#------------------------------------------------------------------------------ #$Date: 2009-11-16 01:43:51 +0000 (Mon, 16 Nov 2009) $ #$Revision: 853 $ #$URL: svn://www.crystallography.net/cod/cif/8/8101110.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_8101110 _journal_name_full 'Zeitschrift fur Kristallographie - NCS' _journal_year 2001 _publ_section_title ; Bromotri(phenyl)phosphinesulphidegold(I): [(phenyl)~3~PSAuBr] ; _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _[local]_cod_cif_authors_sg_H-M 'P 21/n' loop_ _publ_author_name 'Hussain, M. Sakhawat' 'Isab, A.A.' 'Saeed, Ahmad' 'Al-Arfaj, A. R.' _chemical_name_common [(phenyl)~3~PS-AuBr] _chemical_formula_moiety [(phenyl)~3~PS=AuBr] _chemical_formula_structural '[(phenyl)3 PS=AuBr]' _chemical_formula_sum 'C18 H15 Au Br P S' _chemical_formula_weight 571.21 _symmetry_cell_setting monoclinic 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' _cell_length_a 12.420(5) _cell_length_b 9.469(4) _cell_length_c 15.080(7) _cell_angle_alpha 90.00 _cell_angle_beta 95.57(4) _cell_angle_gamma 90.00 _cell_volume 1765.1(13) _cell_formula_units_Z 4 _cell_measurement_temperature 302(2) _exptl_crystal_density_diffrn 2.149 _diffrn_ambient_temperature 302(2) loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Au1 Au 0.17396(8) 0.06579(11) 0.06423(6) 0.0546(4) Uani 1 d . . . Br1 Br 0.2406(2) 0.0645(4) 0.21755(16) 0.0730(8) Uani 1 d . . . P1 P 0.1683(4) 0.2161(6) -0.1432(4) 0.0401(13) Uani 1 d . . . S1 S 0.1049(5) 0.0511(7) -0.0816(4) 0.0545(15) Uani 1 d . . . C1 C 0.3109(15) 0.202(2) -0.1458(11) 0.036(5) Uani 1 d . . . C2 C 0.3693(17) 0.317(2) -0.1807(14) 0.042(5) Uani 1 d . . . H2A H 0.3329 0.3989 -0.1999 0.051 Uiso 1 calc R . . C3 C 0.4781(19) 0.306(3) -0.1859(17) 0.061(7) Uani 1 d . . . H3A H 0.5147 0.3800 -0.2106 0.073 Uiso 1 calc R . . C4 C 0.5344(18) 0.188(3) -0.1552(17) 0.062(7) Uani 1 d . . . H4A H 0.6088 0.1826 -0.1577 0.075 Uiso 1 calc R . . C5 C 0.4806(19) 0.078(3) -0.1212(16) 0.063(7) Uani 1 d . . . H5A H 0.5185 -0.0020 -0.1004 0.076 Uiso 1 calc R . . C6 C 0.3715(17) 0.085(2) -0.1174(12) 0.039(5) Uani 1 d . . . H6A H 0.3363 0.0082 -0.0950 0.047 Uiso 1 calc R . . C7 C 0.1431(15) 0.386(2) -0.0990(12) 0.038(5) Uani 1 d . . . C8 C 0.1924(16) 0.423(3) -0.0144(14) 0.048(5) Uani 1 d . . . H8A H 0.2395 0.3590 0.0159 0.058 Uiso 1 calc R . . C9 C 0.1736(18) 0.551(2) 0.0255(16) 0.054(6) Uani 1 d . . . H9A H 0.2074 0.5723 0.0815 0.064 Uiso 1 calc R . . C10 C 0.101(2) 0.648(3) -0.0208(18) 0.061(7) Uani 1 d . . . H10A H 0.0877 0.7355 0.0040 0.074 Uiso 1 calc R . . C11 C 0.054(2) 0.612(2) -0.1000(18) 0.059(7) Uani 1 d . . . H11A H 0.0058 0.6750 -0.1292 0.071 Uiso 1 calc R . . C12 C 0.0737(18) 0.482(2) -0.1435(14) 0.049(6) Uani 1 d . . . H12A H 0.0405 0.4618 -0.2001 0.058 Uiso 1 calc R . . C13 C 0.1036(18) 0.205(2) -0.2578(13) 0.042(5) Uani 1 d . . . C14 C 0.1619(18) 0.212(2) -0.3287(14) 0.049(6) Uani 1 d . . . H14A H 0.2363 0.2263 -0.3215 0.059 Uiso 1 calc R . . C15 C 0.106(2) 0.197(3) -0.4138(16) 0.070(7) Uani 1 d . . . H15A H 0.1457 0.1990 -0.4632 0.084 Uiso 1 calc R . . C16 C -0.004(2) 0.178(2) -0.4272(15) 0.054(6) Uani 1 d . . . H16A H -0.0387 0.1647 -0.4840 0.065 Uiso 1 calc R . . C17 C -0.061(2) 0.181(3) -0.3536(17) 0.070(8) Uani 1 d . . . H17A H -0.1359 0.1766 -0.3606 0.084 Uiso 1 calc R . . C18 C -0.0072(18) 0.190(3) -0.2691(15) 0.055(6) Uani 1 d . . . H18A H -0.0463 0.1868 -0.2195 0.066 Uiso 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Au1 0.0576(6) 0.0546(6) 0.0519(6) 0.0102(5) 0.0078(4) -0.0018(6) Br1 0.0674(16) 0.100(2) 0.0515(14) 0.0086(16) 0.0050(12) -0.0051(18) P1 0.044(3) 0.037(3) 0.039(3) -0.003(2) 0.002(2) 0.000(3) S1 0.062(4) 0.055(4) 0.047(3) 0.007(3) 0.002(3) -0.015(3) C1 0.043(12) 0.047(13) 0.018(9) 0.002(9) -0.009(8) 0.007(10) C2 0.051(14) 0.020(11) 0.056(13) -0.009(10) 0.012(10) -0.001(10) C3 0.048(14) 0.052(16) 0.081(18) -0.006(14) 0.002(12) -0.013(13) C4 0.027(12) 0.09(2) 0.075(17) -0.023(16) 0.001(11) 0.000(14) C5 0.048(14) 0.079(19) 0.060(15) -0.011(15) -0.013(11) 0.000(16) C6 0.059(13) 0.036(12) 0.026(10) -0.004(9) 0.024(9) -0.003(11) C7 0.034(11) 0.044(13) 0.033(11) 0.002(9) -0.002(9) 0.000(9) C8 0.040(12) 0.046(14) 0.059(14) 0.006(12) 0.006(10) 0.004(11) C9 0.052(13) 0.043(14) 0.065(14) -0.031(13) 0.003(11) -0.015(12) C10 0.077(18) 0.032(14) 0.079(18) -0.014(13) 0.031(15) -0.007(13) C11 0.061(16) 0.039(14) 0.078(18) 0.001(13) 0.010(14) -0.006(12) C12 0.057(14) 0.059(16) 0.032(11) -0.010(10) 0.019(10) 0.010(12) C13 0.061(14) 0.030(11) 0.035(11) -0.012(9) 0.007(10) 0.017(11) C14 0.044(13) 0.049(15) 0.055(14) -0.002(12) 0.013(11) -0.008(11) C15 0.08(2) 0.076(19) 0.052(16) 0.018(14) 0.013(14) 0.012(17) C16 0.088(19) 0.036(13) 0.038(13) 0.002(10) 0.009(12) 0.023(13) C17 0.062(17) 0.08(2) 0.062(17) -0.012(15) -0.035(14) 0.008(15) C18 0.054(14) 0.061(16) 0.052(14) 0.025(12) 0.008(11) 0.001(13) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Au1 S1 2.285(6) . yes Au1 Br1 2.379(3) . yes P1 C7 1.78(2) . yes P1 C1 1.78(2) . yes P1 C13 1.84(2) . yes P1 S1 2.017(8) . yes C1 C6 1.39(3) . ? C1 C2 1.43(3) . ? C2 C3 1.36(3) . ? C3 C4 1.38(3) . ? C4 C5 1.36(4) . ? C5 C6 1.36(3) . ? C7 C12 1.38(3) . ? C7 C8 1.41(3) . ? C8 C9 1.38(3) . ? C9 C10 1.42(3) . ? C10 C11 1.32(3) . ? C11 C12 1.43(3) . ? C13 C14 1.35(3) . ? C13 C18 1.38(3) . ? C14 C15 1.40(3) . ? C15 C16 1.38(3) . ? C16 C17 1.37(3) . ? C17 C18 1.38(3) . ?