# Electronic Supplementary Material (ESI) for Dalton Transactions # This journal is © The Royal Society of Chemistry 2011 data_global _journal_name_full 'Dalton Trans.' _journal_coden_cambridge 0222 _journal_year ? _journal_volume ? _journal_page_first ? _publ_contact_author_email 2006rashidi@gmail.com _publ_contact_author_name 'Mehdi Rashidi' loop_ _publ_author_name 'Elham Tabei' 'Hamidreza Samouei' 'Mehdi Rashidi' data_esta025 _database_code_depnum_ccdc_archive 'CCDC 831051' #TrackingRef '- ESTA025.CIF' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C17 H15 I2 N2 P Pt' _chemical_formula_sum 'C17 H15 I2 N2 P Pt' _chemical_formula_weight 727.17 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' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' I I -0.4742 1.8119 '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 _symmetry_space_group_name_Hall '-P 2 yn' 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 8.8108(5) _cell_length_b 27.2138(14) _cell_length_c 8.9464(5) _cell_angle_alpha 90.00 _cell_angle_beta 118.732(3) _cell_angle_gamma 90.00 _cell_volume 1881.01(18) _cell_formula_units_Z 4 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 9431 _cell_measurement_theta_min 2.67 _cell_measurement_theta_max 29.08 _exptl_crystal_description block _exptl_crystal_colour yellow _exptl_crystal_size_max 0.15 _exptl_crystal_size_mid 0.08 _exptl_crystal_size_min 0.08 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 2.568 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1320 _exptl_absorpt_coefficient_mu 10.827 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.2935 _exptl_absorpt_correction_T_max 0.4779 _exptl_absorpt_process_details SADABS _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(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 APEX-II CCD' _diffrn_measurement_method '\f and w\ scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 69227 _diffrn_reflns_av_R_equivalents 0.0727 _diffrn_reflns_av_sigmaI/netI 0.0284 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min -35 _diffrn_reflns_limit_k_max 35 _diffrn_reflns_limit_l_min -11 _diffrn_reflns_limit_l_max 11 _diffrn_reflns_theta_min 2.67 _diffrn_reflns_theta_max 27.50 _reflns_number_total 4318 _reflns_number_gt 3974 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _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^)+(0.0437P)^2^+26.5219P] 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 4318 _refine_ls_number_parameters 208 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0431 _refine_ls_R_factor_gt 0.0386 _refine_ls_wR_factor_ref 0.1011 _refine_ls_wR_factor_gt 0.0994 _refine_ls_goodness_of_fit_ref 1.145 _refine_ls_restrained_S_all 1.145 _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 0.82577(4) 0.418608(10) 0.38833(4) 0.01311(10) Uani 1 1 d . . . I1 I 0.77123(8) 0.45550(2) 0.09057(7) 0.02218(14) Uani 1 1 d . . . I2 I 0.92388(7) 0.336300(18) 0.31549(7) 0.01920(13) Uani 1 1 d . . . P1 P 0.8596(3) 0.38776(7) 0.6298(2) 0.0132(4) Uani 1 1 d . . . N1 N 0.7574(9) 0.4822(3) 0.4705(8) 0.0173(14) Uani 1 1 d . . . N2 N 0.8380(9) 0.4382(2) 0.7236(9) 0.0185(14) Uani 1 1 d . . . H20 H 0.8633 0.4373 0.8315 0.022 Uiso 1 1 calc R . . C1 C 0.6958(11) 0.5233(3) 0.3760(11) 0.0205(17) Uani 1 1 d . . . H1 H 0.6750 0.5232 0.2615 0.025 Uiso 1 1 calc R . . C2 C 0.6617(12) 0.5662(3) 0.4414(11) 0.0247(18) Uani 1 1 d . . . H2 H 0.6243 0.5953 0.3747 0.030 Uiso 1 1 calc R . . C3 C 0.6834(12) 0.5653(3) 0.6041(12) 0.0250(19) Uani 1 1 d . . . H3 H 0.6568 0.5936 0.6489 0.030 Uiso 1 1 calc R . . C4 C 0.7428(12) 0.5240(3) 0.7020(12) 0.0226(18) Uani 1 1 d . . . H4 H 0.7593 0.5234 0.8150 0.027 Uiso 1 1 calc R . . C5 C 0.7793(10) 0.4822(3) 0.6308(10) 0.0153(15) Uani 1 1 d . . . C6 C 1.0622(11) 0.3616(3) 0.7839(9) 0.0170(15) Uani 1 1 d . . . C7 C 1.1992(11) 0.3922(3) 0.8882(10) 0.0207(17) Uani 1 1 d . . . H7 H 1.1847 0.4269 0.8807 0.025 Uiso 1 1 calc R . . C8 C 1.3583(12) 0.3717(4) 1.0041(11) 0.0257(19) Uani 1 1 d . . . H8 H 1.4520 0.3923 1.0769 0.031 Uiso 1 1 calc R . . C9 C 1.3784(11) 0.3211(4) 1.0121(11) 0.0248(18) Uani 1 1 d . . . H9 H 1.4877 0.3073 1.0886 0.030 Uiso 1 1 calc R . . C10 C 1.2430(12) 0.2904(4) 0.9114(12) 0.029(2) Uani 1 1 d . . . H10 H 1.2577 0.2557 0.9203 0.035 Uiso 1 1 calc R . . C11 C 1.0853(11) 0.3108(3) 0.7970(11) 0.0198(16) Uani 1 1 d . . . H11 H 0.9917 0.2898 0.7264 0.024 Uiso 1 1 calc R . . C12 C 0.6982(10) 0.3448(3) 0.6186(10) 0.0153(15) Uani 1 1 d . . . C13 C 0.7006(11) 0.3283(3) 0.7674(11) 0.0209(17) Uani 1 1 d . . . H13 H 0.7908 0.3381 0.8758 0.025 Uiso 1 1 calc R . . C14 C 0.5713(11) 0.2977(3) 0.7556(12) 0.0249(19) Uani 1 1 d . . . H14 H 0.5756 0.2853 0.8569 0.030 Uiso 1 1 calc R . . C15 C 0.4350(12) 0.2846(4) 0.5993(13) 0.028(2) Uani 1 1 d . . . H15 H 0.3438 0.2646 0.5936 0.034 Uiso 1 1 calc R . . C16 C 0.4320(12) 0.3006(3) 0.4516(11) 0.0218(17) Uani 1 1 d . . . H16 H 0.3391 0.2913 0.3440 0.026 Uiso 1 1 calc R . . C17 C 0.5639(11) 0.3302(3) 0.4593(10) 0.0198(16) Uani 1 1 d . . . H17 H 0.5632 0.3405 0.3575 0.024 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 0.01534(16) 0.00989(15) 0.01409(15) 0.00000(10) 0.00707(12) -0.00079(10) I1 0.0362(3) 0.0158(3) 0.0173(3) 0.00151(19) 0.0150(2) -0.0006(2) I2 0.0251(3) 0.0124(2) 0.0216(3) -0.00264(19) 0.0125(2) 0.0010(2) P1 0.0163(9) 0.0077(9) 0.0152(9) -0.0007(7) 0.0072(8) -0.0002(7) N1 0.017(3) 0.021(4) 0.014(3) 0.003(3) 0.008(3) 0.000(3) N2 0.030(4) 0.007(3) 0.016(3) 0.005(3) 0.009(3) 0.002(3) C1 0.026(4) 0.019(4) 0.020(4) 0.004(3) 0.013(3) 0.005(3) C2 0.033(5) 0.016(4) 0.025(4) 0.007(3) 0.014(4) 0.011(4) C3 0.034(5) 0.014(4) 0.034(5) 0.005(3) 0.021(4) 0.009(4) C4 0.031(5) 0.015(4) 0.028(4) 0.001(3) 0.019(4) 0.004(3) C5 0.022(4) 0.004(3) 0.021(4) 0.002(3) 0.011(3) -0.001(3) C6 0.021(4) 0.019(4) 0.011(3) -0.003(3) 0.007(3) 0.003(3) C7 0.021(4) 0.020(4) 0.017(4) 0.004(3) 0.007(3) -0.005(3) C8 0.024(4) 0.031(5) 0.019(4) -0.001(3) 0.007(4) -0.005(4) C9 0.011(4) 0.035(5) 0.021(4) 0.001(4) 0.002(3) 0.004(4) C10 0.031(5) 0.028(5) 0.027(5) -0.006(4) 0.014(4) 0.001(4) C11 0.019(4) 0.017(4) 0.020(4) -0.005(3) 0.007(3) -0.002(3) C12 0.018(4) 0.010(3) 0.018(4) 0.003(3) 0.008(3) 0.002(3) C13 0.021(4) 0.016(4) 0.021(4) 0.001(3) 0.006(3) 0.000(3) C14 0.022(4) 0.029(5) 0.028(4) 0.011(4) 0.014(4) 0.002(4) C15 0.023(4) 0.030(5) 0.037(5) 0.011(4) 0.018(4) -0.002(4) C16 0.026(4) 0.009(4) 0.027(4) -0.001(3) 0.009(4) -0.003(3) C17 0.020(4) 0.021(4) 0.017(4) 0.003(3) 0.008(3) 0.003(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 N1 2.079(7) . ? Pt1 P1 2.200(2) . ? Pt1 I2 2.5944(6) . ? Pt1 I1 2.6654(6) . ? P1 N2 1.667(7) . ? P1 C6 1.796(8) . ? P1 C12 1.806(8) . ? N1 C1 1.350(11) . ? N1 C5 1.352(10) . ? N2 C5 1.405(9) . ? N2 H20 0.8800 . ? C1 C2 1.401(12) . ? C1 H1 0.9500 . ? C2 C3 1.374(13) . ? C2 H2 0.9500 . ? C3 C4 1.364(12) . ? C3 H3 0.9500 . ? C4 C5 1.415(11) . ? C4 H4 0.9500 . ? C6 C7 1.393(11) . ? C6 C11 1.397(12) . ? C7 C8 1.399(12) . ? C7 H7 0.9500 . ? C8 C9 1.386(13) . ? C8 H8 0.9500 . ? C9 C10 1.378(13) . ? C9 H9 0.9500 . ? C10 C11 1.385(13) . ? C10 H10 0.9500 . ? C11 H11 0.9500 . ? C12 C13 1.395(11) . ? C12 C17 1.403(11) . ? C13 C14 1.374(12) . ? C13 H13 0.9500 . ? C14 C15 1.382(13) . ? C14 H14 0.9500 . ? C15 C16 1.380(13) . ? C15 H15 0.9500 . ? C16 C17 1.389(12) . ? C16 H16 0.9500 . ? C17 H17 0.9500 . ? 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 Pt1 P1 84.01(19) . . ? N1 Pt1 I2 174.53(18) . . ? P1 Pt1 I2 90.75(5) . . ? N1 Pt1 I1 95.54(18) . . ? P1 Pt1 I1 177.71(6) . . ? I2 Pt1 I1 89.767(19) . . ? N2 P1 C6 104.5(4) . . ? N2 P1 C12 106.5(4) . . ? C6 P1 C12 104.6(4) . . ? N2 P1 Pt1 100.7(2) . . ? C6 P1 Pt1 121.3(3) . . ? C12 P1 Pt1 117.5(3) . . ? C1 N1 C5 118.3(7) . . ? C1 N1 Pt1 124.5(5) . . ? C5 N1 Pt1 117.2(5) . . ? C5 N2 P1 120.1(6) . . ? C5 N2 H20 119.9 . . ? P1 N2 H20 119.9 . . ? N1 C1 C2 122.1(8) . . ? N1 C1 H1 118.9 . . ? C2 C1 H1 118.9 . . ? C3 C2 C1 118.6(8) . . ? C3 C2 H2 120.7 . . ? C1 C2 H2 120.7 . . ? C4 C3 C2 120.7(8) . . ? C4 C3 H3 119.6 . . ? C2 C3 H3 119.6 . . ? C3 C4 C5 118.3(8) . . ? C3 C4 H4 120.9 . . ? C5 C4 H4 120.9 . . ? N1 C5 N2 116.8(7) . . ? N1 C5 C4 122.0(7) . . ? N2 C5 C4 121.2(7) . . ? C7 C6 C11 119.5(8) . . ? C7 C6 P1 120.0(6) . . ? C11 C6 P1 120.5(6) . . ? C6 C7 C8 119.6(8) . . ? C6 C7 H7 120.2 . . ? C8 C7 H7 120.2 . . ? C9 C8 C7 119.6(8) . . ? C9 C8 H8 120.2 . . ? C7 C8 H8 120.2 . . ? C10 C9 C8 121.3(8) . . ? C10 C9 H9 119.3 . . ? C8 C9 H9 119.3 . . ? C9 C10 C11 119.1(9) . . ? C9 C10 H10 120.5 . . ? C11 C10 H10 120.5 . . ? C10 C11 C6 120.9(8) . . ? C10 C11 H11 119.6 . . ? C6 C11 H11 119.6 . . ? C13 C12 C17 119.8(8) . . ? C13 C12 P1 120.4(6) . . ? C17 C12 P1 119.8(6) . . ? C14 C13 C12 119.4(8) . . ? C14 C13 H13 120.3 . . ? C12 C13 H13 120.3 . . ? C13 C14 C15 121.3(8) . . ? C13 C14 H14 119.4 . . ? C15 C14 H14 119.4 . . ? C16 C15 C14 119.7(8) . . ? C16 C15 H15 120.2 . . ? C14 C15 H15 120.2 . . ? C15 C16 C17 120.4(8) . . ? C15 C16 H16 119.8 . . ? C17 C16 H16 119.8 . . ? C16 C17 C12 119.5(8) . . ? C16 C17 H17 120.3 . . ? C12 C17 H17 120.3 . . ? 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 N1 Pt1 P1 N2 -8.5(3) . . . . ? I2 Pt1 P1 N2 170.0(3) . . . . ? N1 Pt1 P1 C6 -123.0(4) . . . . ? I2 Pt1 P1 C6 55.5(3) . . . . ? N1 Pt1 P1 C12 106.6(3) . . . . ? I2 Pt1 P1 C12 -74.9(3) . . . . ? P1 Pt1 N1 C1 -173.5(7) . . . . ? I1 Pt1 N1 C1 4.2(7) . . . . ? P1 Pt1 N1 C5 7.6(6) . . . . ? I1 Pt1 N1 C5 -174.6(6) . . . . ? C6 P1 N2 C5 137.0(6) . . . . ? C12 P1 N2 C5 -112.7(7) . . . . ? Pt1 P1 N2 C5 10.4(7) . . . . ? C5 N1 C1 C2 2.8(13) . . . . ? Pt1 N1 C1 C2 -176.0(7) . . . . ? N1 C1 C2 C3 -3.4(14) . . . . ? C1 C2 C3 C4 2.3(14) . . . . ? C2 C3 C4 C5 -0.8(14) . . . . ? C1 N1 C5 N2 177.9(7) . . . . ? Pt1 N1 C5 N2 -3.2(9) . . . . ? C1 N1 C5 C4 -1.2(12) . . . . ? Pt1 N1 C5 C4 177.7(6) . . . . ? P1 N2 C5 N1 -5.7(10) . . . . ? P1 N2 C5 C4 173.4(7) . . . . ? C3 C4 C5 N1 0.2(13) . . . . ? C3 C4 C5 N2 -178.9(8) . . . . ? N2 P1 C6 C7 -35.5(7) . . . . ? C12 P1 C6 C7 -147.2(7) . . . . ? Pt1 P1 C6 C7 77.1(7) . . . . ? N2 P1 C6 C11 146.4(7) . . . . ? C12 P1 C6 C11 34.7(7) . . . . ? Pt1 P1 C6 C11 -101.1(7) . . . . ? C11 C6 C7 C8 0.2(12) . . . . ? P1 C6 C7 C8 -177.9(6) . . . . ? C6 C7 C8 C9 0.9(13) . . . . ? C7 C8 C9 C10 -1.9(14) . . . . ? C8 C9 C10 C11 1.7(14) . . . . ? C9 C10 C11 C6 -0.5(13) . . . . ? C7 C6 C11 C10 -0.4(12) . . . . ? P1 C6 C11 C10 177.7(7) . . . . ? N2 P1 C12 C13 -60.7(7) . . . . ? C6 P1 C12 C13 49.7(7) . . . . ? Pt1 P1 C12 C13 -172.5(6) . . . . ? N2 P1 C12 C17 115.6(7) . . . . ? C6 P1 C12 C17 -134.1(7) . . . . ? Pt1 P1 C12 C17 3.7(8) . . . . ? C17 C12 C13 C14 0.3(12) . . . . ? P1 C12 C13 C14 176.5(7) . . . . ? C12 C13 C14 C15 -2.7(14) . . . . ? C13 C14 C15 C16 3.0(15) . . . . ? C14 C15 C16 C17 -0.7(14) . . . . ? C15 C16 C17 C12 -1.6(13) . . . . ? C13 C12 C17 C16 1.8(12) . . . . ? P1 C12 C17 C16 -174.4(6) . . . . ? _diffrn_measured_fraction_theta_max 0.998 _diffrn_reflns_theta_full 27.50 _diffrn_measured_fraction_theta_full 0.998 _refine_diff_density_max 2.762 _refine_diff_density_min -1.801 _refine_diff_density_rms 0.240