data_2012204
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2001
_journal_volume  57
_journal_page_first  1053
_journal_page_last  1055
_publ_section_title
;
cis- And trans-influences in  cis-[PtCl~2~(SPh~2~)~2~]
and trans-[PtCl~2~(SPh~2~)~2~].
;
loop_
_publ_author_name
  'Johansson, Maria H.'
  'Oskarsson, \%Ake'
  'L\"ovqvist, Karin'
  'Kiriakidou, Fotini'
  'Kapoor, Pramesh'
_chemical_formula_moiety  'C24 H20 Cl2 Pt S2'
_chemical_formula_sum  'C24 H20 Cl2 Pt S2'
_chemical_formula_iupac  '[PtCl2 (C12 H10 S)2 ]'
_chemical_formula_weight  638.51
_symmetry_cell_setting  Monoclinic
_symmetry_space_group_name_H-M  'P 21/c'
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  5.8742(12)
_cell_length_b  16.980(3)
_cell_length_c  11.733(2)
_cell_angle_alpha  90.00
_cell_angle_beta  97.99(3)
_cell_angle_gamma  90.00
_cell_volume  1158.9(4)
_cell_formula_units_Z  2
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.830
_diffrn_ambient_temperature  293(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
  Pt1  .0000  .0000  .0000  .03365(8) Uani d S 1 . . Pt
  Cl1  -.2106(4)  .11045(12)  -.05019(13)  .1001(8) Uani d . 1 . . Cl
  S1  -.0252(2)  .03810(7)  .18596(9)  .0380(2) Uani d . 1 . . S
  C111  .1725(8)  .1171(3)  .2199(4)  .0392(9) Uani d . 1 . . C
  C112  .3608(9)  .1281(3)  .1619(5)  .0471(11) Uani d . 1 . . C
  H112  .3874  .0941  .1031  .056 Uiso calc R 1 . . H
  C113  .5071(10)  .1900(3)  .1930(6)  .0575(14) Uani d . 1 . . C
  H113  .6328  .1981  .1543  .069 Uiso calc R 1 . . H
  C114  .4695(12)  .2400(3)  .2808(6)  .0632(16) Uani d . 1 . . C
  H114  .5702  .2815  .3012  .076 Uiso calc R 1 . . H
  C115  .2859(13)  .2290(4)  .3379(5)  .0659(18) Uani d . 1 . . C
  H115  .2622  .2631  .3972  .079 Uiso calc R 1 . . H
  C116  .1337(11)  .1676(3)  .3086(4)  .0515(12) Uani d . 1 . . C
  H116  .0078  .1602  .3475  .062 Uiso calc R 1 . . H
  C121  .0849(8)  -.0357(3)  .2877(4)  .0390(9) Uani d . 1 . . C
  C122  .3030(9)  -.0357(4)  .3459(5)  .0531(12) Uani d . 1 . . C
  H122  .4068  .0033  .3319  .064 Uiso calc R 1 . . H
  C123  .3689(11)  -.0947(4)  .4266(5)  .0602(15) Uani d . 1 . . C
  H123  .5159  -.0943  .4680  .072 Uiso calc R 1 . . H
  C124  .2184(12)  -.1529(4)  .4449(5)  .0578(14) Uani d . 1 . . C
  H124  .2641  -.1922  .4985  .069 Uiso calc R 1 . . H
  C125  .0005(12)  -.1542(4)  .3853(5)  .0620(15) Uani d . 1 . . C
  H125  -.1004  -.1947  .3971  .074 Uiso calc R 1 . . H
  C126  -.0681(10)  -.0942(4)  .3066(5)  .0558(13) Uani d . 1 . . C
  H126  -.2167  -.0937  .2671  .067 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
  Pt1  .03983(13)  .03065(12)  .02844(12)  .00357(9)  -.00241(8)  .00124(8)
  Cl1  .166(2)  .0916(13)  .0416(7)  .0891(14)  .0106(10)  .0139(8)
  S1  .0408(5)  .0392(5)  .0324(5)  .0027(4)  .0000(4)  -.0001(4)
  C111  .050(2)  .031(2)  .034(2)  .0034(18)  -.0016(18)  -.0048(16)
  C112  .049(3)  .041(2)  .050(3)  -.001(2)  .003(2)  -.007(2)
  C113  .056(3)  .046(3)  .068(4)  -.005(2)  .000(3)  .002(3)
  C114  .076(4)  .040(3)  .065(3)  -.008(3)  -.021(3)  .000(2)
  C115  .100(5)  .047(3)  .045(3)  .005(3)  -.010(3)  -.016(2)
  C116  .067(3)  .048(3)  .038(2)  .008(2)  .003(2)  -.008(2)
  C121  .047(2)  .037(2)  .031(2)  .0009(19)  -.0009(17)  .0020(17)
  C122  .048(3)  .052(3)  .057(3)  -.002(2)  -.004(2)  .010(3)
  C123  .065(4)  .060(3)  .050(3)  .007(3)  -.009(3)  .009(3)
  C124  .082(4)  .054(3)  .037(3)  .010(3)  .003(3)  .010(2)
  C125  .075(4)  .062(3)  .051(3)  -.011(3)  .012(3)  .015(3)
  C126  .058(3)  .058(3)  .048(3)  -.010(3)  -.004(2)  .012(2)
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
  Pt1 Cl1 . 2.2786(15) Yes
  Pt1 Cl1 3 2.2786(15) ?
  Pt1 S1 . 2.3002(12) Yes
  Pt1 S1 3 2.3002(12) ?
  S1 C111 . 1.783(5) Yes
  S1 C121 . 1.789(5) Yes
  C111 C112 . 1.389(7) ?
  C111 C116 . 1.391(6) ?
  C112 C113 . 1.374(7) ?
  C113 C114 . 1.376(9) ?
  C114 C115 . 1.359(10) ?
  C115 C116 . 1.385(9) ?
  C121 C122 . 1.365(7) ?
  C121 C126 . 1.379(7) ?
  C122 C123 . 1.395(8) ?
  C123 C124 . 1.363(9) ?
  C124 C125 . 1.371(9) ?
  C125 C126 . 1.396(8) ?
  C112 H112 .  .93 ?
  C113 H113 .  .93 ?
  C114 H114 .  .93 ?
  C115 H115 .  .93 ?
  C116 H116 .  .93 ?
  C122 H122 .  .93 ?
  C123 H123 .  .93 ?
  C124 H124 .  .93 ?
  C125 H125 .  .93 ?
  C126 H126 .  .93 ?