Supplementary Material (ESI) for Dalton Transactions This journal is (c) The Royal Society of Chemistry 2007 data_global _journal_name_full 'Dalton Trans.' _journal_coden_Cambridge 0222 _publ_contact_author_name 'Armando Pombeiro' _publ_contact_author_address ; Centro de Quimica Estrutural, Complexo I Instituto Superior Tecnico Av. Rovisco Pais Lisbon 1049-001 PORTUGAL ; _publ_contact_author_email POMBEIRO@IST.UTL.PT _publ_section_title ; Mixed Unsymmetric Oxadiazoline and/or Imine Platinum(II) Complexes ; loop_ _publ_author_name 'Armando J. L. Pombeiro' 'Adilia Charmier' 'M.F.C.G.da Silva' 'Jamal Lasri' data_jl80f4b _database_code_depnum_ccdc_archive 'CCDC 641242' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C11 H17 Cl2 N3 O5 Pt1' _chemical_formula_sum 'C11 H17 Cl2 N3 O5 Pt' _chemical_formula_weight 537.27 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' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Orthorhombic _symmetry_space_group_name_H-M Pccn loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y+1/2, z' 'x+1/2, -y, -z+1/2' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, y-1/2, -z' '-x-1/2, y, z-1/2' 'x, -y-1/2, z-1/2' _cell_length_a 15.1631(4) _cell_length_b 29.3035(7) _cell_length_c 7.5829(2) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 3369.32(15) _cell_formula_units_Z 8 _cell_measurement_temperature 150(2) _cell_measurement_reflns_used 6625 _cell_measurement_theta_min 2.69 _cell_measurement_theta_max 31.61 _exptl_crystal_description plate _exptl_crystal_colour yellow _exptl_crystal_size_max 0.18 _exptl_crystal_size_mid 0.14 _exptl_crystal_size_min 0.11 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 2.118 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2048 _exptl_absorpt_coefficient_mu 8.670 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.3044 _exptl_absorpt_correction_T_max 0.4489 _exptl_absorpt_process_details SADABS _exptl_special_details ; ? ; _diffrn_ambient_temperature 150(2) _diffrn_radiation_wavelength 0.71069 _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 scan' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 18444 _diffrn_reflns_av_R_equivalents 0.0322 _diffrn_reflns_av_sigmaI/netI 0.0230 _diffrn_reflns_limit_h_min -18 _diffrn_reflns_limit_h_max 18 _diffrn_reflns_limit_k_min -34 _diffrn_reflns_limit_k_max 35 _diffrn_reflns_limit_l_min -9 _diffrn_reflns_limit_l_max 8 _diffrn_reflns_theta_min 2.69 _diffrn_reflns_theta_max 25.34 _reflns_number_total 3069 _reflns_number_gt 2699 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution ? _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _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^)+(0.0336P)^2^+7.5213P] 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 3069 _refine_ls_number_parameters 213 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0345 _refine_ls_R_factor_gt 0.0283 _refine_ls_wR_factor_ref 0.0701 _refine_ls_wR_factor_gt 0.0684 _refine_ls_goodness_of_fit_ref 1.173 _refine_ls_restrained_S_all 1.173 _refine_ls_shift/su_max 0.023 _refine_ls_shift/su_mean 0.002 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 C10 C 0.1449(4) 0.09942(19) 0.9534(8) 0.0254(12) Uani 1 1 d . . . C11 C 0.1320(3) 0.14407(18) 0.8647(8) 0.0253(12) Uani 1 1 d . . . H11A H 0.0704 0.1463 0.8226 0.030 Uiso 1 1 calc R . . H11B H 0.1712 0.1458 0.7606 0.030 Uiso 1 1 calc R . . C12 C 0.1512(4) 0.1837(2) 0.9855(8) 0.0282(13) Uani 1 1 d . . . C13 C 0.3239(3) 0.03450(19) 1.0566(7) 0.0243(12) Uani 1 1 d . . . C20 C -0.2443(3) 0.11546(17) 1.0605(7) 0.0209(11) Uani 1 1 d . . . C21 C -0.3326(4) 0.1332(2) 1.0877(9) 0.0286(13) Uani 1 1 d . . . C22 C -0.3273(3) 0.17501(17) 1.2053(7) 0.0232(12) Uani 1 1 d . . . C122 C 0.1245(5) 0.2638(2) 1.0058(9) 0.0479(18) Uani 1 1 d . . . H12A H 0.0929 0.2878 0.9415 0.072 Uiso 1 1 calc R . . H12B H 0.1874 0.2713 1.0106 0.072 Uiso 1 1 calc R . . H12C H 0.1011 0.2616 1.1260 0.072 Uiso 1 1 calc R . . C131 C 0.3993(4) 0.0625(2) 0.9886(7) 0.0284(13) Uani 1 1 d . . . H13A H 0.3764 0.0900 0.9312 0.043 Uiso 1 1 calc R . . H13B H 0.4331 0.0445 0.9031 0.043 Uiso 1 1 calc R . . H13C H 0.4376 0.0712 1.0870 0.043 Uiso 1 1 calc R . . C132 C 0.3437(3) -0.00968(18) 1.1466(8) 0.0295(13) Uani 1 1 d . . . H13D H 0.2885 -0.0240 1.1844 0.044 Uiso 1 1 calc R . . H13E H 0.3811 -0.0040 1.2497 0.044 Uiso 1 1 calc R . . H13F H 0.3747 -0.0300 1.0646 0.044 Uiso 1 1 calc R . . C222 C -0.4052(4) 0.2347(2) 1.3344(10) 0.0449(17) Uani 1 1 d . . . H22A H -0.4638 0.2487 1.3332 0.067 Uiso 1 1 calc R . . H22B H -0.3611 0.2572 1.2973 0.067 Uiso 1 1 calc R . . H22C H -0.3915 0.2242 1.4540 0.067 Uiso 1 1 calc R . . N1 N 0.0813(3) 0.07464(17) 1.0101(6) 0.0208(10) Uani 1 1 d . . . N2 N -0.1738(3) 0.10379(16) 1.0445(6) 0.0234(10) Uani 1 1 d . . . N11 N 0.2422(3) 0.04423(15) 1.0493(6) 0.0256(10) Uani 1 1 d . . . O1 O 0.2297(2) 0.08776(12) 0.9600(5) 0.0269(9) Uani 1 1 d . . . O121 O 0.1949(3) 0.18259(13) 1.1161(6) 0.0360(10) Uani 1 1 d . . . O122 O 0.1127(3) 0.22085(13) 0.9166(6) 0.0368(10) Uani 1 1 d . . . O221 O -0.2621(3) 0.18599(14) 1.2845(6) 0.0355(10) Uani 1 1 d . . . O222 O -0.4039(2) 0.19591(13) 1.2133(6) 0.0354(10) Uani 1 1 d . . . Cl1 Cl -0.01761(9) 0.14665(5) 1.22056(19) 0.0283(3) Uani 1 1 d . . . Cl2 Cl -0.07629(8) 0.03350(4) 0.81845(18) 0.0256(3) Uani 1 1 d . . . Pt1 Pt -0.046779(12) 0.089300(7) 1.02320(3) 0.01925(9) Uani 1 1 d . . . H21A H -0.357(4) 0.139(2) 0.984(9) 0.038(19) Uiso 1 1 d . . . H1 H 0.102(3) 0.0487(19) 1.048(6) 0.010(13) Uiso 1 1 d . . . H21B H -0.372(5) 0.111(2) 1.145(10) 0.05(2) Uiso 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 C10 0.024(3) 0.023(3) 0.029(3) -0.003(2) 0.000(2) 0.000(2) C11 0.018(3) 0.028(3) 0.030(3) 0.008(2) 0.001(2) -0.002(2) C12 0.021(3) 0.030(3) 0.034(4) 0.007(3) -0.002(2) -0.002(2) C13 0.023(3) 0.028(3) 0.021(3) -0.007(2) 0.001(2) 0.002(2) C20 0.018(3) 0.021(3) 0.023(3) 0.002(2) 0.000(2) -0.002(2) C21 0.018(3) 0.034(3) 0.034(4) 0.003(3) 0.000(3) 0.003(2) C22 0.023(3) 0.019(3) 0.028(3) 0.009(2) 0.005(2) 0.000(2) C122 0.062(5) 0.030(4) 0.052(5) -0.006(3) -0.012(3) -0.005(3) C131 0.021(3) 0.031(3) 0.033(3) -0.001(3) 0.000(2) -0.001(2) C132 0.025(3) 0.028(3) 0.035(3) 0.004(3) -0.004(2) 0.003(2) C222 0.036(4) 0.030(3) 0.069(5) -0.010(3) 0.015(3) 0.004(3) N1 0.017(2) 0.023(2) 0.023(3) 0.003(2) 0.0021(18) 0.005(2) N2 0.022(3) 0.021(2) 0.027(3) 0.005(2) 0.000(2) -0.0022(19) N11 0.020(2) 0.025(2) 0.031(3) 0.004(2) 0.002(2) 0.0010(19) O1 0.0166(19) 0.028(2) 0.036(2) 0.0113(18) 0.0022(16) 0.0022(15) O121 0.036(2) 0.031(2) 0.041(3) 0.002(2) -0.011(2) -0.0054(18) O122 0.039(2) 0.025(2) 0.046(3) 0.001(2) -0.008(2) 0.0062(18) O221 0.030(2) 0.031(2) 0.046(3) -0.003(2) -0.007(2) 0.0004(18) O222 0.020(2) 0.032(2) 0.054(3) -0.003(2) 0.0085(19) 0.0042(16) Cl1 0.0224(6) 0.0284(7) 0.0340(8) -0.0056(6) 0.0043(6) -0.0005(5) Cl2 0.0235(6) 0.0215(6) 0.0317(8) -0.0014(6) -0.0010(5) -0.0010(5) Pt1 0.01453(13) 0.01916(13) 0.02406(14) 0.00305(8) 0.00178(8) 0.00132(7) _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 C10 N1 1.282(7) . ? C10 O1 1.330(7) . ? C10 C11 1.484(8) . ? C11 C12 1.509(8) . ? C12 O121 1.192(7) . ? C12 O122 1.340(7) . ? C13 N11 1.272(7) . ? C13 C132 1.494(8) . ? C13 C131 1.498(8) . ? C20 N2 1.128(7) . ? C20 C21 1.451(7) . ? C21 C22 1.517(8) . ? C22 O221 1.202(6) . ? C22 O222 1.314(6) . ? C122 O122 1.441(7) . ? C222 O222 1.461(7) . ? N1 Pt1 1.991(4) . ? N2 Pt1 1.980(5) . ? N11 O1 1.457(6) . ? Cl1 Pt1 2.2933(14) . ? Cl2 Pt1 2.2987(13) . ? 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 N1 C10 O1 124.7(5) . . ? N1 C10 C11 123.5(5) . . ? O1 C10 C11 111.8(5) . . ? C10 C11 C12 112.3(5) . . ? O121 C12 O122 126.1(6) . . ? O121 C12 C11 126.2(5) . . ? O122 C12 C11 107.7(5) . . ? N11 C13 C132 114.2(5) . . ? N11 C13 C131 127.2(5) . . ? C132 C13 C131 118.5(5) . . ? N2 C20 C21 176.0(6) . . ? C20 C21 C22 108.9(5) . . ? O221 C22 O222 125.4(5) . . ? O221 C22 C21 123.6(5) . . ? O222 C22 C21 111.0(5) . . ? C10 N1 Pt1 128.9(4) . . ? C20 N2 Pt1 174.5(5) . . ? C13 N11 O1 110.1(4) . . ? C10 O1 N11 111.6(4) . . ? C12 O122 C122 118.2(5) . . ? C22 O222 C222 113.8(5) . . ? N2 Pt1 N1 178.16(19) . . ? N2 Pt1 Cl1 88.69(14) . . ? N1 Pt1 Cl1 90.14(14) . . ? N2 Pt1 Cl2 91.05(14) . . ? N1 Pt1 Cl2 90.16(14) . . ? Cl1 Pt1 Cl2 178.20(5) . . ? _diffrn_measured_fraction_theta_max 0.996 _diffrn_reflns_theta_full 25.34 _diffrn_measured_fraction_theta_full 0.996 _refine_diff_density_max 1.449 _refine_diff_density_min -1.452 _refine_diff_density_rms 0.128