#------------------------------------------------------------------------------ #$Date: 2009-11-16 01:43:51 +0000 (Mon, 16 Nov 2009) $ #$Revision: 853 $ #$URL: svn://www.crystallography.net/cod/cif/1/1100830.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_1100830 _chemical_formula_sum 'C28 H26 Au Cl2 P' _chemical_formula_weight 661.32 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _[local]_cod_cif_authors_sg_H-M P2(1)/c loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'P' 'P' 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Au' 'Au' -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Cl' 'Cl' 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 13.1163(2) _cell_length_b 16.2269(3) _cell_length_c 14.1022(3) _cell_angle_alpha 90.00 _cell_angle_beta 117.6930(10) _cell_angle_gamma 90.00 _cell_volume 2657.65(9) _cell_formula_units_Z 4 _cell_measurement_temperature 143(2) _cell_measurement_reflns_used 67806 _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description plate _exptl_crystal_colour colourless _exptl_crystal_size_max 0.40 _exptl_crystal_size_mid 0.30 _exptl_crystal_size_min 0.10 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.653 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1288 _exptl_absorpt_coefficient_mu 5.810 _exptl_absorpt_correction_type refdelf _exptl_absorpt_correction_T_min 0.4440 _exptl_absorpt_correction_T_max 0.8160 _exptl_absorpt_process_details ; (See: Walker, N. & Stuart, D. (1983) Acta Cryst. A39, 158-166) ; _diffrn_ambient_temperature 143(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 'NONIUS DIP 2020' _diffrn_measurement_method phi-rotation _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 67806 _diffrn_reflns_av_R_equivalents 0.084 _diffrn_reflns_av_sigmaI/netI 0.0373 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_k_min -19 _diffrn_reflns_limit_k_max 19 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_limit_l_max 16 _diffrn_reflns_theta_min 2.51 _diffrn_reflns_theta_max 25.39 _reflns_number_total 4834 _reflns_number_gt 4444 _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^)+(0.0532P)^2^+4.6670P] 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 riding _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 4834 _refine_ls_number_parameters 292 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0407 _refine_ls_R_factor_gt 0.0371 _refine_ls_wR_factor_ref 0.0961 _refine_ls_wR_factor_gt 0.0937 _refine_ls_goodness_of_fit_ref 1.124 _refine_ls_restrained_S_all 1.124 _refine_ls_shift/su_max 0.002 _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 C33 C 0.7871(4) 0.5388(3) 0.2908(4) 0.0278(11) Uani 1 1 d . . . C32 C 0.6994(4) 0.4948(3) 0.2004(4) 0.0272(11) Uani 1 1 d . . . C34 C 0.7595(6) 0.5802(4) 0.3623(5) 0.0426(14) Uani 1 1 d . . . H34 H 0.6818 0.5824 0.3497 0.051 Uiso 1 1 calc R . . C31 C 0.6301(5) 0.4542(3) 0.1280(4) 0.0316(12) Uani 1 1 d . . . C35 C 0.8454(8) 0.6183(4) 0.4520(6) 0.055(2) Uani 1 1 d . . . H35 H 0.8267 0.6461 0.5012 0.067 Uiso 1 1 calc R . . C36 C 0.9592(8) 0.6157(4) 0.4697(6) 0.057(2) Uani 1 1 d . . . H36 H 1.0181 0.6413 0.5314 0.069 Uiso 1 1 calc R . . C38 C 0.9007(5) 0.5377(4) 0.3102(5) 0.0413(14) Uani 1 1 d . . . H38 H 0.9204 0.5097 0.2618 0.050 Uiso 1 1 calc R . . C41 C 0.2514(5) 0.4110(4) 0.0099(5) 0.0399(13) Uani 1 1 d . . . H41A H 0.2039 0.4070 0.0467 0.060 Uiso 1 1 calc R . . H41B H 0.2217 0.3732 -0.0512 0.060 Uiso 1 1 calc R . . H41C H 0.2487 0.4676 -0.0155 0.060 Uiso 1 1 calc R . . C42 C 0.3957(5) 0.2834(4) 0.1553(5) 0.0393(13) Uani 1 1 d . . . H42A H 0.4744 0.2673 0.2063 0.059 Uiso 1 1 calc R . . H42B H 0.3637 0.2432 0.0968 0.059 Uiso 1 1 calc R . . H42C H 0.3479 0.2852 0.1918 0.059 Uiso 1 1 calc R . . C37 C 0.9861(6) 0.5767(4) 0.3990(6) 0.0569(19) Uani 1 1 d . . . H37 H 1.0635 0.5761 0.4104 0.068 Uiso 1 1 calc R . . C43 C 0.4405(5) 0.4559(4) 0.2105(5) 0.0377(13) Uani 1 1 d . . . H43A H 0.3880 0.4513 0.2420 0.057 Uiso 1 1 calc R . . H43B H 0.4374 0.5121 0.1839 0.057 Uiso 1 1 calc R . . H43C H 0.5192 0.4435 0.2652 0.057 Uiso 1 1 calc R . . Cl1 Cl 0.68889(13) 0.41723(10) 0.48934(13) 0.0464(4) Uani 1 1 d . . . Cl2 Cl 0.54787(16) 0.40403(11) 0.59865(14) 0.0531(4) Uani 1 1 d . . . C1 C 0.6222(6) 0.3504(4) 0.5416(6) 0.0508(16) Uani 1 1 d . . . H1A H 0.6815 0.3148 0.5968 0.061 Uiso 1 1 calc R . . H1B H 0.5676 0.3143 0.4836 0.061 Uiso 1 1 calc R . . Au1 Au 0.516441(15) 0.376592(11) 0.020292(14) 0.02341(10) Uani 1 1 d . . . P1 P 0.39795(13) 0.38413(8) 0.10140(12) 0.0270(3) Uani 1 1 d . . . C11 C 0.6201(5) 0.3555(3) -0.0479(4) 0.0285(11) Uani 1 1 d . . . C21 C 0.4006(5) 0.2954(3) -0.0783(4) 0.0288(11) Uani 1 1 d . . . C13 C 0.7573(4) 0.3152(3) -0.1301(4) 0.0282(11) Uani 1 1 d . . . C18 C 0.8429(5) 0.3684(3) -0.1230(5) 0.0324(12) Uani 1 1 d . . . H28 H 0.8516 0.4201 -0.0884 0.039 Uiso 1 1 calc R . . C27 C 0.0544(5) 0.1658(4) -0.3495(5) 0.0381(13) Uani 1 1 d . . . H15 H -0.0099 0.1864 -0.4115 0.046 Uiso 1 1 calc R . . C12 C 0.6819(5) 0.3364(3) -0.0852(4) 0.0314(11) Uani 1 1 d . . . C22 C 0.3268(4) 0.2455(3) -0.1287(4) 0.0254(10) Uani 1 1 d . . . C17 C 0.9160(5) 0.3481(4) -0.1650(5) 0.0374(13) Uani 1 1 d . . . H27 H 0.9744 0.3855 -0.1590 0.045 Uiso 1 1 calc R . . C16 C 0.9040(5) 0.2724(4) -0.2164(5) 0.0396(14) Uani 1 1 d . . . H26 H 0.9546 0.2579 -0.2447 0.047 Uiso 1 1 calc R . . C14 C 0.7459(4) 0.2392(3) -0.1820(4) 0.0319(11) Uani 1 1 d . . . H24 H 0.6883 0.2014 -0.1871 0.038 Uiso 1 1 calc R . . C15 C 0.8182(5) 0.2189(4) -0.2258(5) 0.0377(13) Uani 1 1 d . . . H25 H 0.8084 0.1680 -0.2623 0.045 Uiso 1 1 calc R . . C26 C 0.0608(5) 0.0826(4) -0.3241(5) 0.0405(14) Uani 1 1 d . . . H16 H 0.0012 0.0460 -0.3686 0.049 Uiso 1 1 calc R . . C23 C 0.2367(4) 0.1896(3) -0.1936(4) 0.0258(10) Uani 1 1 d . . . C24 C 0.2431(5) 0.1059(4) -0.1680(4) 0.0350(12) Uani 1 1 d . . . H18 H 0.3074 0.0851 -0.1062 0.042 Uiso 1 1 calc R . . C28 C 0.1415(4) 0.2184(3) -0.2848(4) 0.0297(11) Uani 1 1 d . . . H14 H 0.1365 0.2752 -0.3025 0.036 Uiso 1 1 calc R . . C25 C 0.1548(6) 0.0537(4) -0.2334(5) 0.0437(15) Uani 1 1 d . . . H17 H 0.1589 -0.0031 -0.2156 0.052 Uiso 1 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 C33 0.027(3) 0.026(3) 0.028(3) 0.002(2) 0.011(2) -0.001(2) C32 0.021(2) 0.027(3) 0.034(3) -0.001(2) 0.012(2) -0.003(2) C34 0.050(4) 0.042(3) 0.043(3) -0.004(3) 0.028(3) -0.010(3) C31 0.026(3) 0.038(3) 0.038(3) 0.001(2) 0.020(2) 0.002(2) C35 0.089(6) 0.046(4) 0.032(3) -0.007(3) 0.028(4) -0.015(3) C36 0.061(5) 0.045(4) 0.034(4) 0.002(3) -0.005(3) -0.012(3) C38 0.031(3) 0.032(3) 0.054(4) -0.005(3) 0.013(3) 0.002(2) C41 0.029(3) 0.054(4) 0.042(3) -0.003(3) 0.021(3) 0.001(3) C42 0.043(3) 0.045(3) 0.041(3) 0.003(3) 0.028(3) -0.003(3) C37 0.027(3) 0.045(4) 0.069(5) 0.002(3) -0.003(3) 0.001(3) C43 0.040(3) 0.046(3) 0.037(3) -0.012(3) 0.026(3) -0.002(3) Cl1 0.0384(8) 0.0547(9) 0.0461(8) -0.0046(7) 0.0196(7) -0.0063(7) Cl2 0.0578(10) 0.0575(10) 0.0531(9) -0.0127(8) 0.0335(8) -0.0082(8) C1 0.044(4) 0.041(3) 0.069(4) 0.004(3) 0.028(3) 0.005(3) Au1 0.02207(14) 0.02626(14) 0.02561(15) -0.00191(7) 0.01419(11) -0.00243(7) P1 0.0264(7) 0.0320(7) 0.0279(7) -0.0030(5) 0.0170(6) -0.0025(5) C11 0.030(3) 0.025(3) 0.038(3) -0.002(2) 0.023(3) -0.001(2) C21 0.033(3) 0.035(3) 0.027(3) 0.002(2) 0.021(2) 0.005(2) C13 0.025(3) 0.037(3) 0.024(2) 0.005(2) 0.013(2) 0.004(2) C18 0.031(3) 0.032(3) 0.036(3) 0.002(2) 0.018(3) 0.003(2) C27 0.029(3) 0.049(4) 0.034(3) -0.005(3) 0.013(2) -0.001(3) C12 0.032(3) 0.034(3) 0.031(3) 0.003(2) 0.017(2) -0.002(2) C22 0.026(3) 0.026(2) 0.027(2) -0.003(2) 0.015(2) -0.005(2) C17 0.032(3) 0.045(3) 0.042(3) 0.011(3) 0.023(3) 0.003(3) C16 0.035(3) 0.050(4) 0.046(3) 0.007(3) 0.029(3) 0.010(3) C14 0.025(3) 0.033(3) 0.036(3) 0.003(2) 0.013(2) 0.003(2) C15 0.043(3) 0.037(3) 0.039(3) 0.001(2) 0.024(3) 0.011(3) C26 0.038(3) 0.041(3) 0.040(3) -0.008(3) 0.016(3) -0.012(3) C23 0.024(3) 0.032(3) 0.027(2) -0.004(2) 0.016(2) -0.003(2) C24 0.037(3) 0.038(3) 0.026(3) -0.001(2) 0.012(2) -0.005(2) C28 0.030(3) 0.029(3) 0.030(3) -0.001(2) 0.015(2) 0.004(2) C25 0.057(4) 0.032(3) 0.040(3) -0.004(2) 0.021(3) -0.011(3)