Supplementary Material (ESI) for Dalton Transactions This journal is © The Royal Society of Chemistry 2002 data_global _journal_coden_Cambridge 186 loop_ _publ_author_name 'Klein, Axel' 'Kaim, W.' 'McInnes, E.' _publ_contact_author_name 'Dr Axel Klein' _publ_contact_author_address ; Institut fur Anorganische Chemie Universitat Stuttgart Pfaffenwaldring 55 Stuttgart D-70550 GERMANY ; _publ_contact_author_phone '049 711 685-4235' _publ_contact_author_fax '049 685-4165' _publ_contact_author_email 'aklein@iac.uni-stuttgart.de' _publ_requested_journal 'Journal of the Chemical Society Dalton Transactions' # 2. TITLE AND AUTHOR LIST _publ_section_title ; Organometallic platinum(II) complexes of methyl-substituted phenanthrolines ; data_ptnpsi2 _database_code_CSD 179188 _audit_creation_method SHELXL _chemical_name_systematic ; ? ; _chemical_name_common '2,9-Dimethyl-1,10-phenanthroline-dimesitylplatinum(II)' _chemical_formula_moiety ? _chemical_formula_structural ? _chemical_formula_analytical ? _chemical_formula_sum 'C32 H34 N2 Pt' _chemical_formula_weight 641.70 _chemical_melting_point ? _chemical_compound_source ? 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' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M P21/n loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 7.9365(11) _cell_length_b 21.999(3) _cell_length_c 15.287(3) _cell_angle_alpha 90.00 _cell_angle_beta 93.662(14) _cell_angle_gamma 90.00 _cell_volume 2663.6(7) _cell_formula_units_Z 4 _cell_measurement_temperature 183(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description 'fraction' _exptl_crystal_colour 'orange' _exptl_crystal_size_max 0.4 _exptl_crystal_size_mid 0.3 _exptl_crystal_size_min 0.2 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.600 _exptl_crystal_density_method ? _exptl_crystal_F_000 1272 _exptl_absorpt_coefficient_mu 5.290 _exptl_absorpt_correction_type Psi-scans _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_special_details ; ; _diffrn_ambient_temperature 183(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 'Siemens-P4' _diffrn_measurement_method '\w scans' _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 8259 _diffrn_reflns_av_R_equivalents 0.0639 _diffrn_reflns_av_sigmaI/netI 0.1110 _diffrn_reflns_limit_h_min -1 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_k_min -1 _diffrn_reflns_limit_k_max 29 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_limit_l_max 20 _diffrn_reflns_theta_min 1.62 _diffrn_reflns_theta_max 28.96 _reflns_number_total 6522 _reflns_number_observed 4303 _reflns_observed_criterion >2sigma(I) _computing_data_collection 'Siemens Diffractometer Software' _computing_cell_refinement 'Siemens Diffractometer Software' _computing_data_reduction 'SHELXLTL-Plus X-DisK' _computing_structure_solution 'SHELXS-86 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-93 (Sheldrick, 1993)' _computing_molecular_graphics 'SHELXLTL-Plus XP' _computing_publication_material 'SHELXL-94' _refine_special_details ; Refinement on F^2^ for ALL reflections except for 7 with very negative F^2^ or flagged by the user for potential systematic errors. Weighted R-factors wR and all goodnesses 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 observed criterion of F^2^ > 2sigma(F^2^) is used only for calculating _R_factor_obs 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 w=1/[\s^2^(Fo^2^)+(0.0491P)^2^+13.9420P] 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 ? _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 6515 _refine_ls_number_parameters 324 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1141 _refine_ls_R_factor_obs 0.0608 _refine_ls_wR_factor_all 0.1629 _refine_ls_wR_factor_obs 0.1203 _refine_ls_goodness_of_fit_all 1.089 _refine_ls_goodness_of_fit_obs 1.128 _refine_ls_restrained_S_all 1.229 _refine_ls_restrained_S_obs 1.128 _refine_ls_shift/esd_max -0.006 _refine_ls_shift/esd_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_thermal_displace_type _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_group Pt1 Pt 0.34753(5) 0.16291(2) 0.58423(2) 0.01675(11) Uani 1 d . . C1 C 0.3018(14) 0.2521(4) 0.6058(7) 0.023(2) Uani 1 d . . C10 C 0.2367(12) 0.1437(4) 0.6958(6) 0.018(2) Uani 1 d . . N1 N 0.4639(11) 0.1778(3) 0.4653(5) 0.021(2) Uani 1 d . . N2 N 0.3321(11) 0.0735(4) 0.5208(5) 0.022(2) Uani 1 d . . C19 C 0.5579(14) 0.2259(5) 0.4402(7) 0.025(2) Uani 1 d . . C30 C 0.4051(15) 0.1382(5) 0.4029(7) 0.026(2) Uani 1 d . . C28 C 0.2808(14) 0.0193(4) 0.5488(7) 0.024(2) Uani 1 d . . C21 C 0.5146(16) 0.1986(5) 0.2872(7) 0.034(3) Uani 1 d . . H21 H 0.5284(16) 0.2070(5) 0.2284(7) 0.040 Uiso 1 calc R . C20 C 0.5837(14) 0.2356(5) 0.3499(7) 0.031(3) Uani 1 d . . H20 H 0.6496(14) 0.2682(5) 0.3339(7) 0.037 Uiso 1 calc R . C25 C 0.2659(15) 0.0402(5) 0.3693(7) 0.031(3) Uani 1 d . . C27 C 0.2142(17) -0.0251(5) 0.4897(8) 0.037(3) Uani 1 d . . H27 H 0.1762(17) -0.0619(5) 0.5109(8) 0.045 Uiso 1 calc R . C24 C 0.2745(16) 0.0539(5) 0.2770(7) 0.036(3) Uani 1 d . . H24 H 0.2277(16) 0.0267(5) 0.2358(7) 0.043 Uiso 1 calc R . C29 C 0.3318(15) 0.0825(5) 0.4321(7) 0.029(2) Uani 1 d . . C22 C 0.4208(16) 0.1468(5) 0.3108(7) 0.034(3) Uani 1 d . . C18 C -0.0583(12) 0.1667(5) 0.6250(6) 0.026(2) Uani 1 d . . H18A H -0.0261(59) 0.1492(26) 0.5710(9) 0.039 Uiso 1 calc R . H18B H -0.0495(69) 0.2102(6) 0.6219(30) 0.039 Uiso 1 calc R . H18C H -0.1727(16) 0.1556(29) 0.6345(25) 0.039 Uiso 1 calc R . C6 C 0.1940(12) 0.2819(4) 0.5423(6) 0.020(2) Uani 1 d . . C12 C 0.2491(13) 0.1017(4) 0.8454(6) 0.021(2) Uani 1 d . . H12 H 0.3155(13) 0.0891(4) 0.8944(6) 0.025 Uiso 1 calc R . C15 C 0.0575(13) 0.1433(4) 0.7001(6) 0.020(2) Uani 1 d . . C5 C 0.1538(15) 0.3441(5) 0.5495(7) 0.033(3) Uani 1 d . . H5 H 0.0755(15) 0.3615(5) 0.5091(7) 0.039 Uiso 1 calc R . C13 C 0.0764(14) 0.1007(4) 0.8482(7) 0.024(2) Uani 1 d . . C2 C 0.3775(16) 0.2895(5) 0.6720(7) 0.031(3) Uani 1 d . . C9 C 0.1165(14) 0.2508(5) 0.4597(7) 0.027(2) Uani 1 d . . H9A H 0.1885(51) 0.2568(30) 0.4123(15) 0.041 Uiso 1 calc R . H9B H 0.0074(44) 0.2679(25) 0.4444(30) 0.041 Uiso 1 calc R . H9C H 0.1050(91) 0.2080(8) 0.4706(17) 0.041 Uiso 1 calc R . C16 C 0.5186(13) 0.1136(5) 0.7732(7) 0.025(2) Uani 1 d . . H16A H 0.5571(17) 0.1219(31) 0.7161(13) 0.038 Uiso 1 calc R . H16B H 0.5481(14) 0.0727(10) 0.7898(45) 0.038 Uiso 1 calc R . H16C H 0.5710(14) 0.1415(23) 0.8149(34) 0.038 Uiso 1 calc R . C3 C 0.3376(16) 0.3522(4) 0.6748(7) 0.030(3) Uani 1 d . . H3 H 0.3888(16) 0.3756(4) 0.7196(7) 0.037 Uiso 1 calc R . C11 C 0.3281(13) 0.1211(4) 0.7710(7) 0.019(2) Uani 1 d . . C32 C 0.2908(15) 0.0042(5) 0.6444(7) 0.030(3) Uani 1 d . . H32A H 0.2825(101) -0.0390(6) 0.6517(7) 0.045 Uiso 1 calc R . H32B H 0.1997(60) 0.0237(30) 0.6718(12) 0.045 Uiso 1 calc R . H32C H 0.3965(45) 0.0183(32) 0.6710(12) 0.045 Uiso 1 calc R . C14 C -0.0175(14) 0.1226(5) 0.7744(7) 0.026(2) Uani 1 d . . H14 H -0.1346(14) 0.1234(5) 0.7750(7) 0.031 Uiso 1 calc R . C26 C 0.2052(18) -0.0142(6) 0.4002(8) 0.045(3) Uani 1 d . . H26 H 0.1589(18) -0.0431(6) 0.3613(8) 0.054 Uiso 1 calc R . C31 C 0.6355(15) 0.2677(5) 0.5075(7) 0.032(3) Uani 1 d . . H31A H 0.5636(51) 0.3023(19) 0.5133(39) 0.048 Uiso 1 calc R . H31B H 0.7436(47) 0.2808(29) 0.4900(27) 0.048 Uiso 1 calc R . H31C H 0.6494(96) 0.2468(12) 0.5626(14) 0.048 Uiso 1 calc R . C7 C 0.5051(15) 0.2643(6) 0.7385(8) 0.035(3) Uani 1 d . . H7A H 0.4504(24) 0.2371(30) 0.7769(35) 0.053 Uiso 1 calc R . H7B H 0.5568(78) 0.2969(6) 0.7722(38) 0.053 Uiso 1 calc R . H7C H 0.5901(60) 0.2426(33) 0.7093(8) 0.053 Uiso 1 calc R . C4 C 0.2294(18) 0.3795(5) 0.6159(8) 0.038(3) Uani 1 d . . C23 C 0.3470(17) 0.1041(6) 0.2497(7) 0.040(3) Uani 1 d . . H23 H 0.3497(17) 0.1116(6) 0.1900(7) 0.049 Uiso 1 calc R . C17 C -0.0148(19) 0.0771(6) 0.9281(8) 0.044(3) Uani 1 d . . H17A H -0.0765(101) 0.0409(26) 0.9120(20) 0.066 Uiso 1 calc R . H17B H -0.0915(91) 0.1077(19) 0.9464(40) 0.066 Uiso 1 calc R . H17C H 0.0671(21) 0.0683(41) 0.9753(23) 0.066 Uiso 1 calc R . C8 C 0.1958(23) 0.4479(5) 0.6188(10) 0.059(5) Uani 1 d . . H8A H 0.1456(132) 0.4610(11) 0.5631(26) 0.088 Uiso 1 calc R . H8B H 0.3003(30) 0.4691(6) 0.6312(73) 0.088 Uiso 1 calc R . H8C H 0.1202(115) 0.4565(8) 0.6638(51) 0.088 Uiso 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 0.0155(2) 0.0178(2) 0.0173(2) 0.0013(2) 0.00353(11) 0.0002(2) C1 0.029(6) 0.013(4) 0.028(5) 0.002(4) 0.001(4) -0.002(4) C10 0.009(4) 0.021(4) 0.023(5) -0.001(4) 0.004(4) 0.008(4) N1 0.020(4) 0.015(4) 0.029(4) 0.000(3) 0.013(4) 0.011(3) N2 0.023(5) 0.025(4) 0.020(4) -0.002(3) 0.005(4) -0.001(4) C19 0.025(6) 0.026(5) 0.025(5) 0.004(4) 0.007(4) 0.004(5) C30 0.033(6) 0.023(5) 0.023(5) 0.007(4) 0.010(5) 0.008(5) C28 0.026(6) 0.013(4) 0.033(5) -0.003(4) 0.005(5) -0.004(4) C21 0.045(7) 0.034(6) 0.023(5) 0.008(4) 0.014(5) 0.013(6) C20 0.022(6) 0.033(6) 0.038(6) 0.018(5) 0.012(5) 0.006(5) C25 0.033(6) 0.037(6) 0.025(5) -0.009(4) 0.007(5) 0.008(5) C27 0.044(7) 0.024(5) 0.044(7) -0.007(5) 0.014(6) -0.005(5) C24 0.042(7) 0.036(6) 0.029(6) -0.007(5) -0.001(5) 0.010(6) C29 0.033(6) 0.023(5) 0.033(6) -0.007(4) 0.007(5) 0.006(5) C22 0.041(7) 0.042(7) 0.022(5) 0.008(4) 0.012(5) 0.016(6) C18 0.015(4) 0.032(5) 0.030(5) 0.012(5) -0.005(4) -0.001(5) C6 0.013(5) 0.026(5) 0.021(5) 0.001(4) 0.009(4) 0.003(4) C12 0.023(5) 0.020(5) 0.021(5) 0.004(4) 0.002(4) 0.003(4) C15 0.022(5) 0.018(4) 0.019(5) 0.003(3) -0.002(4) 0.000(4) C5 0.033(6) 0.032(6) 0.034(6) 0.013(5) 0.011(5) 0.009(5) C13 0.032(6) 0.017(4) 0.024(5) 0.004(4) 0.016(5) -0.009(4) C2 0.041(7) 0.027(5) 0.026(5) 0.005(4) 0.016(5) -0.010(5) C9 0.027(6) 0.032(6) 0.022(5) -0.003(4) 0.002(4) 0.002(5) C16 0.019(5) 0.031(5) 0.027(5) 0.003(4) 0.004(4) 0.000(5) C3 0.038(7) 0.022(5) 0.034(6) -0.011(4) 0.016(5) -0.015(5) C11 0.018(5) 0.012(4) 0.028(5) -0.002(4) 0.003(4) -0.003(4) C32 0.039(7) 0.021(5) 0.032(6) -0.002(4) 0.014(5) -0.004(5) C14 0.019(5) 0.028(5) 0.030(6) -0.008(4) 0.006(4) -0.003(4) C26 0.050(9) 0.037(6) 0.047(8) -0.013(6) -0.002(6) -0.002(6) C31 0.029(6) 0.029(6) 0.038(6) 0.014(5) 0.004(5) -0.008(5) C7 0.027(6) 0.041(6) 0.038(7) -0.005(5) -0.002(5) -0.012(6) C4 0.053(8) 0.022(5) 0.042(7) -0.001(5) 0.020(6) -0.012(6) C23 0.047(8) 0.054(8) 0.020(5) -0.006(5) 0.002(5) 0.016(7) C17 0.058(9) 0.039(7) 0.038(7) 0.005(5) 0.018(7) 0.004(7) C8 0.098(14) 0.025(6) 0.056(9) -0.003(6) 0.030(9) -0.009(8) _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 C10 2.014(9) . ? Pt1 C1 2.027(9) . ? Pt1 N1 2.117(8) . ? Pt1 N2 2.193(8) . ? C1 C2 1.409(15) . ? C1 C6 1.414(14) . ? C10 C11 1.410(14) . ? C10 C15 1.428(13) . ? N1 C30 1.353(14) . ? N1 C19 1.364(13) . ? N2 C28 1.338(12) . ? N2 C29 1.370(13) . ? C19 C20 1.423(14) . ? C19 C31 1.48(2) . ? C30 C22 1.433(14) . ? C30 C29 1.440(15) . ? C28 C27 1.410(14) . ? C28 C32 1.496(14) . ? C21 C20 1.35(2) . ? C21 C22 1.42(2) . ? C25 C26 1.38(2) . ? C25 C29 1.413(15) . ? C25 C24 1.45(2) . ? C27 C26 1.39(2) . ? C24 C23 1.33(2) . ? C22 C23 1.42(2) . ? C18 C15 1.514(13) . ? C6 C5 1.410(14) . ? C6 C9 1.530(14) . ? C12 C13 1.374(15) . ? C12 C11 1.400(13) . ? C15 C14 1.393(13) . ? C5 C4 1.39(2) . ? C13 C14 1.398(15) . ? C13 C17 1.548(14) . ? C2 C3 1.416(15) . ? C2 C7 1.50(2) . ? C16 C11 1.519(14) . ? C3 C4 1.35(2) . ? C4 C8 1.53(2) . ? 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 C10 Pt1 C1 88.4(4) . . ? C10 Pt1 N1 176.8(3) . . ? C1 Pt1 N1 94.7(4) . . ? C10 Pt1 N2 99.9(3) . . ? C1 Pt1 N2 159.2(4) . . ? N1 Pt1 N2 77.0(3) . . ? C2 C1 C6 115.8(9) . . ? C2 C1 Pt1 127.6(8) . . ? C6 C1 Pt1 116.4(7) . . ? C11 C10 C15 115.0(9) . . ? C11 C10 Pt1 122.3(7) . . ? C15 C10 Pt1 122.0(7) . . ? C30 N1 C19 118.1(8) . . ? C30 N1 Pt1 110.9(6) . . ? C19 N1 Pt1 129.7(7) . . ? C28 N2 C29 117.7(9) . . ? C28 N2 Pt1 131.8(7) . . ? C29 N2 Pt1 107.7(6) . . ? N1 C19 C20 120.3(10) . . ? N1 C19 C31 119.7(9) . . ? C20 C19 C31 120.0(10) . . ? N1 C30 C22 124.1(10) . . ? N1 C30 C29 117.2(9) . . ? C22 C30 C29 118.6(10) . . ? N2 C28 C27 121.4(10) . . ? N2 C28 C32 120.8(9) . . ? C27 C28 C32 117.8(9) . . ? C20 C21 C22 119.9(10) . . ? C21 C20 C19 121.5(10) . . ? C26 C25 C29 117.4(10) . . ? C26 C25 C24 123.4(11) . . ? C29 C25 C24 119.1(11) . . ? C26 C27 C28 120.4(11) . . ? C23 C24 C25 121.9(11) . . ? N2 C29 C25 123.6(10) . . ? N2 C29 C30 117.1(9) . . ? C25 C29 C30 119.3(10) . . ? C21 C22 C23 124.2(10) . . ? C21 C22 C30 115.8(11) . . ? C23 C22 C30 120.0(11) . . ? C5 C6 C1 121.7(10) . . ? C5 C6 C9 114.7(9) . . ? C1 C6 C9 123.5(9) . . ? C13 C12 C11 122.0(10) . . ? C14 C15 C10 121.2(9) . . ? C14 C15 C18 117.4(9) . . ? C10 C15 C18 121.4(9) . . ? C4 C5 C6 120.9(11) . . ? C12 C13 C14 116.8(9) . . ? C12 C13 C17 123.2(11) . . ? C14 C13 C17 120.0(10) . . ? C1 C2 C3 120.2(11) . . ? C1 C2 C7 120.7(10) . . ? C3 C2 C7 119.0(11) . . ? C4 C3 C2 123.4(11) . . ? C12 C11 C10 122.4(9) . . ? C12 C11 C16 116.5(9) . . ? C10 C11 C16 121.1(9) . . ? C15 C14 C13 122.5(10) . . ? C25 C26 C27 119.2(11) . . ? C3 C4 C5 117.8(10) . . ? C3 C4 C8 121.7(12) . . ? C5 C4 C8 120.4(13) . . ? C24 C23 C22 120.8(11) . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C10 Pt1 C1 C2 69.3(10) . . . . ? N1 Pt1 C1 C2 -111.3(10) . . . . ? N2 Pt1 C1 C2 -176.4(8) . . . . ? C10 Pt1 C1 C6 -117.5(8) . . . . ? N1 Pt1 C1 C6 61.9(8) . . . . ? N2 Pt1 C1 C6 -3.2(16) . . . . ? C1 Pt1 C10 C11 -111.6(8) . . . . ? N1 Pt1 C10 C11 79.0(67) . . . . ? N2 Pt1 C10 C11 87.6(8) . . . . ? C1 Pt1 C10 C15 78.0(8) . . . . ? N1 Pt1 C10 C15 -91.4(65) . . . . ? N2 Pt1 C10 C15 -82.8(8) . . . . ? C10 Pt1 N1 C30 35.0(68) . . . . ? C1 Pt1 N1 C30 -134.4(7) . . . . ? N2 Pt1 N1 C30 26.3(7) . . . . ? C10 Pt1 N1 C19 -158.7(61) . . . . ? C1 Pt1 N1 C19 31.9(9) . . . . ? N2 Pt1 N1 C19 -167.4(10) . . . . ? C10 Pt1 N2 C28 -6.0(10) . . . . ? C1 Pt1 N2 C28 -118.4(13) . . . . ? N1 Pt1 N2 C28 173.5(10) . . . . ? C10 Pt1 N2 C29 154.0(7) . . . . ? C1 Pt1 N2 C29 41.6(14) . . . . ? N1 Pt1 N2 C29 -26.5(7) . . . . ? C30 N1 C19 C20 3.7(15) . . . . ? Pt1 N1 C19 C20 -161.7(8) . . . . ? C30 N1 C19 C31 -175.4(10) . . . . ? Pt1 N1 C19 C31 19.2(14) . . . . ? C19 N1 C30 C22 -6.5(16) . . . . ? Pt1 N1 C30 C22 161.6(9) . . . . ? C19 N1 C30 C29 169.5(9) . . . . ? Pt1 N1 C30 C29 -22.4(12) . . . . ? C29 N2 C28 C27 -5.7(16) . . . . ? Pt1 N2 C28 C27 152.7(9) . . . . ? C29 N2 C28 C32 175.0(10) . . . . ? Pt1 N2 C28 C32 -26.7(15) . . . . ? C22 C21 C20 C19 -3.3(17) . . . . ? N1 C19 C20 C21 1.1(16) . . . . ? C31 C19 C20 C21 -179.9(11) . . . . ? N2 C28 C27 C26 2.0(18) . . . . ? C32 C28 C27 C26 -178.6(11) . . . . ? C26 C25 C24 C23 -173.9(13) . . . . ? C29 C25 C24 C23 2.1(18) . . . . ? C28 N2 C29 C25 6.2(16) . . . . ? Pt1 N2 C29 C25 -157.1(9) . . . . ? C28 N2 C29 C30 -173.1(10) . . . . ? Pt1 N2 C29 C30 23.6(12) . . . . ? C26 C25 C29 N2 -2.8(18) . . . . ? C24 C25 C29 N2 -179.0(11) . . . . ? C26 C25 C29 C30 176.5(11) . . . . ? C24 C25 C29 C30 0.3(16) . . . . ? N1 C30 C29 N2 -1.8(15) . . . . ? C22 C30 C29 N2 174.5(10) . . . . ? N1 C30 C29 C25 178.9(10) . . . . ? C22 C30 C29 C25 -4.9(16) . . . . ? C20 C21 C22 C23 -178.3(12) . . . . ? C20 C21 C22 C30 0.7(17) . . . . ? N1 C30 C22 C21 4.3(17) . . . . ? C29 C30 C22 C21 -171.7(10) . . . . ? N1 C30 C22 C23 -176.7(11) . . . . ? C29 C30 C22 C23 7.4(17) . . . . ? C2 C1 C6 C5 -5.4(15) . . . . ? Pt1 C1 C6 C5 -179.4(8) . . . . ? C2 C1 C6 C9 172.7(10) . . . . ? Pt1 C1 C6 C9 -1.3(13) . . . . ? C11 C10 C15 C14 0.8(14) . . . . ? Pt1 C10 C15 C14 171.9(7) . . . . ? C11 C10 C15 C18 179.3(9) . . . . ? Pt1 C10 C15 C18 -9.6(13) . . . . ? C1 C6 C5 C4 5.1(16) . . . . ? C9 C6 C5 C4 -173.1(10) . . . . ? C11 C12 C13 C14 -2.8(15) . . . . ? C11 C12 C13 C17 177.5(9) . . . . ? C6 C1 C2 C3 3.2(15) . . . . ? Pt1 C1 C2 C3 176.4(8) . . . . ? C6 C1 C2 C7 -174.8(9) . . . . ? Pt1 C1 C2 C7 -1.6(16) . . . . ? C1 C2 C3 C4 -0.6(17) . . . . ? C7 C2 C3 C4 177.4(11) . . . . ? C13 C12 C11 C10 3.2(15) . . . . ? C13 C12 C11 C16 -173.7(9) . . . . ? C15 C10 C11 C12 -2.1(14) . . . . ? Pt1 C10 C11 C12 -173.1(7) . . . . ? C15 C10 C11 C16 174.7(9) . . . . ? Pt1 C10 C11 C16 3.6(13) . . . . ? C10 C15 C14 C13 -0.6(15) . . . . ? C18 C15 C14 C13 -179.2(9) . . . . ? C12 C13 C14 C15 1.5(15) . . . . ? C17 C13 C14 C15 -178.8(10) . . . . ? C29 C25 C26 C27 -1.1(18) . . . . ? C24 C25 C26 C27 175.0(12) . . . . ? C28 C27 C26 C25 1.5(20) . . . . ? C2 C3 C4 C5 0.0(18) . . . . ? C2 C3 C4 C8 -177.2(11) . . . . ? C6 C5 C4 C3 -2.2(17) . . . . ? C6 C5 C4 C8 175.0(11) . . . . ? C25 C24 C23 C22 0.4(19) . . . . ? C21 C22 C23 C24 173.8(12) . . . . ? C30 C22 C23 C24 -5.2(19) . . . . ? _refine_diff_density_max 1.529 _refine_diff_density_min -2.945 _refine_diff_density_rms 0.247 data_kl10 _database_code_CSD 179189 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common '2,9-Dimethyl-1,10-phenanthroline-diphenylplatinum(II)' _chemical_formula_moiety ? _chemical_formula_sum 'C26 H22 N2 Pt' _chemical_formula_weight 557.55 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' '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 P21/n loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 10.9215(11) _cell_length_b 15.7735(14) _cell_length_c 11.8566(13) _cell_angle_alpha 90.00 _cell_angle_beta 98.499(8) _cell_angle_gamma 90.00 _cell_volume 2020.1(4) _cell_formula_units_Z 4 _cell_measurement_temperature 173(2) _cell_measurement_reflns_used 63 _cell_measurement_theta_min 4.93 _cell_measurement_theta_max 21.37 _exptl_crystal_description fraction _exptl_crystal_colour yellow _exptl_crystal_size_max 0.3 _exptl_crystal_size_mid 0.2 _exptl_crystal_size_min 0.2 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.833 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1080 _exptl_absorpt_coefficient_mu 6.960 _exptl_absorpt_correction_type Psi-scans _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 173(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 'Siemens-P4' _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number 2 _diffrn_standards_interval_count 98 _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 7180 _diffrn_reflns_av_R_equivalents 0.0368 _diffrn_reflns_av_sigmaI/netI 0.0500 _diffrn_reflns_limit_h_min -1 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_k_min -1 _diffrn_reflns_limit_k_max 22 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_limit_l_max 16 _diffrn_reflns_theta_min 2.16 _diffrn_reflns_theta_max 30.00 _reflns_number_total 5887 _reflns_number_gt 4734 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Siemens XSCANS' _computing_cell_refinement 'Siemens XSCANS' _computing_data_reduction 'Siemens SHELXTL' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Siemens SHELXTL' _computing_publication_material 'Siemens 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 w=1/[\s^2^(Fo^2^)+(0.0452P)^2^+0.3276P] 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 mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 5887 _refine_ls_number_parameters 285 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0493 _refine_ls_R_factor_gt 0.0345 _refine_ls_wR_factor_ref 0.0873 _refine_ls_wR_factor_gt 0.0812 _refine_ls_goodness_of_fit_ref 1.034 _refine_ls_restrained_S_all 1.034 _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_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Pt1 Pt 0.044461(14) 0.103745(10) 0.179424(12) 0.01814(6) Uani 1 d . . . N1 N -0.1134(3) 0.0852(2) 0.2667(3) 0.0219(7) Uani 1 d . . . N2 N 0.0543(3) -0.0296(2) 0.2157(3) 0.0204(7) Uani 1 d . . . C1 C 0.0321(4) 0.2299(3) 0.1583(4) 0.0224(8) Uani 1 d . . . C2 C -0.0006(4) 0.2673(3) 0.0519(4) 0.0266(9) Uani 1 d . . . H2A H -0.0099 0.2322 -0.0139 0.020(13) Uiso 1 calc R . . C3 C -0.0203(5) 0.3536(3) 0.0377(4) 0.0311(10) Uani 1 d . . . H3A H -0.0445 0.3764 -0.0365 0.033(16) Uiso 1 calc R . . C4 C -0.0046(5) 0.4074(3) 0.1327(5) 0.0336(11) Uani 1 d . . . H4A H -0.0187 0.4666 0.1241 0.014(11) Uiso 1 calc R . . C5 C 0.0321(5) 0.3723(3) 0.2397(5) 0.0291(10) Uani 1 d . . . H5A H 0.0457 0.4081 0.3048 0.05(2) Uiso 1 calc R . . C6 C 0.0493(4) 0.2853(3) 0.2527(4) 0.0262(9) Uani 1 d . . . H6A H 0.0732 0.2626 0.3269 0.022(13) Uiso 1 calc R . . C10 C 0.2069(4) 0.1138(3) 0.1228(4) 0.0206(8) Uani 1 d . . . C11 C 0.3173(4) 0.0978(3) 0.1970(4) 0.0237(9) Uani 1 d . . . H11A H 0.3138 0.0905 0.2760 0.036(17) Uiso 1 calc R . . C12 C 0.4318(5) 0.0923(3) 0.1586(5) 0.0298(10) Uani 1 d . . . H12A H 0.5041 0.0803 0.2111 0.034(15) Uiso 1 calc R . . C13 C 0.4406(5) 0.1041(3) 0.0449(5) 0.0338(11) Uani 1 d . . . H13A H 0.5182 0.0994 0.0182 0.038(17) Uiso 1 calc R . . C14 C 0.3342(6) 0.1231(4) -0.0300(5) 0.0385(13) Uani 1 d . . . H14A H 0.3394 0.1329 -0.1082 0.05(2) Uiso 1 calc R . . C15 C 0.2201(5) 0.1280(3) 0.0081(4) 0.0302(10) Uani 1 d . . . H15A H 0.1488 0.1413 -0.0450 0.036 Uiso 1 calc R . . C19 C -0.2039(4) 0.1392(3) 0.2845(4) 0.0253(9) Uani 1 d . . . C20 C -0.2688(5) 0.1281(4) 0.3787(4) 0.0322(11) Uani 1 d . . . H20A H -0.3269 0.1695 0.3947 0.028(14) Uiso 1 calc R . . C21 C -0.2480(5) 0.0577(4) 0.4467(4) 0.0334(11) Uani 1 d . . . H21A H -0.2915 0.0508 0.5097 0.046(18) Uiso 1 calc R . . C22 C -0.1632(4) -0.0036(3) 0.4236(4) 0.0268(9) Uani 1 d . . . C23 C -0.1423(5) -0.0802(3) 0.4872(4) 0.0310(11) Uani 1 d . . . H23A H -0.1849 -0.0903 0.5502 0.030(15) Uiso 1 calc R . . C24 C -0.0612(5) -0.1392(3) 0.4579(4) 0.0336(11) Uani 1 d . . . H24A H -0.0486 -0.1905 0.5001 0.033(15) Uiso 1 calc R . . C25 C 0.0050(5) -0.1250(3) 0.3646(4) 0.0265(9) Uani 1 d . . . C26 C 0.0872(5) -0.1844(3) 0.3303(4) 0.0335(11) Uani 1 d . . . H26A H 0.1053 -0.2352 0.3726 0.06(2) Uiso 1 calc R . . C27 C 0.1408(5) -0.1688(3) 0.2359(4) 0.0319(11) Uani 1 d . . . H27A H 0.1906 -0.2112 0.2084 0.037(16) Uiso 1 calc R . . C28 C 0.1237(4) -0.0907(3) 0.1783(4) 0.0247(9) Uani 1 d . . . C29 C -0.0099(4) -0.0481(3) 0.3037(4) 0.0212(8) Uani 1 d . . . C30 C -0.0967(4) 0.0134(3) 0.3326(3) 0.0222(8) Uani 1 d . . . C31 C -0.2408(5) 0.2104(3) 0.2043(5) 0.0332(11) Uani 1 d . . . H31A H -0.2068 0.2010 0.1333 0.042(17) Uiso 1 calc R . . H31B H -0.2087 0.2638 0.2390 0.07(2) Uiso 1 calc R . . H31C H -0.3313 0.2132 0.1876 0.11(4) Uiso 1 calc R . . C32 C 0.1807(5) -0.0776(3) 0.0720(4) 0.0293(10) Uani 1 d . . . H32A H 0.1209 -0.0496 0.0142 0.06(2) Uiso 1 calc R . . H32B H 0.2037 -0.1327 0.0430 0.048(19) Uiso 1 calc R . . H32C H 0.2548 -0.0422 0.0895 0.050(19) Uiso 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 0.01944(8) 0.01687(8) 0.01875(8) 0.00026(6) 0.00493(5) -0.00082(6) N1 0.0189(17) 0.0203(18) 0.0272(18) -0.0031(14) 0.0054(14) -0.0036(13) N2 0.0207(17) 0.0174(17) 0.0230(16) -0.0030(14) 0.0027(13) -0.0028(14) C1 0.021(2) 0.019(2) 0.027(2) 0.0027(16) 0.0030(16) 0.0005(16) C2 0.029(2) 0.028(2) 0.023(2) 0.0021(18) 0.0054(17) -0.0003(19) C3 0.033(2) 0.029(3) 0.032(2) 0.010(2) 0.005(2) 0.002(2) C4 0.032(3) 0.025(3) 0.046(3) 0.007(2) 0.013(2) 0.004(2) C5 0.030(2) 0.024(2) 0.034(2) -0.0008(19) 0.007(2) 0.0003(19) C6 0.029(2) 0.025(2) 0.025(2) -0.0008(17) 0.0069(17) -0.0022(18) C10 0.024(2) 0.0144(19) 0.0252(19) 0.0023(15) 0.0085(16) -0.0006(15) C11 0.029(2) 0.022(2) 0.0211(19) -0.0013(16) 0.0063(16) -0.0062(17) C12 0.028(2) 0.023(2) 0.038(3) -0.0029(19) 0.005(2) 0.0022(18) C13 0.030(2) 0.028(2) 0.047(3) -0.001(2) 0.020(2) 0.001(2) C14 0.042(3) 0.044(3) 0.035(3) 0.006(2) 0.025(2) 0.005(2) C15 0.028(2) 0.034(3) 0.030(2) 0.004(2) 0.0089(19) 0.004(2) C19 0.021(2) 0.024(2) 0.032(2) -0.0045(18) 0.0047(18) -0.0042(17) C20 0.026(2) 0.036(3) 0.037(3) -0.011(2) 0.014(2) -0.001(2) C21 0.027(2) 0.042(3) 0.034(2) -0.009(2) 0.013(2) -0.009(2) C22 0.024(2) 0.030(2) 0.027(2) -0.0010(18) 0.0053(17) -0.0090(18) C23 0.034(3) 0.038(3) 0.022(2) 0.0034(19) 0.0090(19) -0.017(2) C24 0.041(3) 0.025(2) 0.034(2) 0.006(2) 0.001(2) -0.015(2) C25 0.031(2) 0.018(2) 0.029(2) -0.0002(17) 0.0019(19) -0.0061(17) C26 0.041(3) 0.018(2) 0.040(3) 0.004(2) -0.001(2) -0.004(2) C27 0.032(2) 0.022(2) 0.040(3) -0.007(2) 0.003(2) 0.0027(19) C28 0.025(2) 0.024(2) 0.025(2) -0.0059(17) 0.0041(17) -0.0022(17) C29 0.023(2) 0.0165(19) 0.0241(19) -0.0003(15) 0.0050(16) -0.0060(16) C30 0.0201(19) 0.023(2) 0.0232(19) -0.0029(16) 0.0031(15) -0.0068(17) C31 0.028(2) 0.025(2) 0.047(3) 0.001(2) 0.009(2) 0.0043(19) C32 0.033(3) 0.024(2) 0.032(2) -0.0092(19) 0.009(2) 0.0010(19) _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 C10 1.993(5) . ? Pt1 C1 2.007(5) . ? Pt1 N2 2.147(4) . ? Pt1 N1 2.158(4) . ? N1 C19 1.345(6) . ? N1 C30 1.374(6) . ? N2 C28 1.340(6) . ? N2 C29 1.372(6) . ? C1 C2 1.391(6) . ? C1 C6 1.411(6) . ? C2 C3 1.385(7) . ? C3 C4 1.399(8) . ? C4 C5 1.389(8) . ? C5 C6 1.391(7) . ? C10 C15 1.406(6) . ? C10 C11 1.407(6) . ? C11 C12 1.395(7) . ? C12 C13 1.379(8) . ? C13 C14 1.386(8) . ? C14 C15 1.388(7) . ? C19 C20 1.419(7) . ? C19 C31 1.488(7) . ? C20 C21 1.370(8) . ? C21 C22 1.394(7) . ? C22 C30 1.413(6) . ? C22 C23 1.425(7) . ? C23 C24 1.365(8) . ? C24 C25 1.426(7) . ? C25 C26 1.399(7) . ? C25 C29 1.409(6) . ? C26 C27 1.361(8) . ? C27 C28 1.407(7) . ? C28 C32 1.500(7) . ? C29 C30 1.432(6) . ? 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 C10 Pt1 C1 85.72(17) . . ? C10 Pt1 N2 97.17(15) . . ? C1 Pt1 N2 175.40(16) . . ? C10 Pt1 N1 170.42(16) . . ? C1 Pt1 N1 98.66(16) . . ? N2 Pt1 N1 77.95(14) . . ? C19 N1 C30 118.2(4) . . ? C19 N1 Pt1 130.3(3) . . ? C30 N1 Pt1 109.6(3) . . ? C28 N2 C29 118.4(4) . . ? C28 N2 Pt1 130.7(3) . . ? C29 N2 Pt1 110.1(3) . . ? C2 C1 C6 116.3(4) . . ? C2 C1 Pt1 122.6(3) . . ? C6 C1 Pt1 121.1(3) . . ? C3 C2 C1 122.9(5) . . ? C2 C3 C4 119.9(5) . . ? C5 C4 C3 118.6(5) . . ? C4 C5 C6 120.7(5) . . ? C5 C6 C1 121.6(4) . . ? C15 C10 C11 115.6(4) . . ? C15 C10 Pt1 124.2(4) . . ? C11 C10 Pt1 119.9(3) . . ? C12 C11 C10 122.3(4) . . ? C13 C12 C11 120.4(5) . . ? C12 C13 C14 118.8(5) . . ? C13 C14 C15 120.7(5) . . ? C14 C15 C10 122.1(5) . . ? N1 C19 C20 120.6(5) . . ? N1 C19 C31 120.9(4) . . ? C20 C19 C31 118.5(5) . . ? C21 C20 C19 120.3(5) . . ? C20 C21 C22 120.2(5) . . ? C21 C22 C30 116.7(5) . . ? C21 C22 C23 123.0(5) . . ? C30 C22 C23 120.3(5) . . ? C24 C23 C22 120.1(4) . . ? C23 C24 C25 120.9(5) . . ? C26 C25 C29 117.3(5) . . ? C26 C25 C24 122.7(5) . . ? C29 C25 C24 120.0(5) . . ? C27 C26 C25 119.3(5) . . ? C26 C27 C28 121.0(5) . . ? N2 C28 C27 120.7(4) . . ? N2 C28 C32 120.3(4) . . ? C27 C28 C32 119.0(4) . . ? N2 C29 C25 122.6(4) . . ? N2 C29 C30 118.0(4) . . ? C25 C29 C30 119.4(4) . . ? N1 C30 C22 123.4(4) . . ? N1 C30 C29 117.3(4) . . ? C22 C30 C29 119.2(4) . . ? _diffrn_measured_fraction_theta_max 0.966 _diffrn_reflns_theta_full 30.00 _diffrn_measured_fraction_theta_full 0.966 _refine_diff_density_max 1.785 _refine_diff_density_min -2.334 _refine_diff_density_rms 0.173