
  Cl12 Hg2 . 3.0654(6) yes
  S11 O11 . 1.447(2) yes
  S11 O12 . 1.450(2) yes
  S11 N11 . 1.598(2) yes
  S11 C14 . 1.775(2) yes
  N11 N12 . 1.464(3) yes
  N12 C12 . 1.496(3) ?
  N12 C13 . 1.503(3) ?
  N12 C11 . 1.511(3) ?
  C11 H11A . 0.98 ?
  C11 H11B . 0.98 ?
  C11 H11C . 0.98 ?
  C12 H12A . 0.98 ?
  C12 H12B . 0.98 ?
  C12 H12C . 0.98 ?
  C13 H13A . 0.98 ?
  C13 H13B . 0.98 ?
  C13 H13C . 0.98 ?
  C14 C15 . 1.394(4) ?
  C14 C19 . 1.398(3) ?
  C15 C16 . 1.390(4) ?
  C15 H15 . 0.95 ?
  C16 C17 . 1.403(4) ?
  C16 H16 . 0.95 ?
  C17 C18 . 1.393(4) ?
  C17 C110 . 1.513(4) ?
  C18 C19 . 1.387(3) ?
  C18 H18 . 0.95 ?
  C19 H19 . 0.95 ?
  C110 H11D . 0.98 ?
  C110 H11E . 0.98 ?
  C110 H11F . 0.98 ?
  Hg2 Cl21 . 2.3254(6) yes
  Hg2 Cl22 . 2.3336(6) yes
  Hg2 N21 . 2.492(2) yes
  Hg2 O21 . 2.757(2) yes
  Hg2 S21 . 3.2711(6) ?
  S21 O22 . 1.452(2) yes
  S21 O21 . 1.454(2) yes
  S21 N21 . 1.600(2) yes
  S21 C24 . 1.771(2) yes
  N21 N22 . 1.465(3) yes
  N22 C23 . 1.499(3) ?
  N22 C22 . 1.505(3) ?
  N22 C21 . 1.506(3) ?
  C21 H21A . 0.98 ?
  C21 H21B . 0.98 ?
  C21 H21C . 0.98 ?
  C22 H22A . 0.98 ?
  C22 H22B . 0.98 ?
  C22 H22C . 0.98 ?
  C23 H23A . 0.98 ?
  C23 H23B . 0.98 ?
  C23 H23C . 0.98 ?
  C24 C29 . 1.386(3) ?
  C24 C25 . 1.399(3) ?
  C25 C26 . 1.394(3) ?
  C25 H25 . 0.95 ?
  C26 C27 . 1.391(4) ?
  C26 H26 . 0.95 ?
  C27 C28 . 1.395(4) ?
  C27 C210 . 1.495(4) ?
  C28 C29 . 1.392(4) ?
  C28 H28 . 0.95 ?
  C29 H29 . 0.95 ?
  C210 H21D . 0.98 ?
  C210 H21E . 0.98 ?
  C210 H21F . 0.98 ?