#------------------------------------------------------------------------------ #$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $ #$Revision: 14 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2006472.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_2006472 _journal_name_full 'Acta Crystallographica' _journal_year 1997 _journal_volume C53 _journal_page_first 1204 _journal_page_last 1206 _publ_section_title ; Bis(triphenylphosphine sulfide-S)gold(I) Difluorophosphate(V) ; loop_ _publ_author_name _publ_author_footnote 'LeBlanc, Daren J.' . 'Britten, James F.' . 'Lock, Colin J.L.' 'Deceased.' _chemical_formula_moiety 'C36 H30 Au P2 S2 1+, F2 O2 P1 1-' _chemical_formula_sum 'C36 H30 Au F2 O2 P3 S2' _chemical_formula_structural '((C18 H15 P1 S1)2 Au) (F2 O2 P1)' _chemical_formula_weight 886.60 _chemical_melting_point '423 - 428, decomposed' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2/c' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' 'x, -y, z+1/2' '-x, -y, -z' '-x, y, -z-1/2' _cell_length_a 13.847(3) _cell_length_b 9.232(2) _cell_length_c 14.681(3) _cell_angle_alpha 90.00 _cell_angle_beta 108.57(3) _cell_angle_gamma 90.00 _cell_volume 1779.0(7) _cell_formula_units_Z 2 _cell_measurement_temperature 296(2) _exptl_crystal_density_diffrn 1.655 _exptl_crystal_density_meas 1.690(10) _diffrn_ambient_temperature 296(2) _refine_ls_R_factor_obs .0496 _refine_ls_wR_factor_obs .1095 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_thermal_displace_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_disorder_group _atom_site_type_symbol Au 0 .57392(6) .25 .0467(2) Uani d S 1 . Au S .0715(2) .5576(3) .1305(2) .0540(6) Uani d . 1 . S P1 .1712(2) .7246(2) .1584(2) .0417(6) Uani d . 1 . P C11 .2311(6) .7233(10) .0645(6) .043(2) Uani d . 1 . C C12 .3023(7) .8286(10) .0663(8) .058(3) Uani d . 1 . C H12A .3229 .8943 .1169 .070 Uiso calc R 1 . H C13 .3418(8) .8343(13) -.0077(9) .069(3) Uani d . 1 . C H13A .3904 .9041 -.0071 .083 Uiso calc R 1 . H C14 .3110(8) .7389(14) -.0829(8) .071(3) Uani d . 1 . C H14A .3368 .7460 -.1341 .085 Uiso calc R 1 . H C15 .2427(8) .6337(13) -.0821(8) .070(3) Uani d . 1 . C H15A .2234 .5666 -.1319 .084 Uiso calc R 1 . H C16 .2014(7) .6257(10) -.0082(7) .051(2) Uani d . 1 . C H16A .1540 .5544 -.0082 .061 Uiso calc R 1 . H C21 .2677(6) .7113(9) .2740(7) .047(2) Uani d . 1 . C C22 .3567(8) .6349(11) .2835(9) .066(3) Uani d . 1 . C H22A .3677 .5928 .2301 .079 Uiso calc R 1 . H C23 .4274(9) .6224(15) .3716(10) .083(4) Uani d . 1 . C H23A .4887 .5756 .3779 .100 Uiso calc R 1 . H C24 .4101(9) .6768(15) .4499(10) .086(4) Uani d . 1 . C H24A .4581 .6624 .5100 .103 Uiso calc R 1 . H C25 .3233(10) .7530(13) .4429(8) .078(3) Uani d . 1 . C H25A .3131 .7937 .4970 .093 Uiso calc R 1 . H C26 .2516(8) .7676(12) .3537(8) .067(3) Uani d . 1 . C H26A .1912 .8168 .3477 .080 Uiso calc R 1 . H C31 .1077(6) .8960(9) .1541(6) .041(2) Uani d . 1 . C C32 .1666(7) 1.0198(10) .1852(7) .054(3) Uani d . 1 . C H32A .2368 1.0125 .2132 .065 Uiso calc R 1 . H C33 .1190(8) 1.1546(11) .1738(8) .066(3) Uani d . 1 . C H33A .1578 1.2383 .1909 .080 Uiso calc R 1 . H C34 .0168(8) 1.1637(11) .1380(7) .059(3) Uani d . 1 . C H34A -.0145 1.2537 .1335 .071 Uiso calc R 1 . H C35 -.0417(7) 1.0428(10) .1083(7) .056(3) Uani d . 1 . C H35A -.1122 1.0509 .0833 .067 Uiso calc R 1 . H C36 .0045(6) .9074(10) .1154(6) .046(2) Uani d . 1 . C H36A -.0349 .8251 .0940 .056 Uiso calc R 1 . H P2 .5000 .8354(6) .75 .0784(13) Uani d S 1 . P O1 .398(4) .714(7) .723(5) .051(6) Uani d P .124(8) 1 O O2 .504(5) .838(7) .647(5) .051(6) Uani d P .124(8) 1 O F1 .429(4) .964(5) .772(4) .056(5) Uani d P .124(8) 1 F F2 .617(6) .787(7) .815(4) .056(5) Uani d P .124(8) 1 F O3 .460(4) .677(5) .713(4) .051(6) Uani d P .179(9) 2 O O4 .391(3) .878(6) .724(4) .051(6) Uani d P .179(9) 2 O F3 .604(3) .865(5) .824(3) .056(5) Uani d P .179(9) 2 F F4 .515(4) .946(5) .670(3) .056(5) Uani d P .179(9) 2 F O5 .453(3) .912(6) .823(4) .051(6) Uani d P .203(10) 3 O O6 .630(4) .816(7) .790(4) .051(6) Uani d P .203(10) 3 O F5 .478(3) .891(4) .644(3) .056(5) Uani d P .203(10) 3 F F6 .513(3) .673(3) .723(2) .056(5) Uani d P .203(10) 3 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 Au .0454(3) .0295(3) .0633(4) .000 .0146(2) .000 S .0643(15) .0365(13) .066(2) -.0116(12) .0278(12) -.0114(12) P1 .0413(13) .0295(12) .0525(15) .0024(10) .0123(11) -.0015(11) C11 .042(5) .039(5) .045(5) .006(4) .010(4) .002(4) C12 .062(6) .043(6) .069(7) -.006(5) .020(6) .002(5) C13 .055(6) .070(8) .091(9) -.007(6) .035(6) .012(7) C14 .065(7) .093(9) .065(7) .014(7) .035(6) .017(7) C15 .061(7) .073(8) .080(8) .000(6) .028(6) -.008(6) C16 .049(5) .050(6) .057(6) .003(4) .020(5) -.006(5) C21 .044(5) .031(5) .062(6) -.002(4) .013(5) .002(5) C22 .053(6) .049(6) .093(9) .006(5) .021(6) .016(6) C23 .055(7) .100(10) .087(9) .010(6) .011(7) .039(8) C24 .064(8) .089(10) .083(9) -.009(7) -.008(7) .044(8) C25 .097(9) .066(8) .061(8) -.013(7) .013(7) -.019(6) C26 .056(6) .065(7) .070(7) .007(6) .007(6) -.006(6) C31 .041(5) .035(5) .045(5) .008(4) .011(4) .001(4) C32 .047(5) .038(5) .071(7) -.006(4) .010(5) -.010(5) C33 .070(8) .031(6) .091(8) -.004(5) .016(6) .006(6) C34 .069(7) .038(6) .067(7) .006(5) .016(6) .004(5) C35 .044(5) .058(7) .064(6) .020(5) .016(5) .014(5) C36 .042(5) .048(6) .051(5) .000(5) .018(4) .008(5) P2 .069(3) .099(4) .071(3) .000 .029(2) .000 O1 .025(10) .060(17) .074(14) .001(9) .024(10) -.002(11) O2 .025(10) .060(17) .074(14) .001(9) .024(10) -.002(11) F1 .070(13) .046(10) .044(10) .025(9) .007(8) -.005(8) F2 .070(13) .046(10) .044(10) .025(9) .007(8) -.005(8) O3 .025(10) .060(17) .074(14) .001(9) .024(10) -.002(11) O4 .025(10) .060(17) .074(14) .001(9) .024(10) -.002(11) F3 .070(13) .046(10) .044(10) .025(9) .007(8) -.005(8) F4 .070(13) .046(10) .044(10) .025(9) .007(8) -.005(8) O5 .025(10) .060(17) .074(14) .001(9) .024(10) -.002(11) O6 .025(10) .060(17) .074(14) .001(9) .024(10) -.002(11) F5 .070(13) .046(10) .044(10) .025(9) .007(8) -.005(8) F6 .070(13) .046(10) .044(10) .025(9) .007(8) -.005(8) 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 Au S . 2.277(2) y Au S 4_556 2.277(2) ? S P1 . 2.023(3) y P1 C11 . 1.821(9) y P1 C21 . 1.799(9) y P1 C31 . 1.802(8) y C11 C16 . 1.358(12) n C11 C12 . 1.378(12) n C12 C13 . 1.364(14) n C13 C14 . 1.370(15) n C14 C15 . 1.359(15) n C15 C16 . 1.379(13) n C21 C26 . 1.361(13) n C21 C22 . 1.388(13) n C22 C23 . 1.355(15) n C23 C24 . 1.34(2) n C24 C25 . 1.37(2) n C25 C26 . 1.376(14) n C31 C36 . 1.364(11) n C31 C32 . 1.393(12) n C32 C33 . 1.399(13) n C33 C34 . 1.346(13) n C34 C35 . 1.367(13) n C35 C36 . 1.392(12) n P2 O2 . 1.52(6) ? P2 O4 . 1.48(4) ? P2 F3 . 1.53(4) ? P2 O5 . 1.59(5) ? P2 F5 . 1.57(4) ? P2 F6 . 1.57(3) ? P2 O4 4_657 1.48(4) ? P2 O2 4_657 1.52(6) ? P2 F3 4_657 1.53(4) ? P2 F5 4_657 1.57(4) ? P2 F6 4_657 1.57(3) ? P2 O5 4_657 1.59(5) ? F1 O2 4_657 1.71(8) ? F2 O1 4_657 .86(7) ? O1 F2 4_657 .86(7) ? O2 F1 4_657 1.71(8) ? F3 O4 4_657 .75(5) ? F4 O4 4_657 1.79(6) ? O3 O3 4_657 1.29(9) ? O4 F3 4_657 .75(5) ? O4 F4 4_657 1.79(6) ? F5 O5 4_657 .94(5) ? F6 F6 4_657 .97(6) ? O5 F5 4_657 .94(5) ?