#------------------------------------------------------------------------------ #$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: svn://www.crystallography.net/cod/cif/2/01/25/2012537.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_2012537 loop_ _publ_author_name 'Johansson, Maria H.' 'Oskarsson, \%Ake' _publ_section_title ; Tetrakis(dimethyl sulfide)palladium(II) bis(tetrafluoroborate) and tetrakis(1,4-oxathiane-S)palladium(II) bis(tetrafluoroborate) ; _journal_name_full 'Acta Crystallographica, Section C' _journal_page_first m102 _journal_page_last m104 _journal_volume 58 _journal_year 2002 _chemical_formula_iupac '[Pd (C2 H6 S)4] (B F4)2' _chemical_formula_moiety 'C8 H24 Pd S4 2+ , 2B F4 -' _chemical_formula_sum 'C8 H24 B2 F8 Pd S4' _chemical_formula_weight 528.53 _space_group_IT_number 14 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90 _cell_angle_beta 98.99(3) _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 8.4505(17) _cell_length_b 9.955(2) _cell_length_c 12.172(2) _cell_measurement_temperature 293(2) _cell_volume 1011.4(3) _diffrn_ambient_temperature 293(2) _exptl_crystal_density_diffrn 1.736 _[local]_cod_cif_authors_sg_H-M 'P 21/n' _cod_depositor_comments ; The following automatic conversions were performed: '_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. Automatic conversion script Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius ; _cod_database_code 2012537 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' 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 .03938(13) Uani d S 1 . . Pd S1 -.10409(17) -.05826(13) -.18310(9) .0606(3) Uani d P .875(2) A 1 S S2 -.17095(16) .18541(13) -.01339(10) .0615(3) Uani d P .875(2) A 1 S S1' -.1637(12) .0755(10) -.1614(7) .062(2) Uani d P .125(2) A 2 S S2' -.0984(12) .1702(9) .1014(8) .065(3) Uani d P .125(2) A 2 S C1 -.3132(8) -.0334(8) -.2100(6) .109(2) Uani d . 1 . . C H1A -.3536 -.0612 -.2846 .164 Uiso calc PR .875(2) A 1 H H1B -.3367 .0600 -.2013 .164 Uiso calc PR .875(2) A 1 H H1C -.3632 -.0856 -.1586 .164 Uiso calc PR .875(2) A 1 H H1A' -.3744 -.0008 -.2752 .164 Uiso d PR .125(2) A 2 H H1B' -.3790 -.0512 -.1537 .164 Uiso d PR .125(2) A 2 H H1C' -.2660 -.1213 -.2269 .164 Uiso d PR .125(2) A 2 H C2 -.0379(9) .0703(7) -.2685(4) .103(2) Uani d . 1 . . C H2A -.0785 .0522 -.3452 .155 Uiso calc PR .875(2) A 1 H H2B .0771 .0716 -.2579 .155 Uiso calc PR .875(2) A 1 H H2C -.0767 .1559 -.2480 .155 Uiso calc PR .875(2) A 1 H H2A' -.0997 .1007 -.3386 .155 Uiso d PR .125(2) A 2 H H2B' -.0038 -.0197 -.2776 .155 Uiso d PR .125(2) A 2 H H2C' .0514 .1282 -.2491 .155 Uiso d PR .125(2) A 2 H C3 -.3180(7) .1415(8) .0744(7) .108(2) Uani d . 1 . . C H3A -.3892 .2159 .0781 .163 Uiso calc PR .875(2) A 1 H H3B -.2643 .1204 .1478 .163 Uiso calc PR .875(2) A 1 H H3C -.3783 .0648 .0437 .163 Uiso calc PR .875(2) A 1 H H3A' -.3632 .2130 .1150 .163 Uiso d PR .125(2) A 2 H H3B' -.3331 .0589 .1016 .163 Uiso d PR .125(2) A 2 H H3C' -.3472 .1540 -.0021 .163 Uiso d PR .125(2) A 2 H C4 -.0859(9) .3274(5) .0593(6) .105(2) Uani d . 1 . . C H4A -.1624 .3995 .0513 .157 Uiso calc PR .875(2) A 1 H H4B .0078 .3547 .0296 .157 Uiso calc PR .875(2) A 1 H H4C -.0568 .3057 .1367 .157 Uiso calc PR .875(2) A 1 H H4A' -.1323 .3842 .1087 .157 Uiso d PR .125(2) A 2 H H4B' -.1466 .3343 -.0146 .157 Uiso d PR .125(2) A 2 H H4C' .0225 .3485 .0586 .157 Uiso d PR .125(2) A 2 H B .2931(9) .2880(8) -.0900(5) .0797(17) Uani d . 1 . . B F1 .1615(8) .3416(6) -.1449(4) .177(3) Uani d . 1 . . F F2 .2723(7) .2139(7) -.0047(5) .180(3) Uani d . 1 . . F F3 .3694(9) .2169(8) -.1559(5) .208(3) Uani d . 1 . . F F4 .3905(11) .3804(8) -.0492(7) .261(5) Uani d . 1 . . 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 .0438(2) .03826(19) .03665(18) .00101(14) .00817(13) -.00176(13) S1 .0836(9) .0531(7) .0418(5) .0047(6) .0000(5) -.0062(5) S2 .0708(8) .0587(7) .0542(6) .0221(6) .0069(5) -.0032(5) S1' .075(6) .060(5) .050(4) .009(4) .002(4) .005(4) S2' .073(5) .058(5) .066(5) .012(4) .016(4) -.018(4) C1 .086(4) .140(6) .090(4) -.021(4) -.025(4) -.013(4) C2 .161(7) .103(5) .050(3) -.005(5) .030(3) .014(3) C3 .069(3) .130(6) .134(6) .016(4) .039(4) -.021(5) C4 .143(6) .046(3) .131(6) .007(3) .040(5) -.010(3) B .094(4) .088(4) .057(3) -.023(4) .011(3) .007(3) F1 .200(6) .196(6) .119(4) .093(5) -.026(4) -.005(4) F2 .129(4) .234(7) .186(5) -.002(4) .055(4) .118(5) F3 .229(7) .269(9) .130(4) .110(6) .039(4) -.005(5) F4 .351(11) .197(7) .207(7) -.163(8) -.038(7) .008(6) 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 . 2.3375(12) yes Pd S1 3 2.3375(12) ? Pd S2 3 2.3338(12) ? Pd S2 . 2.3338(12) yes Pd S1' 3 2.343(8) ? Pd S1' . 2.343(8) yes Pd S2' . 2.325(8) yes Pd S2' 3 2.325(8) ? S1 C1 . 1.764(7) yes S1 C2 . 1.792(6) yes S2 C3 . 1.814(7) yes S2 C4 . 1.761(6) yes S1' C1 . 1.700(12) yes S1' C2 . 1.807(12) yes S2' C3 . 1.855(12) yes S2' C4 . 1.655(11) yes B F4 . 1.281(8) ? B F2 . 1.308(7) ? B F3 . 1.313(9) ? B F1 . 1.317(8) ?