# 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 'Wai-Yeung Wong' _publ_contact_author_email rwywong@hkbu.edu.hk loop_ _publ_author_name 'Jie Zhang' 'Fangchao Zhao' 'Xunjin Zhu' 'Wai-Kwok Wong' 'Dongge Ma' 'Wai-Yeung Wong' data_wy2262wm _database_code_depnum_ccdc_archive 'CCDC 875500' #TrackingRef 'wy2262wm.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C28 H34 Br2 N2 O2 Pt' _chemical_formula_weight 785.48 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' 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' Br Br -0.2901 2.4595 '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 C2/c loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' _cell_length_a 29.187(4) _cell_length_b 13.3717(18) _cell_length_c 15.048(2) _cell_angle_alpha 90.00 _cell_angle_beta 109.333(2) _cell_angle_gamma 90.00 _cell_volume 5541.9(13) _cell_formula_units_Z 8 _cell_measurement_temperature 173(2) _cell_measurement_reflns_used 12287 _cell_measurement_theta_min 2.37 _cell_measurement_theta_max 25.00 _exptl_crystal_description block _exptl_crystal_colour orange _exptl_crystal_size_max 0.30 _exptl_crystal_size_mid 0.23 _exptl_crystal_size_min 0.20 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.883 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 3040 _exptl_absorpt_coefficient_mu 7.975 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.3525 _exptl_absorpt_correction_T_max 1.0000 _exptl_absorpt_process_details SADABS _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 'Smart CCD' _diffrn_measurement_method '\w and \f scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 12287 _diffrn_reflns_av_R_equivalents 0.0384 _diffrn_reflns_av_sigmaI/netI 0.0616 _diffrn_reflns_limit_h_min -34 _diffrn_reflns_limit_h_max 29 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_l_min -13 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_theta_min 2.37 _diffrn_reflns_theta_max 25.00 _reflns_number_total 4743 _reflns_number_gt 4314 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'SMART (Bruker, 1998)' _computing_cell_refinement 'SAINT (Bruker, 1999)' _computing_data_reduction SAINT _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^)+(0.0446P)^2^+51.3560P] 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 4743 _refine_ls_number_parameters 316 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0461 _refine_ls_R_factor_gt 0.0417 _refine_ls_wR_factor_ref 0.1076 _refine_ls_wR_factor_gt 0.1052 _refine_ls_goodness_of_fit_ref 1.069 _refine_ls_restrained_S_all 1.069 _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 Br1 Br 0.17752(3) 0.01279(6) 0.64515(6) 0.0417(2) Uani 1 1 d . . . Br2 Br -0.01838(3) 1.00252(6) 0.36049(7) 0.0458(2) Uani 1 1 d . . . C1 C 0.1314(2) 0.3302(5) 0.5129(5) 0.0258(15) Uani 1 1 d . . . C2 C 0.1811(2) 0.3100(5) 0.5661(5) 0.0261(15) Uani 1 1 d . . . C3 C 0.1932(3) 0.2155(5) 0.6044(5) 0.0297(16) Uani 1 1 d . . . H3A H 0.2259 0.2015 0.6414 0.036 Uiso 1 1 calc R . . C4 C 0.1583(3) 0.1407(5) 0.5894(5) 0.0287(15) Uani 1 1 d . . . C5 C 0.1112(3) 0.1577(6) 0.5369(5) 0.0303(16) Uani 1 1 d . . . H5A H 0.0881 0.1051 0.5253 0.036 Uiso 1 1 calc R . . C6 C 0.0969(2) 0.2535(5) 0.4999(5) 0.0287(15) Uani 1 1 d . . . C7 C 0.0456(3) 0.2631(6) 0.4503(6) 0.0391(19) Uani 1 1 d . . . H7A H 0.0266 0.2040 0.4424 0.047 Uiso 1 1 calc R . . C8 C -0.0303(3) 0.3518(7) 0.3757(14) 0.137(8) Uani 1 1 d . . . H8A H -0.0362 0.3628 0.4368 0.164 Uiso 1 1 calc R . . C9 C -0.0590(3) 0.2563(5) 0.3497(7) 0.042(2) Uani 1 1 d . . . H9A H -0.0471 0.2173 0.3058 0.050 Uiso 1 1 calc R . . H9B H -0.0541 0.2155 0.4070 0.050 Uiso 1 1 calc R . . C10 C -0.1121(3) 0.2777(8) 0.3040(15) 0.159(10) Uani 1 1 d . . . H10A H -0.1240 0.2296 0.2513 0.191 Uiso 1 1 calc R . . H10B H -0.1279 0.2592 0.3506 0.191 Uiso 1 1 calc R . . C11 C -0.1297(3) 0.3656(7) 0.2702(8) 0.062(3) Uani 1 1 d . . . H11A H -0.1585 0.3774 0.2899 0.075 Uiso 1 1 calc R . . H11B H -0.1419 0.3593 0.2008 0.075 Uiso 1 1 calc R . . C12 C -0.0996(3) 0.4588(5) 0.2931(5) 0.0259(15) Uani 1 1 d . . . H12A H -0.1044 0.4971 0.2344 0.031 Uiso 1 1 calc R . . H12B H -0.1108 0.5010 0.3358 0.031 Uiso 1 1 calc R . . C13 C -0.0476(3) 0.4382(6) 0.3376(10) 0.073(4) Uani 1 1 d . . . H13A H -0.0426 0.4224 0.2766 0.088 Uiso 1 1 calc R . . C14 C -0.0238(3) 0.6145(5) 0.3501(5) 0.0307(16) Uani 1 1 d . . . H14A H -0.0575 0.6297 0.3277 0.037 Uiso 1 1 calc R . . C15 C 0.0090(3) 0.6974(5) 0.3694(5) 0.0289(16) Uani 1 1 d . . . C16 C -0.0138(3) 0.7921(5) 0.3588(5) 0.0288(15) Uani 1 1 d . . . H16A H -0.0480 0.7966 0.3435 0.035 Uiso 1 1 calc R . . C17 C 0.0134(3) 0.8766(5) 0.3705(5) 0.0318(16) Uani 1 1 d . . . C18 C 0.0628(3) 0.8723(5) 0.3859(5) 0.0335(17) Uani 1 1 d . . . H18A H 0.0803 0.9330 0.3905 0.040 Uiso 1 1 calc R . . C19 C 0.0875(3) 0.7821(5) 0.3948(5) 0.0302(16) Uani 1 1 d . . . C20 C 0.0606(3) 0.6912(5) 0.3927(5) 0.0235(14) Uani 1 1 d . . . C21 C 0.2202(2) 0.3933(5) 0.5824(5) 0.0298(16) Uani 1 1 d . . . C22 C 0.2707(3) 0.3535(6) 0.6376(6) 0.044(2) Uani 1 1 d . . . H22A H 0.2946 0.4074 0.6466 0.067 Uiso 1 1 calc R . . H22B H 0.2790 0.2987 0.6025 0.067 Uiso 1 1 calc R . . H22C H 0.2710 0.3289 0.6991 0.067 Uiso 1 1 calc R . . C23 C 0.2087(3) 0.4784(5) 0.6401(6) 0.0346(18) Uani 1 1 d . . . H23A H 0.2333 0.5310 0.6500 0.052 Uiso 1 1 calc R . . H23B H 0.2089 0.4525 0.7012 0.052 Uiso 1 1 calc R . . H23C H 0.1766 0.5061 0.6059 0.052 Uiso 1 1 calc R . . C24 C 0.2220(3) 0.4349(7) 0.4882(6) 0.043(2) Uani 1 1 d . . . H24A H 0.2468 0.4873 0.5005 0.064 Uiso 1 1 calc R . . H24B H 0.1903 0.4632 0.4522 0.064 Uiso 1 1 calc R . . H24C H 0.2300 0.3809 0.4519 0.064 Uiso 1 1 calc R . . C25 C 0.1418(3) 0.7792(6) 0.4045(5) 0.0343(17) Uani 1 1 d . . . C26 C 0.1492(3) 0.7132(7) 0.3255(7) 0.046(2) Uani 1 1 d . . . H26A H 0.1379 0.6451 0.3305 0.069 Uiso 1 1 calc R . . H26B H 0.1837 0.7117 0.3320 0.069 Uiso 1 1 calc R . . H26C H 0.1306 0.7412 0.2639 0.069 Uiso 1 1 calc R . . C27 C 0.1728(3) 0.7394(7) 0.5025(6) 0.046(2) Uani 1 1 d . . . H27A H 0.1679 0.7820 0.5516 0.069 Uiso 1 1 calc R . . H27B H 0.2072 0.7403 0.5078 0.069 Uiso 1 1 calc R . . H27C H 0.1630 0.6707 0.5102 0.069 Uiso 1 1 calc R . . C28 C 0.1607(3) 0.8845(6) 0.3924(7) 0.047(2) Uani 1 1 d . . . H28A H 0.1569 0.9292 0.4411 0.071 Uiso 1 1 calc R . . H28B H 0.1421 0.9107 0.3300 0.071 Uiso 1 1 calc R . . H28C H 0.1951 0.8804 0.3983 0.071 Uiso 1 1 calc R . . N1 N 0.0231(2) 0.3446(4) 0.4157(5) 0.0334(15) Uani 1 1 d . . . N2 N -0.0121(2) 0.5207(4) 0.3601(4) 0.0203(12) Uani 1 1 d . . . O1 O 0.12122(16) 0.4233(4) 0.4805(4) 0.0309(11) Uani 1 1 d . . . O2 O 0.08463(16) 0.6065(3) 0.4132(4) 0.0294(11) Uani 1 1 d . . . Pt1 Pt 0.054199(8) 0.473497(17) 0.417083(16) 0.01724(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 Br1 0.0480(5) 0.0335(4) 0.0398(5) 0.0129(3) 0.0094(4) 0.0156(4) Br2 0.0588(6) 0.0196(4) 0.0567(6) -0.0015(3) 0.0159(4) 0.0074(4) C1 0.025(3) 0.024(4) 0.030(4) 0.002(3) 0.011(3) 0.010(3) C2 0.023(3) 0.028(4) 0.026(4) -0.002(3) 0.008(3) 0.004(3) C3 0.029(4) 0.035(4) 0.026(4) 0.000(3) 0.010(3) 0.012(3) C4 0.034(4) 0.027(4) 0.025(4) 0.006(3) 0.010(3) 0.010(3) C5 0.028(4) 0.030(4) 0.036(4) 0.001(3) 0.014(3) 0.003(3) C6 0.021(3) 0.027(4) 0.036(4) 0.004(3) 0.007(3) 0.002(3) C7 0.026(4) 0.020(4) 0.063(6) 0.003(4) 0.005(4) -0.004(3) C8 0.014(4) 0.017(5) 0.31(2) 0.042(8) -0.033(7) -0.012(4) C9 0.025(4) 0.019(4) 0.072(6) 0.006(4) 0.004(4) -0.007(3) C10 0.018(5) 0.028(5) 0.36(3) 0.039(10) -0.035(9) -0.010(4) C11 0.025(4) 0.032(5) 0.108(9) 0.009(5) -0.008(5) -0.003(4) C12 0.024(4) 0.023(3) 0.032(4) 0.001(3) 0.011(3) 0.001(3) C13 0.020(4) 0.023(4) 0.142(11) 0.012(5) -0.019(5) -0.008(4) C14 0.022(3) 0.028(4) 0.039(4) 0.002(3) 0.005(3) 0.004(3) C15 0.034(4) 0.022(3) 0.029(4) -0.001(3) 0.008(3) -0.003(3) C16 0.035(4) 0.026(4) 0.024(4) 0.003(3) 0.007(3) 0.009(3) C17 0.047(4) 0.014(3) 0.031(4) -0.002(3) 0.008(3) 0.001(3) C18 0.042(4) 0.025(4) 0.032(4) 0.000(3) 0.010(3) -0.008(3) C19 0.039(4) 0.024(4) 0.028(4) -0.004(3) 0.011(3) -0.011(3) C20 0.033(4) 0.019(3) 0.022(3) -0.002(3) 0.013(3) 0.000(3) C21 0.024(3) 0.027(4) 0.036(4) -0.006(3) 0.008(3) 0.002(3) C22 0.021(4) 0.039(5) 0.064(6) -0.010(4) 0.002(4) 0.001(3) C23 0.035(4) 0.030(4) 0.038(5) -0.008(3) 0.011(3) 0.001(3) C24 0.033(4) 0.049(5) 0.051(5) -0.018(4) 0.021(4) -0.012(4) C25 0.030(4) 0.034(4) 0.039(4) 0.000(3) 0.010(3) -0.011(3) C26 0.037(4) 0.045(5) 0.063(6) -0.009(4) 0.024(4) -0.008(4) C27 0.037(4) 0.046(5) 0.049(5) 0.003(4) 0.008(4) -0.011(4) C28 0.048(5) 0.036(5) 0.059(6) -0.001(4) 0.019(4) -0.016(4) N1 0.017(3) 0.019(3) 0.059(4) 0.005(3) 0.005(3) -0.001(2) N2 0.019(3) 0.016(3) 0.023(3) 0.003(2) 0.002(2) 0.000(2) O1 0.019(2) 0.030(3) 0.042(3) 0.007(2) 0.007(2) 0.001(2) O2 0.023(2) 0.019(2) 0.047(3) 0.001(2) 0.013(2) -0.002(2) Pt1 0.01902(17) 0.01762(16) 0.01688(17) 0.00103(9) 0.00836(11) -0.00044(9) _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 Br1 C4 1.905(7) . ? Br2 C17 1.904(7) . ? C1 O1 1.334(8) . ? C1 C6 1.405(10) . ? C1 C2 1.430(9) . ? C2 C3 1.385(10) . ? C2 C21 1.555(10) . ? C3 C4 1.391(10) . ? C4 C5 1.360(10) . ? C5 C6 1.404(10) . ? C6 C7 1.442(10) . ? C7 N1 1.289(9) . ? C8 C13 1.314(12) . ? C8 N1 1.477(10) . ? C8 C9 1.506(11) . ? C9 C10 1.500(11) . ? C10 C11 1.316(13) . ? C11 C12 1.500(11) . ? C12 C13 1.467(11) . ? C13 N2 1.475(9) . ? C14 N2 1.296(9) . ? C14 C15 1.430(10) . ? C15 C16 1.415(10) . ? C15 C20 1.431(10) . ? C16 C17 1.358(10) . ? C17 C18 1.383(11) . ? C18 C19 1.390(11) . ? C19 C20 1.442(10) . ? C19 C25 1.544(10) . ? C20 O2 1.315(8) . ? C21 C22 1.530(10) . ? C21 C23 1.534(10) . ? C21 C24 1.541(11) . ? C25 C28 1.545(10) . ? C25 C27 1.546(11) . ? C25 C26 1.552(11) . ? N1 Pt1 1.944(6) . ? N2 Pt1 1.943(6) . ? O1 Pt1 1.988(5) . ? O2 Pt1 1.997(4) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O1 C1 C6 124.6(6) . . ? O1 C1 C2 116.3(6) . . ? C6 C1 C2 119.1(6) . . ? C3 C2 C1 118.5(6) . . ? C3 C2 C21 121.0(6) . . ? C1 C2 C21 120.5(6) . . ? C2 C3 C4 121.1(6) . . ? C5 C4 C3 121.2(6) . . ? C5 C4 Br1 120.0(6) . . ? C3 C4 Br1 118.8(5) . . ? C4 C5 C6 119.6(7) . . ? C5 C6 C1 120.4(6) . . ? C5 C6 C7 114.1(6) . . ? C1 C6 C7 125.5(6) . . ? N1 C7 C6 125.9(7) . . ? C13 C8 N1 115.9(8) . . ? C13 C8 C9 122.1(8) . . ? N1 C8 C9 118.1(7) . . ? C10 C9 C8 111.0(7) . . ? C11 C10 C9 124.1(9) . . ? C10 C11 C12 121.9(8) . . ? C13 C12 C11 112.8(6) . . ? C8 C13 C12 123.7(8) . . ? C8 C13 N2 114.7(7) . . ? C12 C13 N2 120.4(7) . . ? N2 C14 C15 126.3(6) . . ? C16 C15 C14 114.4(6) . . ? C16 C15 C20 119.7(6) . . ? C14 C15 C20 125.8(6) . . ? C17 C16 C15 119.9(7) . . ? C16 C17 C18 121.3(7) . . ? C16 C17 Br2 118.5(6) . . ? C18 C17 Br2 120.2(5) . . ? C17 C18 C19 122.1(7) . . ? C18 C19 C20 117.9(7) . . ? C18 C19 C25 121.0(6) . . ? C20 C19 C25 121.1(6) . . ? O2 C20 C15 122.9(6) . . ? O2 C20 C19 118.4(6) . . ? C15 C20 C19 118.6(6) . . ? C22 C21 C23 107.6(6) . . ? C22 C21 C24 107.7(6) . . ? C23 C21 C24 109.4(6) . . ? C22 C21 C2 111.2(6) . . ? C23 C21 C2 109.6(6) . . ? C24 C21 C2 111.2(6) . . ? C19 C25 C28 111.2(7) . . ? C19 C25 C27 110.9(6) . . ? C28 C25 C27 107.9(6) . . ? C19 C25 C26 109.9(6) . . ? C28 C25 C26 106.4(7) . . ? C27 C25 C26 110.5(7) . . ? C7 N1 C8 123.1(6) . . ? C7 N1 Pt1 124.9(5) . . ? C8 N1 Pt1 111.9(5) . . ? C14 N2 C13 123.9(6) . . ? C14 N2 Pt1 123.6(5) . . ? C13 N2 Pt1 112.3(4) . . ? C1 O1 Pt1 123.8(4) . . ? C20 O2 Pt1 124.5(4) . . ? N2 Pt1 N1 83.7(2) . . ? N2 Pt1 O1 177.4(2) . . ? N1 Pt1 O1 95.0(2) . . ? N2 Pt1 O2 94.9(2) . . ? N1 Pt1 O2 177.8(2) . . ? O1 Pt1 O2 86.46(19) . . ? _diffrn_measured_fraction_theta_max 0.974 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.974 _refine_diff_density_max 1.962 _refine_diff_density_min -2.452 _refine_diff_density_rms 0.189