#------------------------------------------------------------------------------
#$Date: 2008-01-26 14:05:32 +0100 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2011431.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_2011431
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2000
_journal_volume  56
_journal_page_first  1191
_journal_page_last  1192
_publ_section_title
;
trans-Dichloro(1,12-diphenyl-5,8-dioxa-2,11-dithiadodecane-S,S')palladium(II)
;
loop_
_publ_author_name
  'Park, Ki-Min'
  'Yoon, Il'
  'Yoo, Byeong Soon'
  'Choi, Jin Beom'
  'Lee, Shim Sung'
  'Kim, Bong Gon'
_chemical_formula_moiety  'C20 H26 Cl2 O2 Pd S2'
_chemical_formula_sum  'C20 H26 Cl2 O2 Pd S2'
_chemical_formula_iupac  '[PdCl2 (C20 H26 O2 S2 )]'
_chemical_formula_weight  539.83
_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  22.155(2)
_cell_length_b  7.7440(8)
_cell_length_c  13.6293(15)
_cell_angle_alpha  90.00
_cell_angle_beta  102.906(2)
_cell_angle_gamma  90.00
_cell_volume  2279.2(4)
_cell_formula_units_Z  4
_cell_measurement_temperature  298(2)
_exptl_crystal_density_diffrn  1.573
_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
  Pd  .20054(3)  .51171(6)  .54504(4)  .03181(18) Uani d . 1 . . Pd
  Cl1  .22565(11)  .7496(2)  .46249(15)  .0503(5) Uani d . 1 . . Cl
  Cl2  .17285(12)  .2723(3)  .62661(15)  .0571(6) Uani d . 1 . . Cl
  S1  .18707(9)  .3705(2)  .39221(13)  .0390(4) Uani d . 1 . . S
  S2  .21411(9)  .6469(2)  .69953(13)  .0377(4) Uani d . 1 . . S
  O1  .0582(3)  .5180(9)  .3358(5)  .0617(17) Uani d . 1 . . O
  O2  .0774(2)  .7052(8)  .5324(4)  .0470(13) Uani d . 1 . . O
  C1  .3396(6)  .2830(18)  .5219(11)  .098(4) Uani d . 1 . . C
  H1  .3219  .2745  .5807  .118 Uiso calc R 1 . . H
  C2  .4025(9)  .336(3)  .5318(18)  .153(8) Uani d . 1 . . C
  H2  .4283  .3586  .5980  .183 Uiso calc R 1 . . H
  C3  .4265(9)  .355(2)  .448(2)  .153(10) Uani d . 1 . . C
  H3  .4686  .3953  .4538  .183 Uiso calc R 1 . . H
  C4  .3911(8)  .316(2)  .3575(17)  .128(6) Uani d . 1 . . C
  H4  .4086  .3247  .2984  .154 Uiso calc R 1 . . H
  C5  .3309(5)  .2654(16)  .3465(10)  .083(3) Uani d . 1 . . C
  H5  .3060  .2433  .2796  .100 Uiso calc R 1 . . H
  C6  .3049(4)  .2449(11)  .4288(7)  .056(2) Uani d . 1 . . C
  C7  .2390(4)  .1877(11)  .4150(7)  .052(2) Uani d . 1 . . C
  H7A  .2338  .1270  .4748  .063 Uiso calc R 1 . . H
  H7B  .2289  .1085  .3585  .063 Uiso calc R 1 . . H
  C8  .1140(4)  .2533(12)  .3745(6)  .054(2) Uani d . 1 . . C
  H8A  .1021  .2122  .3057  .065 Uiso calc R 1 . . H
  H8B  .1193  .1537  .4187  .065 Uiso calc R 1 . . H
  C9  .0635(4)  .3665(14)  .3966(7)  .062(3) Uani d . 1 . . C
  H9A  .0245  .3042  .3823  .075 Uiso calc R 1 . . H
  H9B  .0731  .3983  .4672  .075 Uiso calc R 1 . . H
  C10  .0190(4)  .6472(17)  .3640(7)  .074(3) Uani d . 1 . . C
  H10A  -.0110  .5919  .3957  .089 Uiso calc R 1 . . H
  H10B  -.0035  .7056  .3040  .089 Uiso calc R 1 . . H
  C11  .0549(5)  .7786(14)  .4353(7)  .067(3) Uani d . 1 . . C
  H11A  .0895  .8201  .4091  .080 Uiso calc R 1 . . H
  H11B  .0284  .8762  .4406  .080 Uiso calc R 1 . . H
  C12  .1066(4)  .8303(11)  .6046(7)  .053(2) Uani d . 1 . . C
  H12A  .0758  .9089  .6198  .063 Uiso calc R 1 . . H
  H12B  .1362  .8971  .5776  .063 Uiso calc R 1 . . H
  C13  .1391(4)  .7388(11)  .6987(6)  .048(2) Uani d . 1 . . C
  H13A  .1123  .6467  .7119  .058 Uiso calc R 1 . . H
  H13B  .1439  .8198  .7542  .058 Uiso calc R 1 . . H
  C14  .2631(4)  .8373(10)  .7098(6)  .0446(18) Uani d . 1 . . C
  H14A  .2523  .9039  .6481  .054 Uiso calc R 1 . . H
  H14B  .2566  .9094  .7647  .054 Uiso calc R 1 . . H
  C15  .3298(4)  .7849(12)  .7285(7)  .052(2) Uani d . 1 . . C
  C16  .3643(5)  .8104(19)  .6555(9)  .087(4) Uani d . 1 . . C
  H16  .3443  .8581  .5906  .104 Uiso calc R 1 . . H
  C17  .4260(7)  .769(3)  .6745(13)  .132(7) Uani d . 1 . . C
  H17  .4501  .7940  .6248  .159 Uiso calc R 1 . . H
  C18  .4534(6)  .692(3)  .7637(16)  .128(7) Uani d . 1 . . C
  H18  .4965  .6575  .7763  .154 Uiso calc R 1 . . H
  C19  .4202(6)  .665(2)  .8341(13)  .112(5) Uani d . 1 . . C
  H19  .4401  .6138  .8980  .134 Uiso calc R 1 . . H
  C20  .3582(5)  .7103(17)  .8167(10)  .084(3) Uani d . 1 . . C
  H20  .3350  .6882  .8679  .101 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
  Pd  .0413(3)  .0270(3)  .0276(3)  -.0030(2)  .0088(2)  -.0001(2)
  Cl1  .0758(14)  .0362(10)  .0417(10)  -.0131(10)  .0191(9)  .0033(8)
  Cl2  .0936(17)  .0378(10)  .0410(11)  -.0189(11)  .0176(11)  .0039(8)
  S1  .0528(11)  .0332(9)  .0317(9)  -.0070(8)  .0108(8)  -.0039(7)
  S2  .0486(11)  .0345(9)  .0300(9)  -.0043(8)  .0086(8)  -.0030(7)
  O1  .056(4)  .088(5)  .042(3)  .000(3)  .012(3)  .000(3)
  O2  .045(3)  .056(3)  .038(3)  .001(3)  .007(2)  .000(2)
  C1  .086(9)  .100(10)  .095(9)  .028(8)  -.007(7)  -.021(8)
  C2  .087(13)  .150(18)  .19(2)  .004(12)  -.048(12)  -.014(16)
  C3  .077(12)  .089(12)  .28(3)  -.014(9)  .017(16)  -.011(17)
  C4  .081(11)  .104(12)  .20(2)  .001(9)  .029(11)  .005(13)
  C5  .071(8)  .081(8)  .096(9)  .007(6)  .018(6)  .010(7)
  C6  .069(6)  .038(4)  .059(6)  .015(4)  .012(5)  -.001(4)
  C7  .070(6)  .038(4)  .053(5)  -.004(4)  .021(4)  -.013(4)
  C8  .063(6)  .053(5)  .044(5)  -.016(4)  .007(4)  -.013(4)
  C9  .056(6)  .085(7)  .044(5)  -.029(5)  .009(4)  -.009(5)
  C10  .049(6)  .129(11)  .043(5)  .013(6)  .005(4)  .004(6)
  C11  .063(6)  .070(7)  .064(6)  .017(5)  .006(5)  .018(5)
  C12  .043(5)  .052(5)  .065(6)  .001(4)  .015(4)  -.011(4)
  C13  .043(4)  .057(5)  .048(5)  -.008(4)  .019(4)  -.009(4)
  C14  .050(5)  .037(4)  .048(5)  -.013(4)  .014(4)  -.012(3)
  C15  .046(5)  .051(5)  .058(5)  -.010(4)  .008(4)  -.015(4)
  C16  .055(6)  .142(12)  .066(7)  -.030(7)  .020(5)  -.019(7)
  C17  .079(10)  .22(2)  .107(12)  -.031(12)  .032(9)  -.056(13)
  C18  .048(8)  .165(17)  .172(17)  -.010(9)  .024(10)  -.064(14)
  C19  .057(8)  .129(13)  .131(13)  .009(8)  -.020(8)  -.002(10)
  C20  .060(7)  .096(9)  .093(9)  .001(6)  .009(6)  .012(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
  Pd Cl1 . 2.291(2) yes
  Pd S2 . 2.3102(18) yes
  Pd S1 . 2.3121(18) yes
  Pd Cl2 . 2.314(2) yes
  S1 C7 . 1.807(9) ?
  S1 C8 . 1.824(8) ?
  S2 C13 . 1.805(8) ?
  S2 C14 . 1.818(7) ?
  O1 C9 . 1.425(12) ?
  O1 C10 . 1.432(12) ?
  O2 C11 . 1.424(10) ?
  O2 C12 . 1.429(10) ?
  C1 C6 . 1.361(15) ?
  C1 C2 . 1.43(2) ?
  C1 H1 .  .9700 ?
  C2 C3 . 1.38(3) ?
  C2 H2 .  .9700 ?
  C3 C4 . 1.34(3) ?
  C3 H3 .  .9700 ?
  C4 C5 . 1.367(18) ?
  C4 H4 .  .9700 ?
  C5 C6 . 1.380(14) ?
  C5 H5 .  .9700 ?
  C6 C7 . 1.497(13) ?
  C7 H7A .  .9700 ?
  C7 H7B .  .9700 ?
  C8 C9 . 1.504(13) ?
  C8 H8A .  .9700 ?
  C8 H8B .  .9700 ?
  C9 H9A .  .9700 ?
  C9 H9B .  .9700 ?
  C10 C11 . 1.505(15) ?
  C10 H10A .  .9700 ?
  C10 H10B .  .9700 ?
  C11 H11A .  .9700 ?
  C11 H11B .  .9700 ?
  C12 C13 . 1.501(12) ?
  C12 H12A .  .9700 ?
  C12 H12B .  .9700 ?
  C13 H13A .  .9700 ?
  C13 H13B .  .9700 ?
  C14 C15 . 1.497(12) ?
  C14 H14A .  .9700 ?
  C14 H14B .  .9700 ?
  C15 C20 . 1.356(14) ?
  C15 C16 . 1.397(13) ?
  C16 C17 . 1.371(18) ?
  C16 H16 .  .9700 ?
  C17 C18 . 1.37(2) ?
  C17 H17 .  .9700 ?
  C18 C19 . 1.35(2) ?
  C18 H18 .  .9700 ?
  C19 C20 . 1.384(16) ?
  C19 H19 .  .9700 ?
  C20 H20 .  .9700 ?