#------------------------------------------------------------------------------ #$Date: 2012-02-28 13:14:52 +0100 (Tue, 28 Feb 2012) $ #$Revision: 35911 $ #$URL: svn://www.crystallography.net/cod/cif/8/10/15/8101564.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_8101564 _journal_name_full 'Zeitschrift fur Kristallographie - NCS' _journal_year 1999 _publ_section_title ; X-Ray Crystal structure of [\m-dpppAu~2~(pzH)~2~]^2+^ . 2ClO~4~^-^. ; _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _[local]_cod_cif_authors_sg_H-M 'C 2/c' loop_ _publ_author_name 'Bachechi, Fiorella' 'Burini, Alfredo' 'Galassi, Rossana' 'Pietroni, Bianca Rosa' 'Tesei, Dania' _chemical_formula_moiety '[C37 H42 N4 P2 Au2]^2+^ [Cl2 O8]^-^' _chemical_formula_structural '[\m-dppp Au2 (pzH)2] (Cl O4)2' _chemical_formula_sum 'C37 H42 Au2 Cl8 N4 O8 P2' _chemical_formula_weight 1197.6 _symmetry_cell_setting monoclinic loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' '-x, y, -z+1/2' 'x, -y, z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, -y+1/2, -z' '-x+1/2, y+1/2, -z+1/2' 'x+1/2, -y+1/2, z+1/2' _cell_length_a 22.598(3) _cell_length_b 11.626(1) _cell_length_c 18.539(2) _cell_angle_alpha 90.00 _cell_angle_beta 116.37(1) _cell_angle_gamma 90.00 _cell_volume 4364(1) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.823 _diffrn_ambient_temperature 293(2) _refine_ls_R_factor_obs 0.0608 _refine_ls_wR_factor_obs 0.0772 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_thermal_displace_type _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_group Au1 Au 0.97818(4) 0.20511(7) 0.05825(5) 6.99(4) Uani 1 d . . P1 P 0.9154(2) 0.0821(4) 0.0864(3) 6.3(2) Uani 1 d . . N1 N 1.0335(8) 0.323(1) 0.032(1) 6.9(8) Uani 1 d . . N2 N 1.0264(9) 0.338(2) -0.044(1) 8.0(9) Uani 1 d . . C3 C 1.065(2) 0.423(2) -0.050(2) 11(1) Uani 1 d . . C4 C 1.100(1) 0.454(2) 0.034(2) 12(2) Uani 1 d . . C5 C 1.082(1) 0.394(2) 0.081(2) 11(2) Uani 1 d . . C6 C 1.062(2) 0.460(2) -0.126(2) 11(2) Uani 1 d . . C7 C 1.103(1) 0.398(2) 0.169(2) 8(1) Uani 1 d . . C11 C 0.854(1) 0.156(2) 0.104(1) 6.5(8) Uani 1 d . . C12 C 0.818(1) 0.101(2) 0.139(1) 7(1) Uani 1 d . . C13 C 0.771(1) 0.152(3) 0.151(1) 9(1) Uani 1 d . . C14 C 0.759(1) 0.267(2) 0.132(2) 9(1) Uani 1 d . . C15 C 0.793(1) 0.328(2) 0.100(2) 9(1) Uani 1 d . . C16 C 0.841(1) 0.269(2) 0.084(1) 8(1) Uani 1 d . . C17 C 0.871(1) -0.026(2) 0.008(1) 7(1) Uani 1 d . . C18 C 0.873(1) -0.006(2) -0.065(1) 9(1) Uani 1 d . . C19 C 0.842(2) -0.074(3) -0.131(2) 9(1) Uani 1 d . . C20 C 0.806(1) -0.162(3) -0.118(2) 11(1) Uani 1 d . . C21 C 0.805(1) -0.185(3) -0.048(2) 8(1) Uani 1 d . . C22 C 0.839(1) -0.115(2) 0.015(2) 7(1) Uani 1 d . . C23 C 0.9622(9) -0.001(1) 0.176(1) 7.3(8) Uani 1 d . . C24 C 1.0000 0.072(2) 0.25 0.070(6) Uiso 0.5 d . . Cl1 Cl 0.6210(3) 0.2602(7) 0.2261(4) 9.8(3) Uani 1 d . . O1 O 0.643(2) 0.183(3) 0.191(2) 0.13(1) Uiso 1 d . . O2 O 0.666(1) 0.348(2) 0.255(2) 0.101(8) Uiso 1 d . . O3 O 0.567(2) 0.314(3) 0.158(2) 0.10(1) Uiso 1 d . . O4 O 0.612(2) 0.210(4) 0.291(3) 0.15(1) Uiso 1 d . . 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 Au1 0.0854(6) 0.0808(6) 0.0757(5) 0.0034(5) 0.0144(4) 0.0099(5) P1 0.076(3) 0.076(3) 0.053(3) 0.008(2) -0.002(2) -0.008(2) N1 0.09(1) 0.07(1) 0.09(1) -0.005(8) 0.03(1) -0.006(9) N2 0.10(1) 0.09(1) 0.09(1) -0.01(1) 0.03(1) -0.01(1) C3 0.16(3) 0.10(2) 0.11(2) -0.01(2) 0.02(2) -0.02(2) C4 0.14(2) 0.06(1) 0.20(3) -0.04(1) 0.03(2) -0.02(2) C5 0.13(2) 0.05(1) 0.23(4) -0.02(1) 0.08(2) -0.04(2) C6 0.20(4) 0.11(2) 0.09(2) -0.05(2) 0.07(2) -0.02(2) C7 0.12(2) 0.08(2) 0.06(2) -0.02(2) 0.01(2) -0.02(1) C11 0.07(1) 0.08(1) 0.06(1) -0.00(1) -0.00(1) -0.01(1) C12 0.09(2) 0.08(1) 0.08(1) 0.04(1) 0.01(1) 0.01(1) C13 0.09(2) 0.15(2) 0.09(2) -0.00(2) 0.02(1) 0.03(2) C14 0.09(2) 0.12(2) 0.12(2) 0.03(2) 0.03(1) 0.03(2) C15 0.13(2) 0.07(1) 0.12(2) 0.03(1) 0.02(2) -0.01(1) C16 0.09(2) 0.09(2) 0.12(2) 0.03(1) 0.04(1) 0.03(1) C17 0.08(1) 0.11(2) 0.05(1) 0.02(1) 0.00(1) -0.04(1) C18 0.12(2) 0.09(2) 0.10(2) 0.02(1) 0.01(1) -0.03(1) C19 0.12(2) 0.10(2) 0.06(2) -0.01(2) -0.01(2) -0.04(2) C20 0.08(2) 0.14(2) 0.12(2) 0.02(1) -0.03(1) -0.08(2) C21 0.09(2) 0.10(2) 0.10(2) -0.06(2) 0.04(2) -0.06(2) C22 0.08(2) 0.09(2) 0.10(2) -0.06(2) 0.05(2) -0.04(2) C23 0.09(1) 0.05(1) 0.07(1) 0.02(1) -0.02(1) -0.01(1) Cl1 0.082(4) 0.191(6) 0.090(4) 0.012(4) 0.029(3) -0.006(4) 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 Au1' 5.502(2) . ? Au1 P1 2.233(5) . ? Au1 N1 2.05(2) . ? P1 C11 1.79(2) . ? P1 C17 1.84(2) . ? P1 C23 1.80(2) . ? N1 N2 1.36(2) . ? N1 C5 1.34(3) . ? N2 C3 1.35(3) . ? C3 C4 1.45(4) . ? C3 C6 1.45(4) . ? C4 C5 1.31(4) . ? C5 C7 1.48(4) . ? C11 C12 1.38(3) . ? C11 C16 1.37(2) . ? C12 C13 1.32(3) . ? C13 C14 1.38(3) . ? C14 C15 1.36(3) . ? C15 C16 1.41(3) . ? C17 C18 1.38(3) . ? C17 C22 1.30(3) . ? C18 C19 1.37(3) . ? C19 C20 1.39(4) . ? C20 C21 1.34(4) . ? C21 C22 1.36(3) . ? C23 C24 1.52(2) . ? CL1 O1 1.33(3) . ? CL1 O2 1.37(3) . ? CL1 O3 1.46(4) . ? CL1 O4 1.44(4) . ? _cod_database_code 8101564