#------------------------------------------------------------------------------ #$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2012538.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_2012538 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2002 _journal_volume 58 _journal_page_first m102 _journal_page_last m104 _publ_section_title ; Tetrakis(dimethyl sulfide)palladium(II) bis(tetrafluoroborate) and tetrakis(1,4-oxathiane-S)palladium(II) bis(tetrafluoroborate) ; loop_ _publ_author_name 'Johansson, Maria H.' 'Oskarsson, \%Ake' _chemical_formula_moiety 'C16 H32 O4 Pd S4 2+ , 2B F4 -' _chemical_formula_sum 'C16 H32 B2 F8 O4 Pd S4' _chemical_formula_iupac '[Pd (C4 H8 O S)4] (B F4)2' _chemical_formula_weight 696.68 _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M 'P -1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 8.8804(18) _cell_length_b 9.5397(19) _cell_length_c 9.6999(19) _cell_angle_alpha 94.11(3) _cell_angle_beta 114.12(3) _cell_angle_gamma 111.79(3) _cell_volume 671.8(2) _cell_formula_units_Z 1 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.722 _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 Pd .0000 .0000 .0000 .0389(3) Uani d S 1 . . Pd S1 .1223(3) -.12129(19) .18864(18) .0434(4) Uani d . 1 . . S S2 -.0004(3) .1677(2) .18654(18) .0453(5) Uani d . 1 . . S O1 .1913(9) -.4185(7) .2135(7) .0646(15) Uani d . 1 . . O O2 .0678(9) .2047(7) .5288(6) .0673(17) Uani d . 1 . . O C1 .3008(11) -.1557(11) .1718(11) .061(2) Uani d . 1 . . C H1A .2616 -.1989 .0627 .074 Uiso calc R 1 . . H H1B .4106 -.0577 .2104 .074 Uiso calc R 1 . . H C2 .3429(14) -.2699(13) .2665(12) .076(3) Uani d . 1 . . C H2A .4438 -.2831 .2612 .091 Uiso calc R 1 . . H H2B .3825 -.2252 .3753 .091 Uiso calc R 1 . . H C3 -.0429(10) -.3229(8) .1328(8) .0461(16) Uani d . 1 . . C H3A -.1473 -.3286 .1462 .055 Uiso calc R 1 . . H H3B -.0868 -.3692 .0233 .055 Uiso calc R 1 . . H C4 .0455(13) -.4120(9) .2328(9) .057(2) Uani d . 1 . . C H4A .0908 -.3632 .3419 .069 Uiso calc R 1 . . H H4B -.0471 -.5179 .2077 .069 Uiso calc R 1 . . H C5 -.1404(11) .0437(9) .2626(8) .0507(18) Uani d . 1 . . C H5A -.2687 -.0030 .1842 .061 Uiso calc R 1 . . H H5B -.1054 -.0400 .2873 .061 Uiso calc R 1 . . H C6 -.1142(12) .1405(12) .4094(9) .063(2) Uani d . 1 . . C H6A -.1485 .2244 .3839 .076 Uiso calc R 1 . . H H6B -.1947 .0749 .4463 .076 Uiso calc R 1 . . H C7 .2141(12) .2538(10) .3612(9) .060(2) Uani d . 1 . . C H7A .2585 .1757 .3878 .072 Uiso calc R 1 . . H H7B .3040 .3369 .3449 .072 Uiso calc R 1 . . H C8 .1905(13) .3200(10) .4944(9) .066(2) Uani d . 1 . . C H8A .3092 .3717 .5874 .079 Uiso calc R 1 . . H H8B .1460 .3979 .4666 .079 Uiso calc R 1 . . H B1 -.4746(15) .2873(13) .1682(14) .070(3) Uani d . 1 . . B F1 -.4548(13) .2388(15) .3108(11) .157(4) Uani d . 1 . . F F2 -.646(2) .251(3) .094(2) .108(8) Uani d P .51(2) . . F F2' -.543(4) .398(3) .174(2) .134(10) Uani d P .49(2) . . F F3 -.447(3) .172(3) .0910(16) .121(8) Uani d P .51(2) . . F F3' -.607(5) .172(3) .069(4) .23(2) Uani d P .49(2) . . F F4 -.348(4) .412(3) .216(3) .191(18) Uani d P .51(2) . . F F4' -.325(4) .350(6) .168(6) .24(2) Uani d P .49(2) . . F 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 .0707(6) .0420(4) .0305(4) .0368(4) .0350(4) .0191(3) S1 .0724(12) .0431(9) .0329(8) .0363(9) .0297(8) .0181(7) S2 .0823(13) .0502(10) .0344(8) .0455(10) .0384(9) .0216(7) O1 .093(4) .071(4) .067(4) .062(4) .045(3) .031(3) O2 .118(5) .083(4) .034(3) .066(4) .043(3) .029(3) C1 .059(5) .079(6) .061(5) .040(4) .029(4) .030(4) C2 .079(6) .102(8) .074(6) .067(6) .034(5) .039(6) C3 .069(5) .045(4) .049(4) .034(4) .040(4) .021(3) C4 .101(6) .053(4) .058(5) .052(4) .054(5) .031(4) C5 .063(5) .070(5) .038(4) .038(4) .033(3) .016(3) C6 .090(6) .095(6) .046(4) .059(5) .050(4) .033(4) C7 .077(5) .050(5) .054(5) .028(4) .032(4) .004(3) C8 .095(6) .059(5) .039(4) .045(5) .020(4) -.001(4) B1 .055(7) .059(7) .077(7) .010(6) .031(5) -.004(5) F1 .179(8) .258(12) .120(7) .149(8) .093(6) .088(7) F2 .063(10) .16(2) .114(14) .055(14) .045(10) .038(15) F2' .17(2) .15(2) .112(14) .111(19) .053(13) .038(13) F3 .183(19) .18(2) .065(8) .128(17) .070(10) .032(9) F3' .21(4) .12(2) .22(3) -.02(2) .07(2) -.09(2) F4 .15(2) .119(16) .19(2) -.073(16) .117(18) -.086(15) F4' .19(3) .32(5) .44(6) .18(3) .26(4) .27(5) 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 S1 . 2.3406(17) yes Pd S1 2 2.3406(17) ? Pd S2 2 2.3293(17) ? Pd S2 . 2.3293(17) yes S1 C1 . 1.799(9) yes S1 C3 . 1.803(7) yes S2 C5 . 1.809(7) yes S2 C7 . 1.782(8) yes O1 C2 . 1.414(12) yes O1 C4 . 1.403(10) yes O2 C6 . 1.401(10) yes O2 C8 . 1.403(11) yes C1 C2 . 1.529(12) ? C3 C4 . 1.507(10) ? C5 C6 . 1.523(10) ? C7 C8 . 1.522(11) ? B1 F4 . 1.180(19) ? B1 F3' . 1.22(2) ? B1 F4' . 1.24(2) ? B1 F2 . 1.278(18) ? B1 F2' . 1.41(2) ? B1 F3 . 1.436(19) ? B1 F1 . 1.453(14) ? F2 F3' . .99(4) ? F2 F2' . 1.31(3) ? F2' F4 . 1.56(3) ? F3 F3' . 1.35(4) ? F3 F4' . 1.55(5) ? F4 F4' . .86(4) ? _cod_database_code 2012538