#------------------------------------------------------------------------------ #$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: file:///home/coder/svn-repositories/cod/cif/4/4060239.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_4060239 _journal_name_full 'Organometallics' _journal_year 2004 _chemical_formula_sum 'C34 H48 Au3 F18 N12 P3' _chemical_formula_weight 1650.65 _symmetry_cell_setting Rhombohedral _space_group_IT_number 167 _symmetry_space_group_name_Hall '-R 3 2"c' _symmetry_space_group_name_H-M 'R -3 c :H' _[local]_cod_cif_authors_sg_H-M 'R -3 c' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y, x-y, z' '-x+y, -x, z' 'y, x, -z+1/2' 'x-y, -y, -z+1/2' '-x, -x+y, -z+1/2' 'x+2/3, y+1/3, z+1/3' '-y+2/3, x-y+1/3, z+1/3' '-x+y+2/3, -x+1/3, z+1/3' 'y+2/3, x+1/3, -z+5/6' 'x-y+2/3, -y+1/3, -z+5/6' '-x+2/3, -x+y+1/3, -z+5/6' 'x+1/3, y+2/3, z+2/3' '-y+1/3, x-y+2/3, z+2/3' '-x+y+1/3, -x+2/3, z+2/3' 'y+1/3, x+2/3, -z+7/6' 'x-y+1/3, -y+2/3, -z+7/6' '-x+1/3, -x+y+2/3, -z+7/6' '-x, -y, -z' 'y, -x+y, -z' 'x-y, x, -z' '-y, -x, z-1/2' '-x+y, y, z-1/2' 'x, x-y, z-1/2' '-x+2/3, -y+1/3, -z+1/3' 'y+2/3, -x+y+1/3, -z+1/3' 'x-y+2/3, x+1/3, -z+1/3' '-y+2/3, -x+1/3, z-1/6' '-x+y+2/3, y+1/3, z-1/6' 'x+2/3, x-y+1/3, z-1/6' '-x+1/3, -y+2/3, -z+2/3' 'y+1/3, -x+y+2/3, -z+2/3' 'x-y+1/3, x+2/3, -z+2/3' '-y+1/3, -x+2/3, z+1/6' '-x+y+1/3, y+2/3, z+1/6' 'x+1/3, x-y+2/3, z+1/6' _cell_length_a 18.3767(14) _cell_length_b 18.3767(14) _cell_length_c 23.425(4) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 120.00 _cell_volume 6850.9(13) _cell_formula_units_Z 6 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description rectangular_plate _exptl_crystal_colour colorless _exptl_crystal_size_max .22 _exptl_crystal_size_mid .10 _exptl_crystal_size_min .04 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 2.401 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 4680 _exptl_absorpt_coefficient_mu 9.836 _exptl_absorpt_correction_type 'Spherical Harmonic Functions;"Blessing Acta Cryst.", A51 (1995) p.33-38' _exptl_absorpt_correction_T_min 0.314357 _exptl_absorpt_correction_T_max 0.491514 _exptl_absorpt_process_details ? _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker P4' _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 14183 _diffrn_reflns_av_R_equivalents 0.0567 _diffrn_reflns_av_sigmaI/netI 0.0318 _diffrn_reflns_limit_h_min -21 _diffrn_reflns_limit_h_max 21 _diffrn_reflns_limit_k_min -21 _diffrn_reflns_limit_k_max 20 _diffrn_reflns_limit_l_min -26 _diffrn_reflns_limit_l_max 26 _diffrn_reflns_theta_min 2.16 _diffrn_reflns_theta_max 23.99 _reflns_number_total 1198 _reflns_number_gt 932 _reflns_threshold_expression >2sigma(I) _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0804P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 1198 _refine_ls_number_parameters 109 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0563 _refine_ls_R_factor_gt 0.0416 _refine_ls_wR_factor_ref 0.1149 _refine_ls_wR_factor_gt 0.1078 _refine_ls_goodness_of_fit_ref 1.038 _refine_ls_restrained_S_all 1.038 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 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_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Au1 Au 0.49259(3) 0.15926(3) 0.5833 0.0353(3) Uani 1 2 d S . . N1 N 0.5864(6) 0.1748(5) 0.4720(3) 0.039(2) Uani 1 1 d . . . N2 N 0.4651(6) 0.0634(6) 0.4736(4) 0.044(2) Uani 1 1 d . . . C1 C 0.6667 0.3333 0.4007(7) 0.043(5) Uani 1 3 d S . . H1A H 0.7097 0.3227 0.3871 0.064 Uiso 0.33 1 calc PR . . H1B H 0.6773 0.3870 0.3871 0.064 Uiso 0.33 1 calc PR . . H1C H 0.6130 0.2903 0.3871 0.064 Uiso 0.33 1 calc PR . . C2 C 0.6667 0.3333 0.4662(6) 0.035(4) Uani 1 3 d S . . C3 C 0.6615(7) 0.2534(7) 0.4889(4) 0.039(3) Uani 1 1 d . . . H3A H 0.7107 0.2516 0.4760 0.046 Uiso 1 1 calc R . . H3B H 0.6637 0.2562 0.5303 0.046 Uiso 1 1 calc R . . C4 C 0.5173(7) 0.1301(6) 0.5046(4) 0.035(2) Uani 1 1 d . . . C5 C 0.5775(8) 0.1342(7) 0.4197(4) 0.042(3) Uani 1 1 d . . . H5 H 0.6161 0.1523 0.3900 0.051 Uiso 1 1 calc R . . C7 C 0.3819(7) -0.0002(8) 0.4914(5) 0.051(3) Uani 1 1 d . . . H7A H 0.3791 -0.0021 0.5323 0.077 Uiso 1 1 calc R . . H7B H 0.3702 -0.0539 0.4770 0.077 Uiso 1 1 calc R . . H7C H 0.3413 0.0132 0.4766 0.077 Uiso 1 1 calc R . . C6 C 0.5019(8) 0.0640(8) 0.4212(5) 0.052(3) Uani 1 1 d . . . H6 H 0.4785 0.0233 0.3927 0.062 Uiso 1 1 calc R . . P1 P 0.1794(3) 0.8461(3) 0.5833 0.0446(11) Uani 1 2 d S . . F1 F 0.2108(6) 0.9357(5) 0.5560(4) 0.083(3) Uani 1 1 d . . . F2 F 0.2058(6) 0.8200(5) 0.5268(3) 0.084(3) Uani 1 1 d . . . F3 F 0.0922(6) 0.8195(9) 0.5572(4) 0.119(4) Uani 1 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_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Au1 0.0421(4) 0.0421(4) 0.0193(4) 0.00107(12) -0.00107(12) 0.0193(3) N1 0.047(6) 0.043(5) 0.027(4) -0.008(4) -0.004(4) 0.023(5) N2 0.050(6) 0.048(6) 0.028(5) -0.003(4) 0.002(4) 0.022(5) C1 0.056(7) 0.056(7) 0.015(8) 0.000 0.000 0.028(4) C2 0.046(7) 0.046(7) 0.014(8) 0.000 0.000 0.023(3) C3 0.047(7) 0.042(7) 0.025(5) -0.003(5) -0.003(5) 0.021(6) C4 0.046(7) 0.033(6) 0.024(5) -0.004(4) -0.013(5) 0.019(5) C5 0.062(8) 0.039(7) 0.027(5) 0.000(5) 0.005(5) 0.025(6) C7 0.052(8) 0.056(7) 0.037(7) -0.004(6) -0.002(6) 0.021(7) C6 0.073(10) 0.061(8) 0.032(6) -0.014(6) -0.007(6) 0.042(8) P1 0.051(2) 0.051(2) 0.032(2) 0.0021(9) -0.0021(9) 0.025(2) F1 0.129(8) 0.066(5) 0.057(5) 0.003(4) 0.006(5) 0.052(5) F2 0.150(8) 0.087(6) 0.033(4) -0.012(4) 0.003(5) 0.073(6) F3 0.059(6) 0.201(12) 0.069(6) 0.014(7) -0.010(5) 0.043(7) _cod_database_code 4060239