#------------------------------------------------------------------------------ #$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $ #$Revision: 19 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/1100710.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_1100710 _chemical_name_common [Pt(en)~2~][Au(CN)~2~]~2~ _chemical_formula_moiety 'C4 H16 N4 Pt, 2(C2 Au N2)' _chemical_formula_sum 'C8 H16 Au2 N8 Pt' _chemical_formula_weight 813.31 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 6.3598(6) _cell_length_b 6.9603(7) _cell_length_c 9.0333(9) _cell_angle_alpha 88.311(2) _cell_angle_beta 79.576(2) _cell_angle_gamma 74.306(2) _cell_volume 378.53(6) _cell_formula_units_Z 1 _cell_measurement_temperature 90(2) _cell_measurement_reflns_used 778 _cell_measurement_theta_min 3.04 _cell_measurement_theta_max 30.4 _exptl_crystal_description needle _exptl_crystal_colour colorless _exptl_crystal_size_max 0.14 _exptl_crystal_size_mid 0.04 _exptl_crystal_size_min 0.04 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 3.568 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 356 _exptl_absorpt_coefficient_mu 28.547 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.04242 _exptl_absorpt_correction_T_max 0.38862 _exptl_absorpt_process_details 'SADABS 2.10 (Sheldrick, 2004)' _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 5170 _diffrn_reflns_av_R_equivalents 0.0320 _diffrn_reflns_av_sigmaI/netI 0.0349 _diffrn_reflns_limit_h_min -8 _diffrn_reflns_limit_h_max 8 _diffrn_reflns_limit_k_min -9 _diffrn_reflns_limit_k_max 9 _diffrn_reflns_limit_l_min -12 _diffrn_reflns_limit_l_max 12 _diffrn_reflns_theta_min 2.29 _diffrn_reflns_theta_max 28.27 _reflns_number_total 1864 _reflns_number_gt 1862 _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^)+(0.0235P)^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 1864 _refine_ls_number_parameters 91 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0205 _refine_ls_R_factor_gt 0.0205 _refine_ls_wR_factor_ref 0.0501 _refine_ls_wR_factor_gt 0.0501 _refine_ls_goodness_of_fit_ref 1.062 _refine_ls_restrained_S_all 1.062 _refine_ls_shift/su_max 0.000 _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 0.00631(7) Uani 1 2 d S . . C1 C 0.4562(8) 0.6791(6) 0.2066(5) 0.0130(9) Uani 1 1 d . . . H1A H 0.4841 0.7855 0.1368 0.016 Uiso 1 1 calc R . . H1B H 0.3184 0.6488 0.1906 0.016 Uiso 1 1 calc R . . C2 C 0.6493(8) 0.4943(7) 0.1779(5) 0.0121(9) Uani 1 1 d . . . H2A H 0.6609 0.4362 0.0771 0.015 Uiso 1 1 calc R . . H2B H 0.7898 0.5277 0.1824 0.015 Uiso 1 1 calc R . . N1 N 0.4330(6) 0.7453(5) 0.3653(4) 0.0094(7) Uani 1 1 d . . . H1C H 0.2909 0.8233 0.3983 0.011 Uiso 1 1 calc R . . H1D H 0.5299 0.8207 0.3709 0.011 Uiso 1 1 calc R . . N2 N 0.6073(6) 0.3490(5) 0.2974(4) 0.0107(7) Uani 1 1 d . . . H2C H 0.7357 0.2497 0.3003 0.013 Uiso 1 1 calc R . . H2D H 0.5013 0.2913 0.2770 0.013 Uiso 1 1 calc R . . Au1 Au 0.0000 0.5000 0.5000 0.00945(7) Uani 1 2 d S . . C3 C 0.0977(8) 0.2226(7) 0.5720(5) 0.0120(9) Uani 1 1 d . . . N3 N 0.1646(7) 0.0635(6) 0.6129(5) 0.0155(8) Uani 1 1 d . . . Au2 Au 0.0000 0.0000 0.0000 0.01069(7) Uani 1 2 d S . . C4 C 0.1658(8) 0.1475(7) 0.0988(5) 0.0148(9) Uani 1 1 d . . . N4 N 0.2642(8) 0.2282(7) 0.1589(5) 0.0204(9) 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 0.00663(12) 0.00628(11) 0.00626(12) 0.00043(8) -0.00157(9) -0.00187(8) C1 0.017(2) 0.0095(19) 0.011(2) 0.0018(16) -0.0006(18) -0.0015(17) C2 0.012(2) 0.016(2) 0.008(2) 0.0039(17) -0.0015(17) -0.0037(17) N1 0.0087(17) 0.0084(16) 0.0112(19) 0.0016(14) -0.0018(15) -0.0025(14) N2 0.0123(18) 0.0092(16) 0.0098(18) 0.0013(14) -0.0040(15) -0.0004(14) Au1 0.00812(12) 0.00805(12) 0.01251(13) 0.00159(9) -0.00266(9) -0.00236(9) C3 0.010(2) 0.016(2) 0.011(2) -0.0012(17) 0.0002(18) -0.0054(17) N3 0.016(2) 0.0115(18) 0.019(2) 0.0000(15) -0.0028(17) -0.0034(15) Au2 0.01029(13) 0.01054(12) 0.01106(13) -0.00110(9) -0.00263(9) -0.00191(9) C4 0.016(2) 0.013(2) 0.014(2) -0.0015(17) -0.0027(19) -0.0009(18) N4 0.020(2) 0.021(2) 0.020(2) -0.0021(17) -0.0032(18) -0.0071(18)