data_2012086
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2001
_journal_volume  57
_journal_page_first  787
_journal_page_last  789
_publ_section_title
;
(2-Thioxo-1,3-dithiole-4,5-dithiolato-S,S')diphenylplumbane at 295 K and
(2-thioxo-1,3-dithiole-4,5-dithiolato-S,S')diphenylstannane at 150 K
;
loop_
_publ_author_name
  'Skakle, Janet M. S.'
  'Wardell, James L.'
  'Wardell, Solange M. S. V.'
_chemical_formula_moiety  'C15 H10 Pb S5'
_chemical_formula_sum  'C15 H10 Pb S5'
_chemical_formula_iupac  '[Pb (C3 S5) (C6 H5)2]'
_chemical_formula_weight  557.73
_symmetry_cell_setting  orthorhombic
_symmetry_space_group_name_H-M  'P n a 21'
_symmetry_space_group_name_Hall  'P 2c -2n'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, -y, z+1/2'
  'x+1/2, -y+1/2, z'
  '-x+1/2, y+1/2, z+1/2'
_cell_length_a  17.5109(9)
_cell_length_b  9.5222(5)
_cell_length_c  10.3232(5)
_cell_angle_alpha  90
_cell_angle_beta  90
_cell_angle_gamma  90
_cell_volume  1721.31(15)
_cell_formula_units_Z  4
_cell_measurement_temperature  295(2)
_exptl_crystal_density_diffrn  2.152
_diffrn_ambient_temperature  295(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
  Pb1  .08628(2)  .13212(3)  -.00325(8)  .03829(13) Uani d . 1 . . Pb
  S1  .1517(2)  .2027(4)  .2122(3)  .0436(7) Uani d . 1 . . S
  S2  .1990(2)  .2470(4)  -.1204(4)  .0467(8) Uani d . 1 . . S
  C1  .2274(7)  .2957(11)  .1439(12)  .032(2) Uani d . 1 . . C
  C2  .2460(7)  .3119(12)  .0162(17)  .038(3) Uani d . 1 . . C
  S3  .28893(19)  .3763(3)  .2535(3)  .0410(7) Uani d . 1 . . S
  S4  .32587(17)  .4180(3)  -.0129(5)  .0431(7) Uani d . 1 . . S
  C3  .3496(7)  .4526(13)  .1441(14)  .042(3) Uani d . 1 . . C
  S5  .4263(2)  .5511(5)  .1844(4)  .0575(10) Uani d . 1 . . S
  C4  .1033(6)  -.0949(10)  .009(2)  .033(3) Uani d . 1 . . C
  C5  .1673(9)  -.1433(14)  .0732(14)  .047(3) Uani d . 1 . . C
  H5  .1994  -.0808  .1160  .056 Uiso calc R 1 . . H
  C6  .1832(10)  -.2850(15)  .0733(16)  .057(4) Uani d . 1 . . C
  H6  .2267  -.3184  .1148  .068 Uiso calc R 1 . . H
  C7  .1343(12)  -.3775(13)  .012(3)  .073(6) Uani d . 1 . . C
  H7  .1465  -.4724  .0069  .087 Uiso calc R 1 . . H
  C8  .0685(9)  -.3300(13)  -.0422(15)  .053(4) Uani d . 1 . . C
  H8  .0337  -.3943  -.0753  .063 Uiso calc R 1 . . H
  C9  .0520(8)  -.1884(12)  -.0489(14)  .044(3) Uani d . 1 . . C
  H9  .0082  -.1564  -.0905  .053 Uiso calc R 1 . . H
  C10  -.0077(6)  .2859(10)  -.0212(14)  .033(3) Uani d . 1 . . C
  C11  -.0379(10)  .3305(17)  -.1341(19)  .045(4) Uani d . 1 . . C
  H11  -.0197  .2943  -.2119  .054 Uiso calc R 1 . . H
  C12  -.0940(9)  .427(2)  -.135(2)  .057(5) Uani d . 1 . . C
  H12  -.1150  .4542  -.2142  .069 Uiso calc R 1 . . H
  C13  -.1208(8)  .4854(15)  -.023(2)  .059(5) Uani d . 1 . . C
  H13  -.1591  .5530  -.0271  .070 Uiso calc R 1 . . H
  C14  -.0919(10)  .445(2)  .094(2)  .064(6) Uani d . 1 . . C
  H14  -.1097  .4852  .1706  .077 Uiso calc R 1 . . H
  C15  -.0335(11)  .3404(19)  .096(2)  .052(4) Uani d . 1 . . C
  H15  -.0131  .3092  .1740  .063 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
  Pb1  .03712(19)  .02808(14)  .0497(2)  .00494(15)  -.0089(3)  -.0037(4)
  S1  .0466(18)  .0458(15)  .0383(18)  -.0138(14)  -.0006(14)  -.0028(13)
  S2  .049(2)  .058(2)  .0335(18)  -.0018(16)  .0024(15)  -.0090(15)
  C1  .034(6)  .033(5)  .030(6)  -.001(5)  .000(5)  -.003(4)
  C2  .032(5)  .045(5)  .038(9)  -.002(4)  .000(6)  -.012(6)
  S3  .0404(16)  .0501(16)  .0326(16)  -.0116(14)  -.0012(12)  -.0051(13)
  S4  .0383(13)  .0511(13)  .040(2)  -.0023(11)  .0042(18)  -.0010(19)
  C3  .037(7)  .041(6)  .049(8)  -.003(5)  .001(6)  -.002(5)
  S5  .050(2)  .067(2)  .056(2)  -.0265(18)  .0096(17)  -.0075(18)
  C4  .031(5)  .033(4)  .035(7)  .007(3)  .008(7)  -.001(6)
  C5  .051(8)  .048(7)  .042(8)  .008(6)  -.004(6)  .001(6)
  C6  .058(9)  .052(7)  .060(10)  .028(7)  -.010(7)  -.009(7)
  C7  .113(14)  .034(5)  .071(13)  .012(7)  .027(14)  .004(8)
  C8  .067(9)  .031(5)  .060(11)  -.007(6)  .013(7)  -.010(5)
  C9  .041(7)  .035(5)  .057(9)  -.003(5)  .006(6)  -.006(5)
  C10  .034(5)  .031(4)  .034(8)  .006(4)  -.001(5)  -.002(5)
  C11  .040(8)  .040(7)  .055(10)  .008(6)  -.001(7)  .003(6)
  C12  .048(10)  .052(9)  .072(14)  .003(7)  -.012(9)  -.005(8)
  C13  .043(7)  .053(7)  .079(15)  .017(6)  -.001(9)  -.001(9)
  C14  .066(12)  .059(11)  .068(14)  .028(9)  .015(9)  -.012(10)
  C15  .054(10)  .052(9)  .051(10)  .005(7)  .007(7)  -.002(7)
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
  Pb1 C4 . 2.185(10) ?
  Pb1 C10 . 2.210(10) ?
  Pb1 S2 . 2.561(4) ?
  Pb1 S1 . 2.591(4) ?
  Pb1 S5 4_544 3.322(4) ?
  Pb1 S5 3_455 3.827(4) ?
  S1 C1 . 1.742(12) ?
  S2 C2 . 1.746(16) ?
  C1 C2 . 1.37(2) ?
  C1 S3 . 1.741(13) ?
  C2 S4 . 1.752(12) ?
  S3 C3 . 1.713(14) ?
  S4 C3 . 1.706(15) ?
  C3 S5 . 1.690(13) ?
  C4 C5 . 1.384(19) ?
  C4 C9 . 1.397(18) ?
  C5 C6 . 1.378(19) ?
  C5 H5 .  .9300 ?
  C6 C7 . 1.38(3) ?
  C6 H6 .  .9300 ?
  C7 C8 . 1.36(3) ?
  C7 H7 .  .9300 ?
  C8 C9 . 1.380(17) ?
  C8 H8 .  .9300 ?
  C9 H9 .  .9300 ?
  C10 C11 . 1.35(2) ?
  C10 C15 . 1.39(2) ?
  C11 C12 . 1.34(3) ?
  C11 H11 .  .9300 ?
  C12 C13 . 1.37(3) ?
  C12 H12 .  .9300 ?
  C13 C14 . 1.37(3) ?
  C13 H13 .  .9300 ?
  C14 C15 . 1.43(3) ?
  C14 H14 .  .9300 ?
  C15 H15 .  .9300 ?