#------------------------------------------------------------------------------ #$Date: 2015-01-23 14:30:19 +0200 (Fri, 23 Jan 2015) $ #$Revision: 130086 $ #$URL: file:///home/coder/svn-repositories/cod/cif/4/33/27/4332770.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided the Crystal Eye server at # http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the # Peter Murray-Rust laboratory. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_4332770 loop_ _publ_author_name 'Hayoun, Rebecca' 'Zhong, Diane K.' 'Rheingold, Arnold L.' 'Doerrer, Linda H.' _publ_section_title ; Gold(III) and Platinum(II) Polypyridyl Double Salts and a General Metathesis Route to Metallophilic Interactions ; _journal_issue 16 _journal_name_full 'Inorganic Chemistry' _journal_page_first 6120 _journal_page_last 6122 _journal_paper_doi 10.1021/ic060830z _journal_volume 45 _journal_year 2006 _chemical_formula_moiety 'C15 H11 Cl N3 Pt, C3 H7 N O, 0.5(Au Cl4), 0.5(Au Cl2)' _chemical_formula_sum 'C18 H18 Au Cl4 N4 O Pt' _chemical_formula_weight 840.22 _chemical_name_systematic ; ? ; _space_group_IT_number 2 _symmetry_cell_setting triclinic _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _audit_creation_method SHELXL-97 _cell_angle_alpha 90.298(7) _cell_angle_beta 103.079(7) _cell_angle_gamma 106.901(6) _cell_formula_units_Z 2 _cell_length_a 7.742(3) _cell_length_b 9.984(4) _cell_length_c 15.442(7) _cell_measurement_reflns_used 5204 _cell_measurement_temperature 218(2) _cell_measurement_theta_max 28.17 _cell_measurement_theta_min 2.44 _cell_volume 1109.2(8) _computing_cell_refinement 'Bruker SMART' _computing_data_collection 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _diffrn_ambient_temperature 218(2) _diffrn_measured_fraction_theta_full 0.994 _diffrn_measured_fraction_theta_max 0.994 _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0345 _diffrn_reflns_av_sigmaI/netI 0.0555 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_h_min -9 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_number 7034 _diffrn_reflns_theta_full 25.00 _diffrn_reflns_theta_max 25.00 _diffrn_reflns_theta_min 2.14 _exptl_absorpt_coefficient_mu 13.405 _exptl_absorpt_correction_T_max 0.7650 _exptl_absorpt_correction_T_min 0.2130 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details sadabs _exptl_crystal_colour red _exptl_crystal_density_diffrn 2.516 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_description plate _exptl_crystal_F_000 774 _exptl_crystal_size_max 0.15 _exptl_crystal_size_mid 0.10 _exptl_crystal_size_min 0.02 _refine_diff_density_max 1.944 _refine_diff_density_min -2.814 _refine_diff_density_rms 0.239 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.035 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 267 _refine_ls_number_reflns 3885 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.035 _refine_ls_R_factor_all 0.0419 _refine_ls_R_factor_gt 0.0364 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0589P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0950 _refine_ls_wR_factor_ref 0.0997 _reflns_number_gt 3421 _reflns_number_total 3885 _reflns_threshold_expression >2sigma(I) _[local]_cod_data_source_file ic060830zsup1.cif _[local]_cod_data_source_block lhd24 _[local]_cod_cif_authors_sg_H-M P-1 _cod_depositor_comments ; The following automatic conversions were performed: '_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic' according to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26. Automatic conversion script Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius The following automatic conversions were performed: '_exptl_crystal_density_meas' value 'not measured' was changed to '?' - the value is perceived as not measured. Automatic conversion script Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas ; _cod_database_code 4332770 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' 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 Au1 Au 1.0000 0.0000 0.5000 0.03235(14) Uani 1 2 d S Au2 Au 0.5000 0.5000 0.0000 0.03511(15) Uani 1 2 d S Pt1 Pt 1.00961(3) 0.33062(2) 0.512245(19) 0.02401(12) Uani 1 1 d . Cl1 Cl 1.3161(2) 0.41144(19) 0.58981(14) 0.0346(4) Uani 1 1 d . Cl2 Cl 0.8959(3) -0.00745(19) 0.34989(15) 0.0397(5) Uani 1 1 d . Cl3 Cl 0.5627(3) 0.5708(3) 0.14634(19) 0.0716(8) Uani 1 1 d . Cl4 Cl 0.1936(3) 0.4708(3) -0.01135(19) 0.0610(7) Uani 1 1 d . N1 N 1.0439(8) 0.3619(6) 0.3881(4) 0.0281(14) Uani 1 1 d . N2 N 0.8906(8) 0.2782(6) 0.6158(5) 0.0272(14) Uani 1 1 d . N3 N 0.7519(7) 0.2622(5) 0.4475(4) 0.0240(13) Uani 1 1 d . N4 N 0.2396(14) 0.0009(9) -0.0276(6) 0.068(3) Uani 1 1 d . O1 O 0.399(2) 0.0972(12) 0.1075(8) 0.145(5) Uani 1 1 d . C1 C 1.2065(9) 0.4167(7) 0.3645(6) 0.0308(18) Uani 1 1 d . H1A H 1.3180 0.4450 0.4089 0.037 Uiso 1 1 calc R C2 C 1.2116(12) 0.4321(9) 0.2751(7) 0.043(2) Uani 1 1 d . H2A H 1.3255 0.4676 0.2590 0.052 Uiso 1 1 calc R C3 C 1.0482(12) 0.3944(8) 0.2118(6) 0.040(2) Uani 1 1 d . H3A H 1.0486 0.4053 0.1514 0.048 Uiso 1 1 calc R C4 C 0.8811(11) 0.3401(8) 0.2363(6) 0.0391(19) Uani 1 1 d . H4A H 0.7681 0.3158 0.1929 0.047 Uiso 1 1 calc R C5 C 0.8823(10) 0.3222(7) 0.3240(6) 0.0308(17) Uani 1 1 d . C6 C 0.7145(10) 0.2655(7) 0.3581(6) 0.0298(17) Uani 1 1 d . C7 C 0.5318(10) 0.2105(8) 0.3101(6) 0.0368(19) Uani 1 1 d . H7A H 0.5013 0.2072 0.2475 0.044 Uiso 1 1 calc R C8 C 0.3955(10) 0.1605(8) 0.3563(7) 0.039(2) Uani 1 1 d . H8A H 0.2709 0.1240 0.3246 0.047 Uiso 1 1 calc R C9 C 0.4390(10) 0.1634(7) 0.4473(7) 0.038(2) Uani 1 1 d . H9A H 0.3446 0.1297 0.4778 0.045 Uiso 1 1 calc R C10 C 0.6238(9) 0.2164(7) 0.4947(5) 0.0279(17) Uani 1 1 d . C11 C 0.7004(10) 0.2262(7) 0.5901(6) 0.0302(17) Uani 1 1 d . C12 C 0.5966(12) 0.1843(9) 0.6522(7) 0.042(2) Uani 1 1 d . H12A H 0.4665 0.1479 0.6338 0.050 Uiso 1 1 calc R C13 C 0.6839(13) 0.1958(9) 0.7411(7) 0.047(2) Uani 1 1 d . H13A H 0.6138 0.1675 0.7838 0.056 Uiso 1 1 calc R C14 C 0.8768(13) 0.2498(10) 0.7676(7) 0.048(2) Uani 1 1 d . H14A H 0.9391 0.2596 0.8281 0.057 Uiso 1 1 calc R C15 C 0.9755(11) 0.2890(7) 0.7013(5) 0.0322(17) Uani 1 1 d . H15A H 1.1058 0.3241 0.7181 0.039 Uiso 1 1 calc R C16 C 0.342(3) 0.1041(16) 0.0292(12) 0.131(8) Uani 1 1 d . H16A H 0.3743 0.1933 0.0072 0.158 Uiso 1 1 calc R C17 C 0.194(3) -0.1368(16) -0.0014(11) 0.137(7) Uani 1 1 d . H17A H 0.1988 -0.1348 0.0619 0.205 Uiso 1 1 calc R H17B H 0.2815 -0.1823 -0.0137 0.205 Uiso 1 1 calc R H17C H 0.0693 -0.1886 -0.0344 0.205 Uiso 1 1 calc R C18 C 0.183(2) 0.0165(16) -0.1226(9) 0.111(6) Uani 1 1 d . H18A H 0.2415 0.1121 -0.1349 0.167 Uiso 1 1 calc R H18B H 0.0493 -0.0044 -0.1404 0.167 Uiso 1 1 calc R H18C H 0.2219 -0.0479 -0.1557 0.167 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 Au1 0.0275(2) 0.0259(2) 0.0451(3) 0.00538(19) 0.0140(2) 0.00610(16) Au2 0.0268(2) 0.0429(3) 0.0365(3) 0.0095(2) 0.0104(2) 0.00954(17) Pt1 0.01989(17) 0.02239(18) 0.0286(2) 0.00143(12) 0.00576(13) 0.00465(12) Cl1 0.0217(8) 0.0361(9) 0.0404(12) 0.0004(8) 0.0013(8) 0.0047(7) Cl2 0.0419(10) 0.0311(10) 0.0469(13) 0.0059(9) 0.0136(10) 0.0098(8) Cl3 0.0486(13) 0.114(2) 0.0422(15) -0.0077(15) 0.0142(12) 0.0069(13) Cl4 0.0321(10) 0.0985(19) 0.0554(17) 0.0139(15) 0.0139(11) 0.0214(11) N1 0.035(3) 0.023(3) 0.029(4) 0.003(3) 0.013(3) 0.010(2) N2 0.029(3) 0.025(3) 0.030(4) 0.007(3) 0.016(3) 0.005(2) N3 0.021(3) 0.018(3) 0.032(4) 0.003(3) 0.005(3) 0.005(2) N4 0.098(7) 0.053(5) 0.040(5) 0.005(4) -0.001(5) 0.014(5) O1 0.230(15) 0.107(8) 0.062(7) -0.034(6) -0.022(9) 0.041(8) C1 0.024(3) 0.026(4) 0.043(5) 0.006(3) 0.010(4) 0.007(3) C2 0.046(5) 0.038(4) 0.053(6) 0.011(4) 0.026(5) 0.012(4) C3 0.056(5) 0.045(5) 0.024(5) 0.007(4) 0.017(4) 0.020(4) C4 0.035(4) 0.041(4) 0.038(5) -0.001(4) 0.002(4) 0.010(3) C5 0.031(4) 0.022(4) 0.033(5) 0.000(3) 0.002(3) 0.004(3) C6 0.032(4) 0.020(3) 0.036(5) -0.001(3) 0.007(4) 0.008(3) C7 0.036(4) 0.031(4) 0.039(5) -0.002(4) -0.001(4) 0.011(3) C8 0.021(4) 0.034(4) 0.055(6) -0.007(4) 0.000(4) 0.005(3) C9 0.026(4) 0.027(4) 0.058(6) -0.004(4) 0.017(4) -0.001(3) C10 0.027(4) 0.021(3) 0.038(5) 0.003(3) 0.014(3) 0.006(3) C11 0.031(4) 0.023(3) 0.042(5) 0.005(3) 0.016(4) 0.010(3) C12 0.038(4) 0.042(5) 0.051(6) 0.014(4) 0.019(4) 0.012(4) C13 0.057(5) 0.053(5) 0.043(6) 0.023(4) 0.029(5) 0.022(4) C14 0.057(6) 0.060(6) 0.039(6) 0.019(5) 0.025(5) 0.027(4) C15 0.042(4) 0.030(4) 0.025(4) 0.004(3) 0.004(4) 0.013(3) C16 0.21(2) 0.071(9) 0.076(12) -0.021(8) -0.041(13) 0.046(11) C17 0.205(19) 0.088(10) 0.080(12) 0.005(9) 0.047(12) -0.024(11) C18 0.170(16) 0.104(11) 0.058(9) 0.008(8) -0.003(10) 0.062(11) 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' Cl Cl 0.1484 0.1585 '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' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 Cl2 Au1 Cl2 180.0 2_756 . Cl2 Au1 Pt1 91.11(5) 2_756 . Cl2 Au1 Pt1 88.89(5) . . Cl2 Au1 Pt1 88.89(5) 2_756 2_756 Cl2 Au1 Pt1 91.11(5) . 2_756 Pt1 Au1 Pt1 180.0 . 2_756 Cl3 Au2 Cl3 180.0 2_665 . Cl3 Au2 Cl4 90.13(10) 2_665 . Cl3 Au2 Cl4 89.87(10) . . Cl3 Au2 Cl4 89.87(10) 2_665 2_665 Cl3 Au2 Cl4 90.13(10) . 2_665 Cl4 Au2 Cl4 180.0 . 2_665 N3 Pt1 N1 81.2(3) . . N3 Pt1 N2 80.8(3) . . N1 Pt1 N2 161.9(2) . . N3 Pt1 Cl1 179.8(2) . . N1 Pt1 Cl1 99.06(18) . . N2 Pt1 Cl1 99.01(19) . . N3 Pt1 Au1 85.10(16) . . N1 Pt1 Au1 94.18(16) . . N2 Pt1 Au1 84.71(16) . . Cl1 Pt1 Au1 94.77(5) . . C1 N1 C5 119.6(7) . . C1 N1 Pt1 126.7(5) . . C5 N1 Pt1 113.7(5) . . C15 N2 C11 119.7(7) . . C15 N2 Pt1 127.3(5) . . C11 N2 Pt1 113.0(5) . . C10 N3 C6 124.8(6) . . C10 N3 Pt1 117.7(5) . . C6 N3 Pt1 117.5(5) . . C16 N4 C17 120.5(12) . . C16 N4 C18 123.0(13) . . C17 N4 C18 116.1(11) . . N1 C1 C2 121.0(8) . . N1 C1 H1A 119.5 . . C2 C1 H1A 119.5 . . C3 C2 C1 118.7(8) . . C3 C2 H2A 120.6 . . C1 C2 H2A 120.6 . . C2 C3 C4 120.1(8) . . C2 C3 H3A 119.9 . . C4 C3 H3A 119.9 . . C5 C4 C3 119.5(8) . . C5 C4 H4A 120.3 . . C3 C4 H4A 120.3 . . N1 C5 C4 121.0(7) . . N1 C5 C6 114.4(7) . . C4 C5 C6 124.5(7) . . N3 C6 C7 118.4(7) . . N3 C6 C5 113.1(6) . . C7 C6 C5 128.3(8) . . C6 C7 C8 118.5(8) . . C6 C7 H7A 120.7 . . C8 C7 H7A 120.7 . . C9 C8 C7 121.1(7) . . C9 C8 H8A 119.5 . . C7 C8 H8A 119.5 . . C8 C9 C10 119.8(7) . . C8 C9 H9A 120.1 . . C10 C9 H9A 120.1 . . N3 C10 C9 117.3(7) . . N3 C10 C11 113.8(6) . . C9 C10 C11 128.8(7) . . N2 C11 C12 120.8(8) . . N2 C11 C10 114.6(7) . . C12 C11 C10 124.5(7) . . C13 C12 C11 119.8(8) . . C13 C12 H12A 120.1 . . C11 C12 H12A 120.1 . . C12 C13 C14 119.6(9) . . C12 C13 H13A 120.2 . . C14 C13 H13A 120.2 . . C13 C14 C15 118.1(9) . . C13 C14 H14A 121.0 . . C15 C14 H14A 121.0 . . N2 C15 C14 122.0(8) . . N2 C15 H15A 119.0 . . C14 C15 H15A 119.0 . . O1 C16 N4 126.2(17) . . O1 C16 H16A 116.9 . . N4 C16 H16A 116.9 . . N4 C17 H17A 109.5 . . N4 C17 H17B 109.5 . . H17A C17 H17B 109.5 . . N4 C17 H17C 109.5 . . H17A C17 H17C 109.5 . . H17B C17 H17C 109.5 . . N4 C18 H18A 109.5 . . N4 C18 H18B 109.5 . . H18A C18 H18B 109.5 . . N4 C18 H18C 109.5 . . H18A C18 H18C 109.5 . . H18B C18 H18C 109.5 . . loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 Au1 Cl2 2.268(2) 2_756 Au1 Cl2 2.268(2) . Au1 Pt1 3.2834(15) . Au1 Pt1 3.2835(15) 2_756 Au2 Cl3 2.265(3) 2_665 Au2 Cl3 2.265(3) . Au2 Cl4 2.270(2) . Au2 Cl4 2.270(2) 2_665 Pt1 N3 1.935(5) . Pt1 N1 2.008(7) . Pt1 N2 2.019(6) . Pt1 Cl1 2.3034(19) . N1 C1 1.351(9) . N1 C5 1.360(10) . N2 C15 1.323(10) . N2 C11 1.373(9) . N3 C10 1.338(10) . N3 C6 1.347(10) . N4 C16 1.288(15) . N4 C17 1.403(16) . N4 C18 1.454(15) . O1 C16 1.201(18) . C1 C2 1.398(12) . C1 H1A 0.9400 . C2 C3 1.363(12) . C2 H2A 0.9400 . C3 C4 1.388(12) . C3 H3A 0.9400 . C4 C5 1.365(12) . C4 H4A 0.9400 . C5 C6 1.474(11) . C6 C7 1.386(10) . C7 C8 1.382(12) . C7 H7A 0.9400 . C8 C9 1.367(13) . C8 H8A 0.9400 . C9 C10 1.395(11) . C9 H9A 0.9400 . C10 C11 1.449(11) . C11 C12 1.378(12) . C12 C13 1.374(13) . C12 H12A 0.9400 . C13 C14 1.394(13) . C13 H13A 0.9400 . C14 C15 1.403(12) . C14 H14A 0.9400 . C15 H15A 0.9400 . C16 H16A 0.9400 . C17 H17A 0.9700 . C17 H17B 0.9700 . C17 H17C 0.9700 . C18 H18A 0.9700 . C18 H18B 0.9700 . C18 H18C 0.9700 .