# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry # This journal is © The Royal Society of Chemistry 2012 data_global _journal_name_full J.Mater.Chem. _journal_coden_cambridge 1145 _journal_year ? _journal_volume ? _journal_page_first ? _publ_contact_author_name 'Wei Huang' _publ_contact_author_email iamdirector@fudan.edu.cn loop_ _publ_author_name 'Shu-Juan Liu.' 'Hui-Bin Sun.' 'Yun Ma.' 'Shanghui Ye.' 'Wen-Juan Xu.' ; Xiang-Mei Liu ; 'Xin Mou.' 'Xinhui Zhou.' 'Qiang Zhao.' 'Wei Huang.' data_zzl10-1shelxl _database_code_depnum_ccdc_archive 'CCDC 808310' #TrackingRef '- Pt(dfppy)(L2).cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C28 H18 F2 N2 O Pt' _chemical_formula_weight 631.53 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' F F 0.0171 0.0103 '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' Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M P2(1)/c 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 16.682(3) _cell_length_b 6.2944(13) _cell_length_c 21.713(4) _cell_angle_alpha 90.00 _cell_angle_beta 105.56(3) _cell_angle_gamma 90.00 _cell_volume 2196.4(7) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 1695 _cell_measurement_theta_min 2.1 _cell_measurement_theta_max 19.6 _exptl_crystal_description block _exptl_crystal_colour yellow _exptl_crystal_size_max 0.14 _exptl_crystal_size_mid 0.11 _exptl_crystal_size_min 0.10 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.910 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1216 _exptl_absorpt_coefficient_mu 6.430 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.4663 _exptl_absorpt_correction_T_max 0.5657 _exptl_absorpt_process_details 'SADABS; Bruker, 2000' _exptl_special_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 Smart Apex CCD' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 19035 _diffrn_reflns_av_R_equivalents 0.0657 _diffrn_reflns_av_sigmaI/netI 0.0666 _diffrn_reflns_limit_h_min -20 _diffrn_reflns_limit_h_max 21 _diffrn_reflns_limit_k_min -7 _diffrn_reflns_limit_k_max 8 _diffrn_reflns_limit_l_min -28 _diffrn_reflns_limit_l_max 28 _diffrn_reflns_theta_min 3.38 _diffrn_reflns_theta_max 27.48 _reflns_number_total 5014 _reflns_number_gt 4009 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'SMART (Bruker, 2000)' _computing_cell_refinement SMART _computing_data_reduction 'SAINT (Bruker, 2000)' _computing_structure_solution 'SHELXTL (Bruker, 2000)' _computing_structure_refinement SHELXTL _computing_molecular_graphics SHELXTL _computing_publication_material SHELXTL _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _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^)+(0.0000P)^2^+5.8506P] 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 5014 _refine_ls_number_parameters 307 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0634 _refine_ls_R_factor_gt 0.0452 _refine_ls_wR_factor_ref 0.0907 _refine_ls_wR_factor_gt 0.0848 _refine_ls_goodness_of_fit_ref 1.221 _refine_ls_restrained_S_all 1.221 _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 0.188613(13) 0.18537(4) 0.116959(11) 0.03228(9) Uani 1 1 d . . . F1 F 0.1416(3) 0.8053(7) -0.0505(2) 0.0661(13) Uani 1 1 d . . . F2 F 0.3287(3) 0.2914(9) -0.0800(3) 0.0895(18) Uani 1 1 d . . . C1 C 0.0447(4) 0.4420(11) 0.1310(3) 0.0408(15) Uani 1 1 d . . . H1 H 0.0412 0.3394 0.1610 0.049 Uiso 1 1 calc R . . C2 C -0.0095(4) 0.6106(12) 0.1210(3) 0.0472(17) Uani 1 1 d . . . H2 H -0.0500 0.6210 0.1431 0.057 Uiso 1 1 calc R . . C3 C -0.0025(4) 0.7628(12) 0.0779(4) 0.0504(18) Uani 1 1 d . . . H3 H -0.0378 0.8798 0.0710 0.060 Uiso 1 1 calc R . . C4 C 0.0569(4) 0.7433(11) 0.0445(4) 0.0466(17) Uani 1 1 d . . . H4 H 0.0620 0.8476 0.0155 0.056 Uiso 1 1 calc R . . C5 C 0.1087(4) 0.5677(10) 0.0545(3) 0.0346(14) Uani 1 1 d . . . C6 C 0.1711(4) 0.5104(10) 0.0213(3) 0.0374(15) Uani 1 1 d . . . C7 C 0.1837(4) 0.6210(12) -0.0309(3) 0.0453(17) Uani 1 1 d . . . C8 C 0.2364(4) 0.5539(14) -0.0656(3) 0.055(2) Uani 1 1 d . . . H8 H 0.2442 0.6301 -0.1002 0.066 Uiso 1 1 calc R . . C9 C 0.2770(4) 0.3669(14) -0.0457(4) 0.055(2) Uani 1 1 d . . . C10 C 0.2697(4) 0.2512(12) 0.0061(3) 0.0462(17) Uani 1 1 d . . . H10 H 0.3001 0.1265 0.0172 0.055 Uiso 1 1 calc R . . C11 C 0.2166(4) 0.3204(10) 0.0424(3) 0.0354(14) Uani 1 1 d . . . C12 C 0.1519(4) -0.0971(10) 0.2198(3) 0.0362(14) Uani 1 1 d . . . C13 C 0.0997(4) -0.1551(12) 0.2587(3) 0.0462(17) Uani 1 1 d . . . H13 H 0.0553 -0.0675 0.2599 0.055 Uiso 1 1 calc R . . C14 C 0.1129(5) -0.3369(12) 0.2944(3) 0.0500(18) Uani 1 1 d . . . H14 H 0.0772 -0.3715 0.3191 0.060 Uiso 1 1 calc R . . C15 C 0.1795(5) -0.4714(12) 0.2942(3) 0.056(2) Uani 1 1 d . . . H15 H 0.1880 -0.5956 0.3183 0.067 Uiso 1 1 calc R . . C16 C 0.2317(5) -0.4173(12) 0.2581(3) 0.0516(18) Uani 1 1 d . . . H16 H 0.2769 -0.5046 0.2589 0.062 Uiso 1 1 calc R . . C17 C 0.2194(4) -0.2335(10) 0.2197(3) 0.0396(15) Uani 1 1 d . . . C18 C 0.2782(4) -0.1900(10) 0.1844(3) 0.0405(15) Uani 1 1 d . . . H18 H 0.3226 -0.2844 0.1914 0.049 Uiso 1 1 calc R . . C19 C 0.3535(4) -0.0417(10) 0.1209(3) 0.0367(14) Uani 1 1 d . . . C20 C 0.3650(4) -0.2070(12) 0.0833(3) 0.0467(17) Uani 1 1 d . . . H20 H 0.3250 -0.3134 0.0722 0.056 Uiso 1 1 calc R . . C21 C 0.4368(5) -0.2170(14) 0.0613(4) 0.062(2) Uani 1 1 d . . . H21 H 0.4442 -0.3295 0.0356 0.074 Uiso 1 1 calc R . . C22 C 0.4956(5) -0.0622(16) 0.0776(4) 0.064(2) Uani 1 1 d . . . H22 H 0.5423 -0.0685 0.0621 0.077 Uiso 1 1 calc R . . C23 C 0.4870(4) 0.1087(13) 0.1180(4) 0.0519(19) Uani 1 1 d . . . C24 C 0.5482(5) 0.2657(16) 0.1392(5) 0.071(3) Uani 1 1 d . . . H24 H 0.5960 0.2603 0.1250 0.085 Uiso 1 1 calc R . . C25 C 0.5404(5) 0.4232(15) 0.1791(5) 0.076(3) Uani 1 1 d . . . H25 H 0.5823 0.5240 0.1921 0.091 Uiso 1 1 calc R . . C26 C 0.4690(5) 0.4336(13) 0.2006(4) 0.061(2) Uani 1 1 d . . . H26 H 0.4637 0.5416 0.2284 0.074 Uiso 1 1 calc R . . C27 C 0.4068(4) 0.2881(11) 0.1815(3) 0.0449(17) Uani 1 1 d . . . H27 H 0.3592 0.2989 0.1958 0.054 Uiso 1 1 calc R . . C28 C 0.4141(4) 0.1229(10) 0.1405(3) 0.0397(15) Uani 1 1 d . . . N1 N 0.1028(3) 0.4205(8) 0.0988(2) 0.0344(11) Uani 1 1 d . . . N2 N 0.2794(3) -0.0383(8) 0.1437(2) 0.0357(12) Uani 1 1 d . . . O1 O 0.1359(3) 0.0773(7) 0.1866(2) 0.0448(11) 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 0.02922(13) 0.03251(14) 0.03479(14) 0.00137(11) 0.00804(9) 0.00288(11) F1 0.082(3) 0.061(3) 0.062(3) 0.028(2) 0.031(3) 0.024(3) F2 0.089(4) 0.120(5) 0.080(4) 0.035(3) 0.058(3) 0.052(3) C1 0.041(3) 0.046(4) 0.038(4) 0.010(3) 0.015(3) 0.004(3) C2 0.039(3) 0.055(5) 0.050(4) 0.002(3) 0.015(3) 0.012(3) C3 0.051(4) 0.050(4) 0.051(5) 0.005(3) 0.014(4) 0.019(4) C4 0.054(4) 0.037(4) 0.048(4) 0.010(3) 0.013(3) 0.011(3) C5 0.032(3) 0.037(3) 0.032(3) 0.003(3) 0.003(3) 0.004(3) C6 0.038(3) 0.038(4) 0.035(4) 0.004(3) 0.007(3) -0.005(3) C7 0.041(4) 0.052(4) 0.041(4) 0.010(3) 0.008(3) 0.010(3) C8 0.053(4) 0.071(5) 0.045(4) 0.021(4) 0.019(3) 0.009(4) C9 0.047(4) 0.077(6) 0.047(4) 0.009(4) 0.022(3) 0.011(4) C10 0.044(4) 0.052(4) 0.045(4) 0.010(3) 0.016(3) 0.015(3) C11 0.030(3) 0.036(3) 0.038(3) -0.002(3) 0.006(3) 0.003(3) C12 0.039(3) 0.037(3) 0.032(3) -0.001(3) 0.009(3) 0.000(3) C13 0.052(4) 0.055(5) 0.036(4) 0.004(3) 0.019(3) 0.012(4) C14 0.059(4) 0.057(5) 0.037(4) 0.001(3) 0.018(3) -0.002(4) C15 0.074(5) 0.050(5) 0.048(4) 0.011(4) 0.025(4) 0.005(4) C16 0.061(4) 0.046(4) 0.052(4) 0.007(4) 0.022(4) 0.015(4) C17 0.042(3) 0.037(4) 0.040(4) 0.004(3) 0.012(3) 0.000(3) C18 0.037(3) 0.033(3) 0.049(4) 0.007(3) 0.008(3) 0.005(3) C19 0.035(3) 0.034(3) 0.040(4) 0.004(3) 0.008(3) 0.013(3) C20 0.044(4) 0.049(4) 0.046(4) -0.001(3) 0.010(3) 0.006(4) C21 0.063(5) 0.075(6) 0.052(5) -0.002(4) 0.025(4) 0.023(5) C22 0.050(4) 0.089(7) 0.063(5) 0.012(5) 0.031(4) 0.018(5) C23 0.036(3) 0.062(5) 0.057(5) 0.015(4) 0.011(3) 0.001(4) C24 0.038(4) 0.088(7) 0.085(7) 0.024(6) 0.013(4) -0.006(5) C25 0.049(5) 0.062(6) 0.099(8) 0.014(6) -0.011(5) -0.014(5) C26 0.049(4) 0.046(4) 0.077(6) 0.002(4) -0.004(4) 0.003(4) C27 0.037(3) 0.039(4) 0.053(4) 0.000(3) 0.001(3) 0.007(3) C28 0.031(3) 0.038(4) 0.046(4) 0.014(3) 0.003(3) 0.007(3) N1 0.034(3) 0.033(3) 0.035(3) 0.003(2) 0.008(2) 0.007(2) N2 0.030(2) 0.033(3) 0.044(3) 0.004(2) 0.008(2) 0.005(2) O1 0.049(3) 0.040(3) 0.052(3) 0.011(2) 0.024(2) 0.012(2) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Pt1 C11 1.991(6) . ? Pt1 N1 2.024(5) . ? Pt1 N2 2.035(5) . ? Pt1 O1 2.058(4) . ? F1 C7 1.364(8) . ? F2 C9 1.366(8) . ? C1 N1 1.345(7) . ? C1 C2 1.374(9) . ? C1 H1 0.9300 . ? C2 C3 1.366(10) . ? C2 H2 0.9300 . ? C3 C4 1.382(9) . ? C3 H3 0.9300 . ? C4 C5 1.384(9) . ? C4 H4 0.9300 . ? C5 N1 1.358(8) . ? C5 C6 1.460(8) . ? C6 C7 1.395(9) . ? C6 C11 1.425(8) . ? C7 C8 1.368(9) . ? C8 C9 1.368(10) . ? C8 H8 0.9300 . ? C9 C10 1.373(10) . ? C10 C11 1.404(9) . ? C10 H10 0.9300 . ? C12 O1 1.301(7) . ? C12 C13 1.414(8) . ? C12 C17 1.417(9) . ? C13 C14 1.367(9) . ? C13 H13 0.9300 . ? C14 C15 1.397(10) . ? C14 H14 0.9300 . ? C15 C16 1.362(9) . ? C15 H15 0.9300 . ? C16 C17 1.410(9) . ? C16 H16 0.9300 . ? C17 C18 1.422(9) . ? C18 N2 1.306(8) . ? C18 H18 0.9300 . ? C19 C20 1.367(9) . ? C19 C28 1.430(9) . ? C19 N2 1.449(8) . ? C20 C21 1.406(10) . ? C20 H20 0.9300 . ? C21 C22 1.360(12) . ? C21 H21 0.9300 . ? C22 C23 1.419(11) . ? C22 H22 0.9300 . ? C23 C24 1.406(11) . ? C23 C28 1.429(9) . ? C24 C25 1.345(13) . ? C24 H24 0.9300 . ? C25 C26 1.393(12) . ? C25 H25 0.9300 . ? C26 C27 1.363(10) . ? C26 H26 0.9300 . ? C27 C28 1.394(9) . ? C27 H27 0.9300 . ? 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 _geom_angle_publ_flag C11 Pt1 N1 80.6(2) . . ? C11 Pt1 N2 102.0(2) . . ? N1 Pt1 N2 174.5(2) . . ? C11 Pt1 O1 167.9(2) . . ? N1 Pt1 O1 88.02(19) . . ? N2 Pt1 O1 89.67(19) . . ? N1 C1 C2 122.0(6) . . ? N1 C1 H1 119.0 . . ? C2 C1 H1 119.0 . . ? C3 C2 C1 118.5(6) . . ? C3 C2 H2 120.7 . . ? C1 C2 H2 120.7 . . ? C2 C3 C4 120.1(7) . . ? C2 C3 H3 119.9 . . ? C4 C3 H3 119.9 . . ? C3 C4 C5 119.6(7) . . ? C3 C4 H4 120.2 . . ? C5 C4 H4 120.2 . . ? N1 C5 C4 119.6(6) . . ? N1 C5 C6 112.2(5) . . ? C4 C5 C6 128.1(6) . . ? C7 C6 C11 119.7(6) . . ? C7 C6 C5 124.1(6) . . ? C11 C6 C5 116.0(6) . . ? F1 C7 C8 116.4(6) . . ? F1 C7 C6 120.0(6) . . ? C8 C7 C6 123.6(7) . . ? C9 C8 C7 115.4(7) . . ? C9 C8 H8 122.3 . . ? C7 C8 H8 122.3 . . ? F2 C9 C8 117.4(7) . . ? F2 C9 C10 118.0(7) . . ? C8 C9 C10 124.7(7) . . ? C9 C10 C11 120.2(7) . . ? C9 C10 H10 119.9 . . ? C11 C10 H10 119.9 . . ? C10 C11 C6 116.3(6) . . ? C10 C11 Pt1 130.2(5) . . ? C6 C11 Pt1 113.5(4) . . ? O1 C12 C13 118.7(6) . . ? O1 C12 C17 123.7(6) . . ? C13 C12 C17 117.5(6) . . ? C14 C13 C12 121.5(7) . . ? C14 C13 H13 119.2 . . ? C12 C13 H13 119.2 . . ? C13 C14 C15 120.9(7) . . ? C13 C14 H14 119.5 . . ? C15 C14 H14 119.5 . . ? C16 C15 C14 118.8(7) . . ? C16 C15 H15 120.6 . . ? C14 C15 H15 120.6 . . ? C15 C16 C17 122.2(7) . . ? C15 C16 H16 118.9 . . ? C17 C16 H16 118.9 . . ? C16 C17 C12 119.0(6) . . ? C16 C17 C18 117.8(6) . . ? C12 C17 C18 123.2(6) . . ? N2 C18 C17 130.1(6) . . ? N2 C18 H18 114.9 . . ? C17 C18 H18 114.9 . . ? C20 C19 C28 121.9(6) . . ? C20 C19 N2 118.9(6) . . ? C28 C19 N2 119.1(6) . . ? C19 C20 C21 120.4(7) . . ? C19 C20 H20 119.8 . . ? C21 C20 H20 119.8 . . ? C22 C21 C20 120.0(8) . . ? C22 C21 H21 120.0 . . ? C20 C21 H21 120.0 . . ? C21 C22 C23 121.3(7) . . ? C21 C22 H22 119.3 . . ? C23 C22 H22 119.3 . . ? C24 C23 C22 123.3(8) . . ? C24 C23 C28 117.0(8) . . ? C22 C23 C28 119.7(7) . . ? C25 C24 C23 122.8(8) . . ? C25 C24 H24 118.6 . . ? C23 C24 H24 118.6 . . ? C24 C25 C26 119.3(8) . . ? C24 C25 H25 120.4 . . ? C26 C25 H25 120.4 . . ? C27 C26 C25 121.1(8) . . ? C27 C26 H26 119.5 . . ? C25 C26 H26 119.5 . . ? C26 C27 C28 120.4(7) . . ? C26 C27 H27 119.8 . . ? C28 C27 H27 119.8 . . ? C27 C28 C23 119.5(6) . . ? C27 C28 C19 123.7(6) . . ? C23 C28 C19 116.8(6) . . ? C1 N1 C5 120.0(5) . . ? C1 N1 Pt1 122.9(4) . . ? C5 N1 Pt1 117.0(4) . . ? C18 N2 C19 113.0(5) . . ? C18 N2 Pt1 123.6(4) . . ? C19 N2 Pt1 123.4(4) . . ? C12 O1 Pt1 128.4(4) . . ? _diffrn_measured_fraction_theta_max 0.994 _diffrn_reflns_theta_full 27.48 _diffrn_measured_fraction_theta_full 0.994 _refine_diff_density_max 0.868 _refine_diff_density_min -1.593 _refine_diff_density_rms 0.173 # Attachment '- Pt(ppy)(L1).cif' data_ppyptl1 _database_code_depnum_ccdc_archive 'CCDC 808311' #TrackingRef '- Pt(ppy)(L1).cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C24 H18 N2 O Pt' _chemical_formula_weight 545.49 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' O O 0.0106 0.0060 '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' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M P2(1)/c 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 20.828(4) _cell_length_b 6.0006(12) _cell_length_c 15.175(3) _cell_angle_alpha 90.00 _cell_angle_beta 99.82(3) _cell_angle_gamma 90.00 _cell_volume 1868.8(6) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 1863 _cell_measurement_theta_min 1.9 _cell_measurement_theta_max 17.6 _exptl_crystal_description block _exptl_crystal_colour yellow _exptl_crystal_size_max 0.14 _exptl_crystal_size_mid 0.13 _exptl_crystal_size_min 0.12 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.939 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1048 _exptl_absorpt_coefficient_mu 7.525 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.4189 _exptl_absorpt_correction_T_max 0.4654 _exptl_absorpt_process_details 'SADABS; Bruker, 2000' _exptl_special_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 Smart Apex CCD' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 17106 _diffrn_reflns_av_R_equivalents 0.0513 _diffrn_reflns_av_sigmaI/netI 0.0440 _diffrn_reflns_limit_h_min -26 _diffrn_reflns_limit_h_max 27 _diffrn_reflns_limit_k_min -7 _diffrn_reflns_limit_k_max 6 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_limit_l_max 19 _diffrn_reflns_theta_min 3.05 _diffrn_reflns_theta_max 27.47 _reflns_number_total 4259 _reflns_number_gt 3549 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'SMART (Bruker, 2000)' _computing_cell_refinement SMART _computing_data_reduction 'SAINT (Bruker, 2000)' _computing_structure_solution 'SHELXTL (Bruker, 2000)' _computing_structure_refinement SHELXTL _computing_molecular_graphics SHELXTL _computing_publication_material SHELXTL _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _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^)+(0.0151P)^2^+1.5352P] 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 4259 _refine_ls_number_parameters 271 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0402 _refine_ls_R_factor_gt 0.0293 _refine_ls_wR_factor_ref 0.0551 _refine_ls_wR_factor_gt 0.0518 _refine_ls_goodness_of_fit_ref 1.037 _refine_ls_restrained_S_all 1.037 _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 0.276510(8) 0.52533(2) 0.122336(11) 0.03203(6) Uani 1 1 d . . . O1 O 0.35943(15) 0.5542(4) 0.2192(2) 0.0446(8) Uani 1 1 d . . . N1 N 0.23460(16) 0.7777(5) 0.1810(2) 0.0325(8) Uani 1 1 d . . . N2 N 0.31647(17) 0.2563(5) 0.0726(2) 0.0346(8) Uani 1 1 d . . . C1 C 0.1220(2) 0.6510(7) 0.1734(3) 0.0434(11) Uani 1 1 d . . . H1 H 0.1375 0.5126 0.1950 0.041(12) Uiso 1 1 d R . . C2 C 0.0560(2) 0.6912(8) 0.1540(4) 0.0540(13) Uani 1 1 d . . . H2 H 0.0268 0.5798 0.1633 0.055(14) Uiso 1 1 d R . . C3 C 0.0328(2) 0.8948(9) 0.1210(4) 0.0593(14) Uani 1 1 d . . . H3 H -0.0118 0.9204 0.1081 0.089(19) Uiso 1 1 d R . . C4 C 0.0756(2) 1.0604(8) 0.1070(3) 0.0529(13) Uani 1 1 d . . . H4 H 0.0597 1.1962 0.0830 0.061(15) Uiso 1 1 d R . . C5 C 0.1425(2) 1.0255(6) 0.1287(3) 0.0424(11) Uani 1 1 d . . . H5 H 0.1715 1.1395 0.1219 0.029(10) Uiso 1 1 d R . . C6 C 0.1653(2) 0.8192(6) 0.1604(3) 0.0340(9) Uani 1 1 d . . . C7 C 0.2668(2) 0.9098(6) 0.2410(3) 0.0369(10) Uani 1 1 d . . . H7 H 0.2423 1.0218 0.2617 0.049(14) Uiso 1 1 d R . . C8 C 0.33433(19) 0.9069(6) 0.2795(3) 0.0338(9) Uani 1 1 d . . . C9 C 0.3580(2) 1.0898(7) 0.3341(3) 0.0409(10) Uani 1 1 d . . . H9 H 0.3295 1.2042 0.3424 0.069(16) Uiso 1 1 d R . . C10 C 0.4215(2) 1.1029(7) 0.3748(3) 0.0474(12) Uani 1 1 d . . . H10 H 0.4361 1.2251 0.4103 0.036(11) Uiso 1 1 d R . . C11 C 0.4641(2) 0.9320(8) 0.3628(3) 0.0506(12) Uani 1 1 d . . . H11 H 0.5076 0.9412 0.3898 0.049(13) Uiso 1 1 d R . . C12 C 0.4426(2) 0.7478(7) 0.3109(3) 0.0465(12) Uani 1 1 d . . . H12 H 0.4718 0.6342 0.3043 0.061(15) Uiso 1 1 d R . . C13 C 0.3766(2) 0.7298(7) 0.2675(3) 0.0369(10) Uani 1 1 d . . . C14 C 0.2097(2) 0.4737(6) 0.0126(3) 0.0369(10) Uani 1 1 d . . . C15 C 0.1582(2) 0.6098(8) -0.0282(3) 0.0434(11) Uani 1 1 d . . . H15 H 0.1510 0.7455 -0.0020 0.030(11) Uiso 1 1 d R . . C16 C 0.1177(2) 0.5466(8) -0.1071(3) 0.0503(12) Uani 1 1 d . . . H16 H 0.0841 0.6408 -0.1326 0.035(12) Uiso 1 1 d R . . C17 C 0.1266(2) 0.3474(9) -0.1478(3) 0.0516(13) Uani 1 1 d . . . H17 H 0.0979 0.3034 -0.1986 0.060(15) Uiso 1 1 d R . . C18 C 0.1783(2) 0.2134(8) -0.1130(3) 0.0477(12) Uani 1 1 d . . . H18 H 0.1852 0.0798 -0.1410 0.028(10) Uiso 1 1 d R . . C19 C 0.2208(2) 0.2786(7) -0.0348(3) 0.0365(10) Uani 1 1 d . . . C20 C 0.2796(2) 0.1553(6) 0.0006(3) 0.0375(10) Uani 1 1 d . . . C21 C 0.3020(3) -0.0392(7) -0.0337(3) 0.0471(12) Uani 1 1 d . . . H21 H 0.2771 -0.1086 -0.0828 0.053(14) Uiso 1 1 d R . . C22 C 0.3608(2) -0.1289(7) 0.0045(3) 0.0482(12) Uani 1 1 d . . . H22 H 0.3755 -0.2597 -0.0181 0.041(12) Uiso 1 1 d R . . C23 C 0.3977(2) -0.0239(7) 0.0766(3) 0.0456(11) Uani 1 1 d . . . H23 H 0.4379 -0.0813 0.1027 0.028(10) Uiso 1 1 d R . . C24 C 0.3739(2) 0.1672(7) 0.1094(3) 0.0416(11) Uani 1 1 d . . . H24 H 0.3984 0.2371 0.1586 0.032(11) Uiso 1 1 d 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 Pt1 0.03599(10) 0.02865(9) 0.03153(9) -0.00128(7) 0.00595(7) -0.00227(7) O1 0.0470(18) 0.0365(15) 0.0461(19) -0.0128(14) -0.0042(15) 0.0037(14) N1 0.0342(19) 0.0299(16) 0.035(2) 0.0007(15) 0.0098(16) -0.0005(15) N2 0.041(2) 0.0297(16) 0.035(2) -0.0005(15) 0.0115(16) -0.0018(15) C1 0.047(3) 0.039(2) 0.046(3) -0.001(2) 0.010(2) -0.002(2) C2 0.042(3) 0.057(3) 0.065(4) -0.001(3) 0.012(3) -0.008(2) C3 0.037(3) 0.066(3) 0.071(4) -0.008(3) 0.000(3) 0.004(3) C4 0.056(3) 0.048(3) 0.050(3) 0.002(2) -0.004(2) 0.012(2) C5 0.050(3) 0.033(2) 0.044(3) -0.002(2) 0.009(2) -0.004(2) C6 0.039(2) 0.033(2) 0.031(2) -0.0016(18) 0.0092(19) 0.0010(18) C7 0.042(2) 0.0291(19) 0.041(3) -0.0091(19) 0.011(2) -0.0025(19) C8 0.035(2) 0.0307(19) 0.035(2) -0.0013(18) 0.0051(18) -0.0053(18) C9 0.045(3) 0.038(2) 0.043(3) -0.004(2) 0.015(2) -0.003(2) C10 0.052(3) 0.043(2) 0.048(3) -0.012(2) 0.009(2) -0.013(2) C11 0.039(3) 0.062(3) 0.051(3) -0.010(3) 0.006(2) -0.008(2) C12 0.041(3) 0.048(2) 0.049(3) -0.008(2) 0.003(2) 0.008(2) C13 0.041(2) 0.036(2) 0.034(2) 0.0034(19) 0.0059(19) -0.0005(19) C14 0.040(2) 0.038(2) 0.034(2) 0.0005(19) 0.0112(19) -0.0068(19) C15 0.048(3) 0.046(2) 0.036(2) 0.000(2) 0.007(2) -0.002(2) C16 0.044(3) 0.069(3) 0.037(3) 0.007(2) 0.004(2) -0.002(3) C17 0.046(3) 0.077(3) 0.031(3) -0.010(2) 0.005(2) -0.019(3) C18 0.050(3) 0.054(3) 0.040(3) -0.013(2) 0.009(2) -0.013(2) C19 0.042(3) 0.039(2) 0.030(2) 0.0003(19) 0.0107(19) -0.0116(19) C20 0.045(3) 0.036(2) 0.034(2) -0.0037(19) 0.014(2) -0.0143(19) C21 0.065(3) 0.038(2) 0.042(3) -0.007(2) 0.019(2) -0.008(2) C22 0.063(3) 0.034(2) 0.052(3) -0.003(2) 0.022(3) 0.006(2) C23 0.051(3) 0.040(2) 0.049(3) 0.001(2) 0.017(2) 0.004(2) C24 0.042(3) 0.042(2) 0.041(3) -0.004(2) 0.008(2) 0.000(2) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Pt1 C14 2.003(4) . ? Pt1 N2 2.021(3) . ? Pt1 N1 2.028(3) . ? Pt1 O1 2.075(3) . ? O1 C13 1.299(5) . ? N1 C7 1.303(5) . ? N1 C6 1.446(5) . ? N2 C24 1.341(5) . ? N2 C20 1.365(5) . ? C1 C2 1.377(6) . ? C1 C6 1.389(6) . ? C1 H1 0.9300 . ? C2 C3 1.376(7) . ? C2 H2 0.9300 . ? C3 C4 1.375(7) . ? C3 H3 0.9298 . ? C4 C5 1.392(6) . ? C4 H4 0.9300 . ? C5 C6 1.382(5) . ? C5 H5 0.9301 . ? C7 C8 1.429(5) . ? C7 H7 0.9300 . ? C8 C13 1.411(6) . ? C8 C9 1.412(6) . ? C9 C10 1.363(6) . ? C9 H9 0.9300 . ? C10 C11 1.389(6) . ? C10 H10 0.9300 . ? C11 C12 1.386(6) . ? C11 H11 0.9300 . ? C12 C13 1.423(6) . ? C12 H12 0.9300 . ? C14 C15 1.405(6) . ? C14 C19 1.414(6) . ? C15 C16 1.395(6) . ? C15 H15 0.9299 . ? C16 C17 1.373(7) . ? C16 H16 0.9300 . ? C17 C18 1.375(6) . ? C17 H17 0.9300 . ? C18 C19 1.408(6) . ? C18 H18 0.9300 . ? C19 C20 1.455(6) . ? C20 C21 1.391(6) . ? C21 C22 1.371(6) . ? C21 H21 0.9301 . ? C22 C23 1.377(6) . ? C22 H22 0.9299 . ? C23 C24 1.376(6) . ? C23 H23 0.9300 . ? C24 H24 0.9300 . ? 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 _geom_angle_publ_flag C14 Pt1 N2 80.69(15) . . ? C14 Pt1 N1 100.96(15) . . ? N2 Pt1 N1 174.95(13) . . ? C14 Pt1 O1 167.84(15) . . ? N2 Pt1 O1 89.15(12) . . ? N1 Pt1 O1 89.73(12) . . ? C13 O1 Pt1 125.7(2) . . ? C7 N1 C6 114.9(3) . . ? C7 N1 Pt1 123.5(3) . . ? C6 N1 Pt1 121.5(2) . . ? C24 N2 C20 119.7(4) . . ? C24 N2 Pt1 123.9(3) . . ? C20 N2 Pt1 116.3(3) . . ? C2 C1 C6 119.4(4) . . ? C2 C1 H1 120.3 . . ? C6 C1 H1 120.3 . . ? C3 C2 C1 120.5(5) . . ? C3 C2 H2 119.7 . . ? C1 C2 H2 119.8 . . ? C4 C3 C2 120.1(5) . . ? C4 C3 H3 119.9 . . ? C2 C3 H3 119.9 . . ? C3 C4 C5 120.2(5) . . ? C3 C4 H4 119.8 . . ? C5 C4 H4 119.9 . . ? C6 C5 C4 119.2(4) . . ? C6 C5 H5 120.4 . . ? C4 C5 H5 120.4 . . ? C5 C6 C1 120.5(4) . . ? C5 C6 N1 120.0(4) . . ? C1 C6 N1 119.5(4) . . ? N1 C7 C8 129.1(4) . . ? N1 C7 H7 115.4 . . ? C8 C7 H7 115.4 . . ? C13 C8 C9 119.8(4) . . ? C13 C8 C7 123.3(4) . . ? C9 C8 C7 116.8(4) . . ? C10 C9 C8 121.7(4) . . ? C10 C9 H9 119.2 . . ? C8 C9 H9 119.1 . . ? C9 C10 C11 119.4(4) . . ? C9 C10 H10 120.3 . . ? C11 C10 H10 120.3 . . ? C12 C11 C10 120.7(4) . . ? C12 C11 H11 119.6 . . ? C10 C11 H11 119.7 . . ? C11 C12 C13 121.1(4) . . ? C11 C12 H12 119.5 . . ? C13 C12 H12 119.4 . . ? O1 C13 C8 124.4(4) . . ? O1 C13 C12 118.3(4) . . ? C8 C13 C12 117.3(4) . . ? C15 C14 C19 115.8(4) . . ? C15 C14 Pt1 130.3(3) . . ? C19 C14 Pt1 113.6(3) . . ? C16 C15 C14 121.7(4) . . ? C16 C15 H15 119.2 . . ? C14 C15 H15 119.1 . . ? C17 C16 C15 121.0(5) . . ? C17 C16 H16 119.5 . . ? C15 C16 H16 119.5 . . ? C16 C17 C18 119.6(4) . . ? C16 C17 H17 120.2 . . ? C18 C17 H17 120.2 . . ? C17 C18 C19 120.0(4) . . ? C17 C18 H18 120.0 . . ? C19 C18 H18 120.0 . . ? C18 C19 C14 121.7(4) . . ? C18 C19 C20 122.6(4) . . ? C14 C19 C20 115.6(4) . . ? N2 C20 C21 119.6(4) . . ? N2 C20 C19 113.2(4) . . ? C21 C20 C19 127.1(4) . . ? C22 C21 C20 120.2(4) . . ? C22 C21 H21 119.9 . . ? C20 C21 H21 119.9 . . ? C21 C22 C23 119.5(4) . . ? C21 C22 H22 120.2 . . ? C23 C22 H22 120.2 . . ? C24 C23 C22 118.8(4) . . ? C24 C23 H23 120.6 . . ? C22 C23 H23 120.6 . . ? N2 C24 C23 122.2(4) . . ? N2 C24 H24 118.9 . . ? C23 C24 H24 118.9 . . ? _diffrn_measured_fraction_theta_max 0.995 _diffrn_reflns_theta_full 27.47 _diffrn_measured_fraction_theta_full 0.995 _refine_diff_density_max 0.735 _refine_diff_density_min -1.186 _refine_diff_density_rms 0.122 # Attachment '- Pt(ppy)(L2).cif' data_f90924c _database_code_depnum_ccdc_archive 'CCDC 808312' #TrackingRef '- Pt(ppy)(L2).cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C28 H20 N2 O Pt' _chemical_formula_weight 595.55 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' O O 0.0106 0.0060 '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' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M P2(1)/c 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 19.293(9) _cell_length_b 6.181(3) _cell_length_c 17.682(8) _cell_angle_alpha 90.00 _cell_angle_beta 93.298(6) _cell_angle_gamma 90.00 _cell_volume 2105.0(16) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 878 _cell_measurement_theta_min 2.308 _cell_measurement_theta_max 24.908 _exptl_crystal_description prism _exptl_crystal_colour orange _exptl_crystal_size_max 0.30 _exptl_crystal_size_mid 0.15 _exptl_crystal_size_min 0.15 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.879 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1152 _exptl_absorpt_coefficient_mu 6.690 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.2388 _exptl_absorpt_correction_T_max 0.4335 _exptl_absorpt_process_details sadabs _exptl_special_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 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% 4.53 _diffrn_reflns_number 9097 _diffrn_reflns_av_R_equivalents 0.0701 _diffrn_reflns_av_sigmaI/netI 0.0707 _diffrn_reflns_limit_h_min -23 _diffrn_reflns_limit_h_max 19 _diffrn_reflns_limit_k_min -7 _diffrn_reflns_limit_k_max 7 _diffrn_reflns_limit_l_min -21 _diffrn_reflns_limit_l_max 21 _diffrn_reflns_theta_min 2.11 _diffrn_reflns_theta_max 26.01 _reflns_number_total 4122 _reflns_number_gt 3066 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SHELXTL' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _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^)+(0.0346P)^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 constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 4122 _refine_ls_number_parameters 289 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0509 _refine_ls_R_factor_gt 0.0353 _refine_ls_wR_factor_ref 0.0791 _refine_ls_wR_factor_gt 0.0747 _refine_ls_goodness_of_fit_ref 0.893 _refine_ls_restrained_S_all 0.893 _refine_ls_shift/su_max 0.004 _refine_ls_shift/su_mean 0.001 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 0.199198(12) 0.88664(4) 0.100043(12) 0.03708(10) Uani 1 1 d . . . N1 N 0.2678(2) 1.1193(8) 0.1356(3) 0.0374(12) Uani 1 1 d . . . N2 N 0.1322(2) 0.6423(8) 0.0739(3) 0.0396(12) Uani 1 1 d . . . O1 O 0.1342(2) 0.9753(8) 0.1850(2) 0.0480(11) Uani 1 1 d . . . C1 C 0.1368(3) 1.1547(10) 0.2242(3) 0.0397(15) Uani 1 1 d . . . C2 C 0.0805(3) 1.2025(11) 0.2704(3) 0.0460(16) Uani 1 1 d . . . H2 H 0.0434 1.1066 0.2717 0.055 Uiso 1 1 calc R . . C3 C 0.0803(3) 1.3850(11) 0.3124(4) 0.0502(17) Uani 1 1 d . . . H3 H 0.0428 1.4115 0.3418 0.060 Uiso 1 1 calc R . . C4 C 0.1338(4) 1.5343(12) 0.3133(4) 0.0545(18) Uani 1 1 d . . . H4 H 0.1324 1.6604 0.3418 0.065 Uiso 1 1 calc R . . C5 C 0.1893(3) 1.4883(11) 0.2700(3) 0.0464(16) Uani 1 1 d . . . H5 H 0.2262 1.5851 0.2706 0.056 Uiso 1 1 calc R . . C6 C 0.1923(3) 1.3011(11) 0.2250(3) 0.0414(15) Uani 1 1 d . . . C7 C 0.2542(3) 1.2702(11) 0.1838(3) 0.0411(15) Uani 1 1 d . . . H7 H 0.2890 1.3724 0.1930 0.049 Uiso 1 1 calc R . . C8 C 0.3383(3) 1.1351(10) 0.1123(3) 0.0367(14) Uani 1 1 d . . . C9 C 0.3866(3) 0.9725(10) 0.1371(3) 0.0355(14) Uani 1 1 d . . . C10 C 0.3713(3) 0.8008(10) 0.1874(3) 0.0424(15) Uani 1 1 d . . . H10 H 0.3268 0.7896 0.2047 0.051 Uiso 1 1 calc R . . C11 C 0.4201(4) 0.6540(11) 0.2104(4) 0.0496(17) Uani 1 1 d . . . H11 H 0.4086 0.5411 0.2422 0.059 Uiso 1 1 calc R . . C12 C 0.4884(4) 0.6719(13) 0.1863(4) 0.0581(19) Uani 1 1 d . . . H12 H 0.5221 0.5731 0.2034 0.070 Uiso 1 1 calc R . . C13 C 0.5052(3) 0.8323(12) 0.1382(4) 0.0501(17) Uani 1 1 d . . . H13 H 0.5498 0.8376 0.1211 0.060 Uiso 1 1 calc R . . C14 C 0.4561(3) 0.9929(11) 0.1133(3) 0.0404(15) Uani 1 1 d . . . C15 C 0.4734(3) 1.1672(11) 0.0669(3) 0.0477(17) Uani 1 1 d . . . H15 H 0.5183 1.1780 0.0506 0.057 Uiso 1 1 calc R . . C16 C 0.4257(4) 1.3200(11) 0.0455(4) 0.0496(17) Uani 1 1 d . . . H16 H 0.4381 1.4358 0.0156 0.059 Uiso 1 1 calc R . . C17 C 0.3575(3) 1.3029(10) 0.0687(4) 0.0451(16) Uani 1 1 d . . . H17 H 0.3250 1.4081 0.0539 0.054 Uiso 1 1 calc R . . C18 C 0.2435(3) 0.7700(11) 0.0084(3) 0.0413(15) Uani 1 1 d . . . C19 C 0.2999(3) 0.8421(12) -0.0316(3) 0.0514(18) Uani 1 1 d . . . H19 H 0.3235 0.9656 -0.0146 0.062 Uiso 1 1 calc R . . C20 C 0.3220(4) 0.7390(15) -0.0949(4) 0.064(2) Uani 1 1 d . . . H20 H 0.3585 0.7965 -0.1205 0.077 Uiso 1 1 calc R . . C21 C 0.2903(4) 0.5515(14) -0.1204(4) 0.061(2) Uani 1 1 d . . . H21 H 0.3064 0.4793 -0.1621 0.073 Uiso 1 1 calc R . . C22 C 0.2347(4) 0.4711(13) -0.0840(4) 0.0559(19) Uani 1 1 d . . . H22 H 0.2122 0.3461 -0.1015 0.067 Uiso 1 1 calc R . . C23 C 0.2123(3) 0.5806(10) -0.0201(3) 0.0427(16) Uani 1 1 d . . . C24 C 0.1500(3) 0.5074(11) 0.0179(3) 0.0461(16) Uani 1 1 d . . . C25 C 0.1129(4) 0.3168(11) 0.0032(4) 0.0537(18) Uani 1 1 d . . . H25 H 0.1267 0.2200 -0.0333 0.064 Uiso 1 1 calc R . . C26 C 0.0558(4) 0.2747(12) 0.0436(4) 0.060(2) Uani 1 1 d . . . H26 H 0.0304 0.1484 0.0347 0.072 Uiso 1 1 calc R . . C27 C 0.0363(4) 0.4181(11) 0.0968(4) 0.0528(18) Uani 1 1 d . . . H27 H -0.0036 0.3946 0.1228 0.063 Uiso 1 1 calc R . . C28 C 0.0765(3) 0.5979(11) 0.1114(4) 0.0472(16) Uani 1 1 d . . . H28 H 0.0641 0.6926 0.1492 0.057 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 Pt1 0.02997(15) 0.04125(16) 0.03972(14) -0.00051(12) -0.00071(9) -0.00035(12) N1 0.024(3) 0.043(3) 0.045(3) -0.009(2) 0.002(2) -0.002(2) N2 0.030(3) 0.045(3) 0.044(3) -0.005(3) -0.001(2) -0.004(2) O1 0.039(3) 0.054(3) 0.053(3) -0.001(2) 0.015(2) -0.010(2) C1 0.041(4) 0.040(4) 0.037(3) 0.002(3) -0.004(3) 0.003(3) C2 0.038(4) 0.058(4) 0.043(4) -0.003(3) 0.009(3) -0.006(3) C3 0.039(4) 0.068(5) 0.045(4) -0.002(4) 0.010(3) 0.009(4) C4 0.057(5) 0.055(4) 0.052(4) -0.013(4) 0.007(4) 0.006(4) C5 0.041(4) 0.045(4) 0.053(4) -0.002(3) 0.001(3) -0.010(3) C6 0.035(4) 0.044(4) 0.045(3) -0.001(3) 0.001(3) -0.002(3) C7 0.028(3) 0.047(4) 0.048(4) 0.003(3) 0.000(3) -0.004(3) C8 0.033(3) 0.039(4) 0.038(3) -0.008(3) 0.002(3) -0.003(3) C9 0.029(3) 0.044(4) 0.033(3) -0.004(3) -0.002(3) 0.000(3) C10 0.037(4) 0.046(4) 0.044(3) -0.001(3) -0.002(3) -0.007(3) C11 0.049(4) 0.048(4) 0.051(4) 0.014(3) -0.005(3) 0.011(3) C12 0.056(5) 0.060(5) 0.057(4) -0.005(4) -0.009(4) 0.014(4) C13 0.037(4) 0.063(5) 0.050(4) -0.010(4) 0.002(3) 0.007(3) C14 0.032(4) 0.051(4) 0.038(3) -0.007(3) 0.002(3) 0.000(3) C15 0.037(4) 0.056(4) 0.051(4) -0.009(3) 0.011(3) -0.008(3) C16 0.052(5) 0.045(4) 0.053(4) 0.002(3) 0.018(3) -0.009(4) C17 0.041(4) 0.041(4) 0.053(4) 0.007(3) 0.001(3) 0.002(3) C18 0.036(4) 0.054(4) 0.033(3) -0.001(3) -0.005(3) 0.011(3) C19 0.040(4) 0.073(5) 0.042(4) -0.007(4) 0.003(3) -0.009(4) C20 0.053(5) 0.091(7) 0.048(4) 0.000(4) 0.007(4) -0.007(4) C21 0.057(5) 0.084(6) 0.042(4) -0.015(4) 0.007(4) 0.003(4) C22 0.052(5) 0.066(5) 0.049(4) -0.012(4) -0.002(4) 0.002(4) C23 0.031(4) 0.052(4) 0.043(3) -0.002(3) -0.007(3) 0.011(3) C24 0.048(4) 0.046(4) 0.042(4) 0.002(3) -0.014(3) 0.001(3) C25 0.064(5) 0.045(4) 0.051(4) -0.003(3) -0.006(4) 0.001(4) C26 0.061(5) 0.058(5) 0.060(5) 0.002(4) -0.009(4) -0.021(4) C27 0.044(4) 0.063(5) 0.051(4) 0.001(4) -0.004(3) -0.007(4) C28 0.038(4) 0.058(4) 0.045(3) -0.004(3) -0.004(3) -0.004(3) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Pt1 C18 2.009(6) . ? Pt1 N2 2.023(5) . ? Pt1 N1 2.029(5) . ? Pt1 O1 2.084(4) . ? N1 C7 1.300(7) . ? N1 C8 1.448(7) . ? N2 C28 1.325(8) . ? N2 C24 1.354(8) . ? O1 C1 1.308(7) . ? C1 C6 1.400(8) . ? C1 C2 1.429(8) . ? C2 C3 1.350(9) . ? C3 C4 1.383(9) . ? C4 C5 1.381(9) . ? C5 C6 1.406(9) . ? C6 C7 1.448(8) . ? C8 C17 1.356(8) . ? C8 C9 1.423(8) . ? C9 C10 1.427(8) . ? C9 C14 1.433(8) . ? C10 C11 1.354(8) . ? C11 C12 1.414(9) . ? C12 C13 1.357(9) . ? C13 C14 1.425(9) . ? C14 C15 1.406(9) . ? C15 C16 1.357(9) . ? C16 C17 1.404(8) . ? C18 C23 1.397(9) . ? C18 C19 1.405(8) . ? C19 C20 1.375(9) . ? C20 C21 1.375(11) . ? C21 C22 1.375(9) . ? C22 C23 1.407(8) . ? C23 C24 1.481(9) . ? C24 C25 1.395(9) . ? C25 C26 1.373(9) . ? C26 C27 1.361(9) . ? C27 C28 1.371(8) . ? 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 _geom_angle_publ_flag C18 Pt1 N2 81.0(2) . . ? C18 Pt1 N1 101.8(2) . . ? N2 Pt1 N1 174.81(19) . . ? C18 Pt1 O1 167.7(2) . . ? N2 Pt1 O1 87.60(18) . . ? N1 Pt1 O1 89.92(18) . . ? C7 N1 C8 111.5(5) . . ? C7 N1 Pt1 124.0(4) . . ? C8 N1 Pt1 124.5(4) . . ? C28 N2 C24 119.0(5) . . ? C28 N2 Pt1 124.5(4) . . ? C24 N2 Pt1 116.2(4) . . ? C1 O1 Pt1 126.8(4) . . ? O1 C1 C6 124.0(6) . . ? O1 C1 C2 118.1(6) . . ? C6 C1 C2 117.8(6) . . ? C3 C2 C1 120.8(6) . . ? C2 C3 C4 122.6(6) . . ? C5 C4 C3 117.2(7) . . ? C4 C5 C6 122.7(6) . . ? C1 C6 C5 118.8(6) . . ? C1 C6 C7 124.1(6) . . ? C5 C6 C7 117.1(6) . . ? N1 C7 C6 128.9(6) . . ? C17 C8 C9 121.3(6) . . ? C17 C8 N1 120.4(5) . . ? C9 C8 N1 118.3(5) . . ? C8 C9 C10 124.2(5) . . ? C8 C9 C14 117.0(5) . . ? C10 C9 C14 118.7(6) . . ? C11 C10 C9 121.4(6) . . ? C10 C11 C12 120.1(6) . . ? C13 C12 C11 120.4(7) . . ? C12 C13 C14 121.7(6) . . ? C15 C14 C13 122.6(6) . . ? C15 C14 C9 119.8(6) . . ? C13 C14 C9 117.6(6) . . ? C16 C15 C14 121.0(6) . . ? C15 C16 C17 119.9(6) . . ? C8 C17 C16 121.0(6) . . ? C23 C18 C19 114.5(6) . . ? C23 C18 Pt1 113.4(5) . . ? C19 C18 Pt1 132.1(5) . . ? C20 C19 C18 123.2(7) . . ? C19 C20 C21 120.4(7) . . ? C22 C21 C20 119.6(7) . . ? C21 C22 C23 119.1(7) . . ? C18 C23 C22 123.2(6) . . ? C18 C23 C24 115.9(6) . . ? C22 C23 C24 120.8(6) . . ? N2 C24 C25 120.5(6) . . ? N2 C24 C23 112.9(6) . . ? C25 C24 C23 126.4(6) . . ? C26 C25 C24 118.8(7) . . ? C27 C26 C25 119.9(7) . . ? C26 C27 C28 118.8(7) . . ? N2 C28 C27 122.7(6) . . ? _diffrn_measured_fraction_theta_max 0.994 _diffrn_reflns_theta_full 26.01 _diffrn_measured_fraction_theta_full 0.994 _refine_diff_density_max 1.323 _refine_diff_density_min -1.437 _refine_diff_density_rms 0.142 # Attachment '- Pt(ppy)(L3).cif' data_290915b_0m _database_code_depnum_ccdc_archive 'CCDC 808313' #TrackingRef '- Pt(ppy)(L3).cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C21 H20 N2 O Pt' _chemical_formula_weight 511.48 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' 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' O O 0.0106 0.0060 '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 _symmetry_space_group_name_H-M P2(1) loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z' _cell_length_a 9.5801(7) _cell_length_b 8.9412(6) _cell_length_c 11.6254(8) _cell_angle_alpha 90.00 _cell_angle_beta 114.2210(10) _cell_angle_gamma 90.00 _cell_volume 908.14(11) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 2248 _cell_measurement_theta_min 2.3 _cell_measurement_theta_max 23.8 _exptl_crystal_description block _exptl_crystal_colour brown _exptl_crystal_size_max 0.15 _exptl_crystal_size_mid 0.14 _exptl_crystal_size_min 0.13 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.870 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 492 _exptl_absorpt_coefficient_mu 7.736 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.3899 _exptl_absorpt_correction_T_max 0.4329 _exptl_absorpt_process_details 'SADABS; Bruker, 2000' _exptl_special_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 Smart Apex CCD' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 5621 _diffrn_reflns_av_R_equivalents 0.0265 _diffrn_reflns_av_sigmaI/netI 0.0677 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_l_min -9 _diffrn_reflns_limit_l_max 15 _diffrn_reflns_theta_min 2.33 _diffrn_reflns_theta_max 28.20 _reflns_number_total 4011 _reflns_number_gt 3458 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'SMART (Bruker, 2000)' _computing_cell_refinement SMART _computing_data_reduction 'SAINT (Bruker, 2000)' _computing_structure_solution 'SHELXTL (Bruker, 2000)' _computing_structure_refinement SHELXTL _computing_molecular_graphics SHELXTL _computing_publication_material SHELXTL _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _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^)+(0.0102P)^2^+0.5039P] 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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.038(18) _chemical_absolute_configuration rmad _refine_ls_number_reflns 4011 _refine_ls_number_parameters 226 _refine_ls_number_restraints 1 _refine_ls_R_factor_all 0.0427 _refine_ls_R_factor_gt 0.0341 _refine_ls_wR_factor_ref 0.0796 _refine_ls_wR_factor_gt 0.0682 _refine_ls_goodness_of_fit_ref 1.101 _refine_ls_restrained_S_all 1.101 _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 1.02119(3) 0.24629(8) 0.21059(2) 0.03104(9) Uani 1 1 d . . . C1 C 1.2495(8) 0.230(2) 0.2798(7) 0.034(3) Uani 1 1 d . . . C2 C 1.3534(9) 0.261(2) 0.2278(8) 0.046(3) Uani 1 1 d . . . H2 H 1.3178 0.3026 0.1475 0.055 Uiso 1 1 calc R . . C3 C 1.5098(9) 0.232(3) 0.2924(9) 0.051(3) Uani 1 1 d . . . H3 H 1.5757 0.2563 0.2547 0.061 Uiso 1 1 calc R . . C4 C 1.5680(11) 0.1684(11) 0.4093(10) 0.050(3) Uani 1 1 d . . . H4 H 1.6729 0.1547 0.4535 0.060 Uiso 1 1 calc R . . C5 C 1.4678(12) 0.1254(13) 0.4601(11) 0.055(3) Uani 1 1 d . . . H5 H 1.5048 0.0784 0.5383 0.066 Uiso 1 1 calc R . . C6 C 1.3108(9) 0.1513(10) 0.3958(8) 0.035(2) Uani 1 1 d . . . C7 C 1.2019(11) 0.0865(11) 0.4394(8) 0.036(2) Uani 1 1 d . . . C8 C 1.2313(13) 0.0086(12) 0.5497(10) 0.052(3) Uani 1 1 d . . . H8 H 1.3317 -0.0027 0.6086 0.062 Uiso 1 1 calc R . . C9 C 1.1148(13) -0.0519(13) 0.5735(11) 0.054(3) Uani 1 1 d . . . H9 H 1.1355 -0.1034 0.6483 0.065 Uiso 1 1 calc R . . C10 C 0.9649(12) -0.0355(15) 0.4846(11) 0.051(3) Uani 1 1 d . . . H10 H 0.8834 -0.0755 0.4983 0.061 Uiso 1 1 calc R . . C11 C 0.9407(12) 0.0427(11) 0.3745(10) 0.044(2) Uani 1 1 d . . . H11 H 0.8412 0.0528 0.3136 0.052 Uiso 1 1 calc R . . C12 C 0.6897(8) 0.248(3) 0.0335(7) 0.0431(18) Uani 1 1 d . . . C13 C 0.5523(13) 0.1621(14) -0.0106(12) 0.065(3) Uani 1 1 d . . . H13 H 0.5345 0.0942 0.0424 0.079 Uiso 1 1 calc R . . C14 C 0.4443(12) 0.1813(14) -0.1355(12) 0.066(4) Uani 1 1 d . . . H14 H 0.3541 0.1260 -0.1660 0.079 Uiso 1 1 calc R . . C15 C 0.4728(12) 0.2829(15) -0.2126(11) 0.067(5) Uani 1 1 d . . . H15 H 0.4009 0.2956 -0.2951 0.080 Uiso 1 1 calc R . . C16 C 0.6054(12) 0.3655(13) -0.1702(10) 0.055(3) Uani 1 1 d . . . H16 H 0.6205 0.4363 -0.2225 0.065 Uiso 1 1 calc R . . C17 C 0.7180(10) 0.3428(11) -0.0478(8) 0.040(2) Uani 1 1 d . . . C18 C 0.8536(10) 0.4310(11) -0.0114(8) 0.041(2) Uani 1 1 d . . . H18 H 0.8480 0.5119 -0.0633 0.050 Uiso 1 1 calc R . . C19 C 1.0974(12) 0.5338(13) 0.1085(11) 0.058(3) Uani 1 1 d . . . H19A H 1.0618 0.6024 0.0376 0.069 Uiso 1 1 d R . . H19B H 1.1936 0.4914 0.1152 0.069 Uiso 1 1 d R . . C20 C 1.1255(16) 0.6182(16) 0.2292(13) 0.077(4) Uani 1 1 d . . . H20A H 1.1482 0.5470 0.2975 0.092 Uiso 1 1 d R . . H20B H 1.2152 0.6808 0.2496 0.092 Uiso 1 1 d R . . C21 C 0.9985(17) 0.709(3) 0.2226(15) 0.116(10) Uani 1 1 d . . . H21A H 0.9824 0.7875 0.1622 0.173 Uiso 1 1 d R . . H21B H 1.0224 0.7516 0.3042 0.173 Uiso 1 1 d R . . H21C H 0.9072 0.6495 0.1979 0.173 Uiso 1 1 d R . . N1 N 1.0538(8) 0.1032(8) 0.3532(7) 0.0361(17) Uani 1 1 d . . . N2 N 0.9837(9) 0.4130(9) 0.0847(7) 0.0408(19) Uani 1 1 d . . . O1 O 0.7882(6) 0.2215(16) 0.1535(5) 0.045(3) 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 0.03103(14) 0.03484(15) 0.02756(14) 0.0002(4) 0.01233(10) -0.0014(4) C1 0.029(3) 0.032(8) 0.037(4) -0.003(6) 0.010(3) -0.011(5) C2 0.044(4) 0.053(9) 0.043(4) -0.009(7) 0.021(3) 0.000(7) C3 0.040(4) 0.062(10) 0.055(5) -0.004(9) 0.024(4) -0.006(9) C4 0.031(5) 0.064(7) 0.045(6) -0.004(5) 0.008(4) -0.009(5) C5 0.057(7) 0.064(8) 0.049(7) 0.002(5) 0.026(5) -0.001(6) C6 0.027(4) 0.045(6) 0.022(4) -0.004(4) 0.000(3) 0.000(4) C7 0.051(5) 0.037(5) 0.025(4) 0.001(4) 0.019(4) 0.002(4) C8 0.059(7) 0.048(7) 0.047(6) 0.007(5) 0.020(5) 0.007(5) C9 0.062(7) 0.053(7) 0.041(6) 0.008(5) 0.015(6) -0.002(6) C10 0.047(8) 0.063(9) 0.047(7) 0.006(6) 0.024(6) -0.003(5) C11 0.041(5) 0.042(6) 0.049(6) 0.003(5) 0.021(5) -0.002(5) C12 0.031(3) 0.054(5) 0.042(4) -0.002(12) 0.012(3) 0.002(11) C13 0.055(7) 0.080(9) 0.063(8) -0.003(6) 0.026(6) -0.008(6) C14 0.037(6) 0.090(10) 0.056(7) -0.002(6) 0.003(5) -0.013(5) C15 0.063(7) 0.069(13) 0.052(7) -0.010(6) 0.007(5) 0.011(6) C16 0.055(6) 0.057(7) 0.046(6) -0.001(5) 0.014(5) 0.006(6) C17 0.037(5) 0.051(6) 0.027(5) 0.001(4) 0.009(4) 0.012(4) C18 0.034(5) 0.049(6) 0.026(5) 0.002(4) -0.002(4) 0.004(4) C19 0.058(7) 0.055(8) 0.062(7) 0.020(6) 0.026(6) -0.006(5) C20 0.082(9) 0.072(10) 0.071(9) 0.003(7) 0.027(7) -0.014(8) C21 0.121(12) 0.12(3) 0.119(13) -0.012(12) 0.061(10) 0.006(12) N1 0.034(4) 0.033(4) 0.045(5) 0.001(3) 0.021(4) 0.001(3) N2 0.051(5) 0.032(4) 0.043(5) 0.001(3) 0.023(4) -0.004(4) O1 0.034(3) 0.061(9) 0.043(3) -0.002(4) 0.019(2) -0.002(4) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Pt1 C1 2.003(7) . ? Pt1 N1 2.014(7) . ? Pt1 N2 2.015(8) . ? Pt1 O1 2.063(5) . ? C1 C2 1.387(13) . ? C1 C6 1.418(15) . ? C2 C3 1.398(12) . ? C2 H2 0.9300 . ? C3 C4 1.363(17) . ? C3 H3 0.9300 . ? C4 C5 1.373(15) . ? C4 H4 0.9300 . ? C5 C6 1.397(13) . ? C5 H5 0.9300 . ? C6 C7 1.453(12) . ? C7 N1 1.369(11) . ? C7 C8 1.384(13) . ? C8 C9 1.367(15) . ? C8 H8 0.9300 . ? C9 C10 1.390(16) . ? C9 H9 0.9300 . ? C10 C11 1.392(15) . ? C10 H10 0.9300 . ? C11 N1 1.322(12) . ? C11 H11 0.9300 . ? C12 O1 1.346(10) . ? C12 C17 1.376(19) . ? C12 C13 1.427(18) . ? C13 C14 1.405(15) . ? C13 H13 0.9300 . ? C14 C15 1.380(17) . ? C14 H14 0.9300 . ? C15 C16 1.374(15) . ? C15 H15 0.9300 . ? C16 C17 1.403(12) . ? C16 H16 0.9300 . ? C17 C18 1.427(13) . ? C18 N2 1.298(10) . ? C18 H18 0.9300 . ? C19 N2 1.478(12) . ? C19 C20 1.516(17) . ? C19 H19A 0.9700 . ? C19 H19B 0.9700 . ? C20 C21 1.44(2) . ? C20 H20A 0.9700 . ? C20 H20B 0.9700 . ? C21 H21A 0.9600 . ? C21 H21B 0.9600 . ? C21 H21C 0.9600 . ? 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 _geom_angle_publ_flag C1 Pt1 N1 81.3(5) . . ? C1 Pt1 N2 100.7(5) . . ? N1 Pt1 N2 171.4(3) . . ? C1 Pt1 O1 168.8(8) . . ? N1 Pt1 O1 88.8(3) . . ? N2 Pt1 O1 89.9(4) . . ? C2 C1 C6 115.0(9) . . ? C2 C1 Pt1 132.1(8) . . ? C6 C1 Pt1 112.1(7) . . ? C1 C2 C3 122.1(11) . . ? C1 C2 H2 119.0 . . ? C3 C2 H2 119.0 . . ? C4 C3 C2 121.6(10) . . ? C4 C3 H3 119.2 . . ? C2 C3 H3 119.2 . . ? C3 C4 C5 118.2(9) . . ? C3 C4 H4 120.9 . . ? C5 C4 H4 120.9 . . ? C4 C5 C6 120.9(10) . . ? C4 C5 H5 119.5 . . ? C6 C5 H5 119.5 . . ? C5 C6 C1 121.7(9) . . ? C5 C6 C7 121.1(9) . . ? C1 C6 C7 117.0(7) . . ? N1 C7 C8 119.3(9) . . ? N1 C7 C6 112.2(7) . . ? C8 C7 C6 128.5(9) . . ? C9 C8 C7 121.0(10) . . ? C9 C8 H8 119.5 . . ? C7 C8 H8 119.5 . . ? C8 C9 C10 119.2(11) . . ? C8 C9 H9 120.4 . . ? C10 C9 H9 120.4 . . ? C9 C10 C11 117.9(10) . . ? C9 C10 H10 121.0 . . ? C11 C10 H10 121.0 . . ? N1 C11 C10 122.6(9) . . ? N1 C11 H11 118.7 . . ? C10 C11 H11 118.7 . . ? O1 C12 C17 124.7(12) . . ? O1 C12 C13 115.3(15) . . ? C17 C12 C13 119.8(8) . . ? C14 C13 C12 119.1(12) . . ? C14 C13 H13 120.5 . . ? C12 C13 H13 120.5 . . ? C15 C14 C13 119.5(11) . . ? C15 C14 H14 120.2 . . ? C13 C14 H14 120.2 . . ? C16 C15 C14 121.4(11) . . ? C16 C15 H15 119.3 . . ? C14 C15 H15 119.3 . . ? C15 C16 C17 120.0(11) . . ? C15 C16 H16 120.0 . . ? C17 C16 H16 120.0 . . ? C12 C17 C16 119.9(9) . . ? C12 C17 C18 123.2(8) . . ? C16 C17 C18 116.7(9) . . ? N2 C18 C17 128.5(9) . . ? N2 C18 H18 115.7 . . ? C17 C18 H18 115.7 . . ? N2 C19 C20 112.0(9) . . ? N2 C19 H19A 109.2 . . ? C20 C19 H19A 109.8 . . ? N2 C19 H19B 109.4 . . ? C20 C19 H19B 108.5 . . ? H19A C19 H19B 107.9 . . ? C21 C20 C19 113.9(12) . . ? C21 C20 H20A 108.3 . . ? C19 C20 H20A 109.0 . . ? C21 C20 H20B 109.5 . . ? C19 C20 H20B 108.4 . . ? H20A C20 H20B 107.5 . . ? C20 C21 H21A 109.3 . . ? C20 C21 H21B 108.6 . . ? H21A C21 H21B 109.5 . . ? C20 C21 H21C 110.6 . . ? H21A C21 H21C 109.5 . . ? H21B C21 H21C 109.5 . . ? C11 N1 C7 120.1(8) . . ? C11 N1 Pt1 123.5(6) . . ? C7 N1 Pt1 115.8(6) . . ? C18 N2 C19 116.3(8) . . ? C18 N2 Pt1 122.6(7) . . ? C19 N2 Pt1 120.5(6) . . ? C12 O1 Pt1 121.3(6) . . ? _diffrn_measured_fraction_theta_max 0.968 _diffrn_reflns_theta_full 28.20 _diffrn_measured_fraction_theta_full 0.968 _refine_diff_density_max 0.756 _refine_diff_density_min -1.122 _refine_diff_density_rms 0.161 # Attachment '- Pt(ppy)(L4).cif' data_90714em _database_code_depnum_ccdc_archive 'CCDC 808314' #TrackingRef '- Pt(ppy)(L4).cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C28 H20 N2 O Pt' _chemical_formula_weight 595.55 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' Pt Pt -1.7033 8.3905 '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' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M P2(1)/c 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 8.8439(8) _cell_length_b 29.671(3) _cell_length_c 8.2022(8) _cell_angle_alpha 90.00 _cell_angle_beta 101.712(2) _cell_angle_gamma 90.00 _cell_volume 2107.5(4) _cell_formula_units_Z 4 _cell_measurement_temperature 291(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description block _exptl_crystal_colour brown _exptl_crystal_size_max 0.25 _exptl_crystal_size_mid 0.23 _exptl_crystal_size_min 0.22 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.877 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1152 _exptl_absorpt_coefficient_mu 6.682 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.2859 _exptl_absorpt_correction_T_max 0.3211 _exptl_absorpt_process_details 'SADABS; Bruker, 2000' _exptl_special_details ; ? ; _diffrn_ambient_temperature 291(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 Apex CCD' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 12447 _diffrn_reflns_av_R_equivalents 0.0484 _diffrn_reflns_av_sigmaI/netI 0.0554 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min -37 _diffrn_reflns_limit_k_max 39 _diffrn_reflns_limit_l_min -7 _diffrn_reflns_limit_l_max 10 _diffrn_reflns_theta_min 2.35 _diffrn_reflns_theta_max 28.28 _reflns_number_total 4900 _reflns_number_gt 4258 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'SMART (Bruker, 2000)' _computing_cell_refinement SMART _computing_data_reduction 'SAINT (Bruker, 2000)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics SHELXTL _computing_publication_material SHELXTL _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _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^)+(0.0410P)^2^+4.2984P] 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 4900 _refine_ls_number_parameters 289 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0473 _refine_ls_R_factor_gt 0.0399 _refine_ls_wR_factor_ref 0.0962 _refine_ls_wR_factor_gt 0.0929 _refine_ls_goodness_of_fit_ref 1.039 _refine_ls_restrained_S_all 1.039 _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 0.43576(2) 0.153858(6) 0.19979(2) 0.02916(9) Uani 1 1 d . . . C1 C 0.6356(6) 0.08243(19) 0.3946(7) 0.0344(12) Uani 1 1 d . . . C2 C 0.7687(7) 0.0692(2) 0.5115(8) 0.0441(14) Uani 1 1 d . . . H2 H 0.8258 0.0910 0.5786 0.053 Uiso 1 1 calc R . . C3 C 0.8155(7) 0.0257(2) 0.5287(8) 0.0451(14) Uani 1 1 d . . . H3 H 0.9034 0.0186 0.6077 0.054 Uiso 1 1 calc R . . C4 C 0.7360(7) -0.00878(19) 0.4317(7) 0.0363(12) Uani 1 1 d . . . C5 C 0.7870(8) -0.0532(2) 0.4485(8) 0.0466(15) Uani 1 1 d . . . H5 H 0.8755 -0.0601 0.5272 0.056 Uiso 1 1 calc R . . C6 C 0.7107(8) -0.0869(2) 0.3527(9) 0.0512(17) Uani 1 1 d . . . H6 H 0.7446 -0.1166 0.3680 0.061 Uiso 1 1 calc R . . C7 C 0.5815(8) -0.0762(2) 0.2317(10) 0.0525(16) Uani 1 1 d . . . H7 H 0.5306 -0.0988 0.1631 0.063 Uiso 1 1 calc R . . C8 C 0.5284(7) -0.03283(18) 0.2124(8) 0.0414(13) Uani 1 1 d . . . H8 H 0.4422 -0.0263 0.1302 0.050 Uiso 1 1 calc R . . C9 C 0.6015(6) 0.00201(19) 0.3142(7) 0.0340(12) Uani 1 1 d . . . C10 C 0.5452(6) 0.04869(18) 0.3010(7) 0.0328(12) Uani 1 1 d . . . C11 C 0.3905(6) 0.05644(17) 0.2203(6) 0.0297(11) Uani 1 1 d . . . H11 H 0.3294 0.0309 0.1942 0.036 Uiso 1 1 calc R . . C12 C 0.1567(6) 0.09326(16) 0.1312(6) 0.0297(11) Uani 1 1 d . . . C13 C 0.0811(7) 0.06318(18) 0.0158(7) 0.0384(13) Uani 1 1 d . . . H13 H 0.1375 0.0434 -0.0367 0.046 Uiso 1 1 calc R . . C14 C -0.0786(7) 0.0621(2) -0.0228(8) 0.0482(15) Uani 1 1 d . . . H14 H -0.1293 0.0417 -0.1016 0.058 Uiso 1 1 calc R . . C15 C -0.1614(7) 0.0908(2) 0.0548(9) 0.0491(16) Uani 1 1 d . . . H15 H -0.2687 0.0897 0.0301 0.059 Uiso 1 1 calc R . . C16 C -0.0860(7) 0.1216(2) 0.1707(8) 0.0463(15) Uani 1 1 d . . . H16 H -0.1427 0.1416 0.2220 0.056 Uiso 1 1 calc R . . C17 C 0.0727(6) 0.12257(18) 0.2094(7) 0.0352(12) Uani 1 1 d . . . H17 H 0.1235 0.1429 0.2881 0.042 Uiso 1 1 calc R . . C18 C 0.2967(6) 0.18883(17) 0.0255(6) 0.0317(11) Uani 1 1 d . . . C19 C 0.1752(7) 0.17502(19) -0.1011(7) 0.0397(13) Uani 1 1 d . . . H19 H 0.1527 0.1444 -0.1141 0.048 Uiso 1 1 calc R . . C20 C 0.0875(7) 0.2055(2) -0.2075(8) 0.0467(15) Uani 1 1 d . . . H20 H 0.0071 0.1950 -0.2901 0.056 Uiso 1 1 calc R . . C21 C 0.1168(8) 0.2509(2) -0.1934(8) 0.0501(16) Uani 1 1 d . . . H21 H 0.0553 0.2712 -0.2639 0.060 Uiso 1 1 calc R . . C22 C 0.2379(7) 0.2660(2) -0.0739(8) 0.0448(15) Uani 1 1 d . . . H22 H 0.2592 0.2967 -0.0636 0.054 Uiso 1 1 calc R . . C23 C 0.3293(7) 0.23547(18) 0.0319(7) 0.0359(12) Uani 1 1 d . . . C24 C 0.4649(7) 0.24943(19) 0.1530(7) 0.0375(13) Uani 1 1 d . . . C25 C 0.5214(8) 0.29257(19) 0.1836(9) 0.0491(16) Uani 1 1 d . . . H25 H 0.4697 0.3167 0.1251 0.059 Uiso 1 1 calc R . . C26 C 0.6538(9) 0.2999(2) 0.3005(10) 0.0560(19) Uani 1 1 d . . . H26 H 0.6915 0.3290 0.3225 0.067 Uiso 1 1 calc R . . C27 C 0.7295(8) 0.2642(2) 0.3840(9) 0.0544(17) Uani 1 1 d . . . H27 H 0.8202 0.2686 0.4624 0.065 Uiso 1 1 calc R . . C28 C 0.6703(7) 0.2215(2) 0.3511(8) 0.0414(14) Uani 1 1 d . . . H28 H 0.7213 0.1971 0.4094 0.050 Uiso 1 1 calc R . . N1 N 0.3227(5) 0.09491(14) 0.1778(5) 0.0275(9) Uani 1 1 d . . . N2 N 0.5406(5) 0.21412(14) 0.2366(6) 0.0315(10) Uani 1 1 d . . . O1 O 0.6018(5) 0.12491(13) 0.3834(5) 0.0411(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 0.03341(14) 0.02230(12) 0.03536(13) 0.00062(8) 0.01545(9) 0.00031(7) C1 0.035(3) 0.033(3) 0.039(3) 0.001(2) 0.016(2) -0.003(2) C2 0.045(4) 0.041(3) 0.046(3) -0.005(3) 0.008(3) -0.001(3) C3 0.046(4) 0.048(4) 0.043(3) 0.008(3) 0.012(3) 0.009(3) C4 0.041(3) 0.035(3) 0.037(3) 0.010(2) 0.020(2) 0.008(2) C5 0.047(4) 0.050(4) 0.047(3) 0.015(3) 0.020(3) 0.019(3) C6 0.060(4) 0.036(3) 0.065(4) 0.011(3) 0.029(4) 0.017(3) C7 0.062(4) 0.032(3) 0.067(4) -0.006(3) 0.023(4) 0.002(3) C8 0.040(3) 0.028(3) 0.056(4) -0.001(3) 0.010(3) 0.006(2) C9 0.034(3) 0.034(3) 0.039(3) 0.009(2) 0.018(2) 0.004(2) C10 0.036(3) 0.026(3) 0.040(3) 0.003(2) 0.014(2) 0.005(2) C11 0.036(3) 0.021(2) 0.033(3) 0.002(2) 0.011(2) 0.002(2) C12 0.037(3) 0.021(2) 0.034(3) 0.004(2) 0.014(2) 0.001(2) C13 0.043(3) 0.031(3) 0.042(3) -0.005(2) 0.011(3) -0.004(2) C14 0.044(4) 0.048(4) 0.050(4) -0.001(3) 0.006(3) -0.010(3) C15 0.030(3) 0.054(4) 0.062(4) 0.009(3) 0.007(3) -0.006(3) C16 0.044(4) 0.042(3) 0.058(4) 0.003(3) 0.022(3) 0.007(3) C17 0.037(3) 0.030(3) 0.041(3) 0.001(2) 0.015(2) 0.001(2) C18 0.038(3) 0.029(3) 0.033(3) 0.007(2) 0.018(2) 0.004(2) C19 0.049(4) 0.034(3) 0.040(3) 0.013(3) 0.021(3) 0.003(3) C20 0.042(4) 0.057(4) 0.042(3) 0.011(3) 0.012(3) -0.002(3) C21 0.054(4) 0.048(4) 0.055(4) 0.020(3) 0.027(3) 0.013(3) C22 0.058(4) 0.031(3) 0.053(4) 0.011(3) 0.030(3) 0.003(3) C23 0.049(3) 0.030(3) 0.037(3) 0.005(2) 0.028(3) 0.005(2) C24 0.046(3) 0.033(3) 0.043(3) 0.001(3) 0.030(3) 0.001(2) C25 0.065(4) 0.027(3) 0.066(4) 0.003(3) 0.038(4) -0.001(3) C26 0.071(5) 0.030(3) 0.075(5) -0.013(3) 0.035(4) -0.019(3) C27 0.056(4) 0.049(4) 0.063(4) -0.013(3) 0.023(3) -0.015(3) C28 0.040(3) 0.037(3) 0.052(3) 0.000(3) 0.020(3) -0.004(2) N1 0.027(2) 0.027(2) 0.030(2) 0.0016(18) 0.0095(18) -0.0012(16) N2 0.034(2) 0.026(2) 0.040(2) -0.001(2) 0.021(2) -0.0038(18) O1 0.039(2) 0.034(2) 0.048(2) 0.0023(19) 0.0043(18) 0.0014(17) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Pt1 C18 1.980(5) . ? Pt1 N1 2.004(4) . ? Pt1 N2 2.009(4) . ? Pt1 O1 2.065(4) . ? C1 O1 1.294(7) . ? C1 C10 1.408(8) . ? C1 C2 1.415(9) . ? C2 C3 1.353(8) . ? C2 H2 0.9300 . ? C3 C4 1.396(9) . ? C3 H3 0.9300 . ? C4 C5 1.391(8) . ? C4 C9 1.407(8) . ? C5 C6 1.362(9) . ? C5 H5 0.9300 . ? C6 C7 1.390(10) . ? C6 H6 0.9300 . ? C7 C8 1.368(8) . ? C7 H7 0.9300 . ? C8 C9 1.402(8) . ? C8 H8 0.9300 . ? C9 C10 1.469(8) . ? C10 C11 1.412(7) . ? C11 N1 1.304(6) . ? C11 H11 0.9300 . ? C12 C13 1.372(7) . ? C12 C17 1.384(7) . ? C12 N1 1.441(7) . ? C13 C14 1.384(9) . ? C13 H13 0.9300 . ? C14 C15 1.363(9) . ? C14 H14 0.9300 . ? C15 C16 1.389(9) . ? C15 H15 0.9300 . ? C16 C17 1.375(8) . ? C16 H16 0.9300 . ? C17 H17 0.9300 . ? C18 C19 1.396(8) . ? C18 C23 1.413(7) . ? C19 C20 1.380(8) . ? C19 H19 0.9300 . ? C20 C21 1.373(9) . ? C20 H20 0.9300 . ? C21 C22 1.372(10) . ? C21 H21 0.9300 . ? C22 C23 1.393(8) . ? C22 H22 0.9300 . ? C23 C24 1.454(9) . ? C24 N2 1.353(7) . ? C24 C25 1.379(8) . ? C25 C26 1.371(10) . ? C25 H25 0.9300 . ? C26 C27 1.360(10) . ? C26 H26 0.9300 . ? C27 C28 1.377(8) . ? C27 H27 0.9300 . ? C28 N2 1.344(8) . ? C28 H28 0.9300 . ? 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 _geom_angle_publ_flag C18 Pt1 N1 99.6(2) . . ? C18 Pt1 N2 80.9(2) . . ? N1 Pt1 N2 175.46(16) . . ? C18 Pt1 O1 171.98(19) . . ? N1 Pt1 O1 88.30(16) . . ? N2 Pt1 O1 91.28(17) . . ? O1 C1 C10 123.8(5) . . ? O1 C1 C2 117.8(5) . . ? C10 C1 C2 118.3(5) . . ? C3 C2 C1 122.0(6) . . ? C3 C2 H2 119.0 . . ? C1 C2 H2 119.0 . . ? C2 C3 C4 122.1(6) . . ? C2 C3 H3 118.9 . . ? C4 C3 H3 118.9 . . ? C5 C4 C3 121.5(6) . . ? C5 C4 C9 119.7(6) . . ? C3 C4 C9 118.8(5) . . ? C6 C5 C4 121.7(6) . . ? C6 C5 H5 119.2 . . ? C4 C5 H5 119.2 . . ? C5 C6 C7 118.9(6) . . ? C5 C6 H6 120.5 . . ? C7 C6 H6 120.5 . . ? C8 C7 C6 120.7(7) . . ? C8 C7 H7 119.6 . . ? C6 C7 H7 119.6 . . ? C7 C8 C9 121.3(6) . . ? C7 C8 H8 119.4 . . ? C9 C8 H8 119.4 . . ? C8 C9 C4 117.6(5) . . ? C8 C9 C10 122.9(5) . . ? C4 C9 C10 119.5(5) . . ? C1 C10 C11 121.9(5) . . ? C1 C10 C9 118.9(5) . . ? C11 C10 C9 118.0(5) . . ? N1 C11 C10 128.1(5) . . ? N1 C11 H11 116.0 . . ? C10 C11 H11 116.0 . . ? C13 C12 C17 119.7(5) . . ? C13 C12 N1 122.2(5) . . ? C17 C12 N1 118.0(5) . . ? C12 C13 C14 120.4(5) . . ? C12 C13 H13 119.8 . . ? C14 C13 H13 119.8 . . ? C15 C14 C13 119.9(6) . . ? C15 C14 H14 120.1 . . ? C13 C14 H14 120.1 . . ? C14 C15 C16 120.2(6) . . ? C14 C15 H15 119.9 . . ? C16 C15 H15 119.9 . . ? C17 C16 C15 119.8(6) . . ? C17 C16 H16 120.1 . . ? C15 C16 H16 120.1 . . ? C16 C17 C12 120.0(6) . . ? C16 C17 H17 120.0 . . ? C12 C17 H17 120.0 . . ? C19 C18 C23 115.8(5) . . ? C19 C18 Pt1 130.9(4) . . ? C23 C18 Pt1 113.2(4) . . ? C20 C19 C18 121.8(6) . . ? C20 C19 H19 119.1 . . ? C18 C19 H19 119.1 . . ? C21 C20 C19 121.1(6) . . ? C21 C20 H20 119.4 . . ? C19 C20 H20 119.4 . . ? C22 C21 C20 119.1(6) . . ? C22 C21 H21 120.4 . . ? C20 C21 H21 120.4 . . ? C21 C22 C23 120.2(6) . . ? C21 C22 H22 119.9 . . ? C23 C22 H22 119.9 . . ? C22 C23 C18 121.7(6) . . ? C22 C23 C24 122.3(5) . . ? C18 C23 C24 116.0(5) . . ? N2 C24 C25 120.2(6) . . ? N2 C24 C23 112.4(5) . . ? C25 C24 C23 127.4(6) . . ? C26 C25 C24 120.0(6) . . ? C26 C25 H25 120.0 . . ? C24 C25 H25 120.0 . . ? C27 C26 C25 119.5(6) . . ? C27 C26 H26 120.3 . . ? C25 C26 H26 120.3 . . ? C26 C27 C28 119.3(7) . . ? C26 C27 H27 120.4 . . ? C28 C27 H27 120.4 . . ? N2 C28 C27 121.5(6) . . ? N2 C28 H28 119.3 . . ? C27 C28 H28 119.3 . . ? C11 N1 C12 115.4(4) . . ? C11 N1 Pt1 123.1(4) . . ? C12 N1 Pt1 121.1(3) . . ? C28 N2 C24 119.5(5) . . ? C28 N2 Pt1 123.5(4) . . ? C24 N2 Pt1 116.5(4) . . ? C1 O1 Pt1 125.2(4) . . ? _diffrn_measured_fraction_theta_max 0.969 _diffrn_reflns_theta_full 28.28 _diffrn_measured_fraction_theta_full 0.969 _refine_diff_density_max 2.258 _refine_diff_density_min -2.236 _refine_diff_density_rms 0.161