#------------------------------------------------------------------------------ #$Date: 2008-01-26 19:25:03 +0200 (Sat, 26 Jan 2008) $ #$Revision: 20 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/1100709.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_1100709 _chemical_name_common [Pt(bpy)~2~][Au(CN)~2~]~2~ _chemical_formula_moiety 'C20 H16 N4 Pt, 2(C2 Au N2)' _chemical_formula_sum 'C24 H16 Au2 N8 Pt' _chemical_formula_weight 1005.47 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' 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'N' 'N' 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Pt' 'Pt' -1.7033 8.3905 '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' _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 7.0515(13) _cell_length_b 9.2481(14) _cell_length_c 9.2728(18) _cell_angle_alpha 75.077(2) _cell_angle_beta 77.247(5) _cell_angle_gamma 79.743(6) _cell_volume 565.16(17) _cell_formula_units_Z 1 _cell_measurement_temperature 90(2) _cell_measurement_reflns_used 914 _cell_measurement_theta_min 2.87 _cell_measurement_theta_max 30.5 _exptl_crystal_description plate _exptl_crystal_colour yellow _exptl_crystal_size_max 0.22 _exptl_crystal_size_mid 0.17 _exptl_crystal_size_min 0.02 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 2.954 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 452 _exptl_absorpt_coefficient_mu 19.152 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.04045 _exptl_absorpt_correction_T_max 0.72644 _exptl_absorpt_process_details 'TWINABS (Sheldrick, 2002)' _diffrn_ambient_temperature 90(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 SMART 1000' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 8.3 _diffrn_standards_number 0 _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 8943 _diffrn_reflns_av_R_equivalents 0.0373 _diffrn_reflns_av_sigmaI/netI 0.0255 _diffrn_reflns_limit_h_min -8 _diffrn_reflns_limit_h_max 8 _diffrn_reflns_limit_k_min -10 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_l_min -11 _diffrn_reflns_limit_l_max 11 _diffrn_reflns_theta_min 2.31 _diffrn_reflns_theta_max 25.33 _reflns_number_total 2401 _reflns_number_gt 2225 _reflns_threshold_expression I>2\s(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^)+(0.0720P)^2^] 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 constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 2401 _refine_ls_number_parameters 151 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0387 _refine_ls_R_factor_gt 0.0354 _refine_ls_wR_factor_ref 0.0921 _refine_ls_wR_factor_gt 0.0903 _refine_ls_goodness_of_fit_ref 1.047 _refine_ls_restrained_S_all 1.047 _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 Pt1 Pt 0.5000 0.5000 0.5000 0.00839(15) Uani 1 2 d S . . C1 C 0.7496(13) 0.2181(11) 0.4223(11) 0.014(2) Uani 1 1 d . . . H1 H 0.7385 0.1767 0.5283 0.017 Uiso 1 1 calc R . . C2 C 0.8418(14) 0.1273(12) 0.3226(11) 0.017(2) Uani 1 1 d . . . H2 H 0.8949 0.0260 0.3597 0.020 Uiso 1 1 calc R . . C3 C 0.8551(14) 0.1864(11) 0.1688(10) 0.014(2) Uani 1 1 d . . . H3 H 0.9082 0.1245 0.0985 0.017 Uiso 1 1 calc R . . C4 C 0.7897(14) 0.3383(12) 0.1185(11) 0.017(2) Uani 1 1 d . . . H4 H 0.8043 0.3819 0.0126 0.021 Uiso 1 1 calc R . . C5 C 0.7031(12) 0.4265(11) 0.2218(10) 0.0113(19) Uani 1 1 d . . . C6 C 0.6577(14) 0.5892(11) 0.1849(11) 0.015(2) Uiso 1 1 d . . . C7 C 0.6994(13) 0.6803(11) 0.0415(11) 0.014(2) Uani 1 1 d . . . H7 H 0.7416 0.6366 -0.0442 0.017 Uiso 1 1 calc R . . C8 C 0.6802(14) 0.8316(12) 0.0230(11) 0.016(2) Uani 1 1 d . . . H8 H 0.7018 0.8946 -0.0763 0.020 Uiso 1 1 calc R . . C9 C 0.6300(13) 0.8942(12) 0.1467(11) 0.015(2) Uani 1 1 d . . . H9 H 0.6241 1.0000 0.1344 0.018 Uiso 1 1 calc R . . C10 C 0.5880(13) 0.8024(11) 0.2893(11) 0.014(2) Uani 1 1 d . . . H10 H 0.5528 0.8451 0.3759 0.017 Uiso 1 1 calc R . . N1 N 0.6761(11) 0.3612(9) 0.3746(8) 0.0111(16) Uani 1 1 d . . . N2 N 0.5964(10) 0.6533(9) 0.3068(8) 0.0101(16) Uiso 1 1 d . . . Au1 Au 0.83233(5) 0.52210(4) 0.67213(4) 0.01418(15) Uani 1 1 d . . . C11 C 0.7529(14) 0.7438(11) 0.6381(11) 0.014(2) Uani 1 1 d . . . C12 C 0.8878(14) 0.2998(11) 0.7375(12) 0.015(2) Uani 1 1 d . . . N3 N 0.6915(13) 0.8679(11) 0.6293(10) 0.024(2) Uani 1 1 d . . . N4 N 0.9038(14) 0.1722(11) 0.7858(10) 0.026(2) 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 Pt1 0.0081(2) 0.0110(3) 0.0064(2) -0.0037(2) 0.00022(18) -0.0015(2) C1 0.012(5) 0.013(5) 0.016(5) -0.002(4) 0.001(4) -0.005(4) C2 0.016(5) 0.018(5) 0.021(5) -0.016(4) -0.005(4) 0.002(4) C3 0.019(5) 0.012(5) 0.014(5) -0.010(4) 0.006(4) -0.008(4) C4 0.014(5) 0.029(6) 0.014(5) -0.009(4) -0.003(4) -0.008(4) C5 0.004(4) 0.012(5) 0.018(5) -0.002(4) -0.005(4) 0.000(4) C7 0.010(5) 0.020(6) 0.012(5) -0.006(4) -0.001(4) 0.001(4) C8 0.013(5) 0.016(5) 0.017(5) 0.002(4) -0.003(4) -0.001(4) C9 0.009(5) 0.015(5) 0.020(5) -0.001(4) -0.003(4) -0.002(4) C10 0.009(4) 0.015(5) 0.019(5) -0.005(4) 0.001(4) -0.007(4) N1 0.008(4) 0.018(4) 0.010(4) -0.007(3) 0.003(3) -0.008(3) Au1 0.0129(2) 0.0186(2) 0.0126(2) -0.00512(16) -0.00320(14) -0.00269(16) C11 0.015(5) 0.014(6) 0.016(5) 0.000(4) -0.008(4) -0.006(4) C12 0.011(5) 0.011(5) 0.028(5) -0.010(4) -0.008(4) 0.001(4) N3 0.024(5) 0.029(6) 0.019(5) 0.001(4) -0.002(4) -0.012(4) N4 0.027(5) 0.030(6) 0.019(5) -0.011(4) -0.002(4) 0.003(4)