Supplementary Material (ESI) for Dalton Transactions This journal is (c) The Royal Society of Chemistry 2006 data_global _journal_name_full 'Dalton Trans.' _journal_coden_Cambridge 0222 _publ_contact_author_name 'Nicholas Long' _publ_contact_author_address ; Department of Chemistry Imperial College London Exhibition Road South Kensington London SW7 2AZ UNITED KINGDOM ; _publ_contact_author_email N.LONG@IMPERIAL.AC.UK _publ_section_title ; New S/O-substituted ferrocenediyl ligands and their metal complexes ; loop_ _publ_author_name 'Nicholas Long' 'Robert C. J. Atkinson' 'Vernon C. Gibson' 'Lara J. West' 'Andrew J. P. White' data_Compound_11 _database_code_depnum_ccdc_archive 'CCDC 292849' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C24 H28 Cl2 Fe2 O2 Pt S2' _chemical_formula_weight 790.27 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' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.1246 0.1234 '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' Fe Fe 0.3463 0.8444 '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 10.1812(5) _cell_length_b 7.9632(3) _cell_length_c 15.9154(7) _cell_angle_alpha 90.00 _cell_angle_beta 95.796(4) _cell_angle_gamma 90.00 _cell_volume 1283.74(10) _cell_formula_units_Z 2 _cell_measurement_temperature 173(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min 3.8528 _cell_measurement_theta_max 32.6415 _exptl_crystal_description blocks _exptl_crystal_colour Orange _exptl_crystal_size_max 0.11 _exptl_crystal_size_mid 0.10 _exptl_crystal_size_min 0.09 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 2.044 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 768 _exptl_absorpt_coefficient_mu 6.942 _exptl_absorpt_correction_type 'numeric analytical' _exptl_absorpt_correction_T_min 0.36911 _exptl_absorpt_correction_T_max 0.61634 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 173(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'Enhance (Mo) X-ray Source' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'OD Xcalibur 3' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 15.9863 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 12455 _diffrn_reflns_av_R_equivalents 0.0161 _diffrn_reflns_av_sigmaI/netI 0.0123 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_l_min -24 _diffrn_reflns_limit_l_max 24 _diffrn_reflns_theta_min 4.02 _diffrn_reflns_theta_max 32.72 _reflns_number_total 4371 _reflns_number_gt 4271 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'CrysAlis CCD, Oxford Diffraction Ltd' _computing_cell_refinement 'CrysAlis RED, Oxford Diffraction Ltd' _computing_data_reduction 'CrysAlis RED, Oxford Diffraction Ltd' _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^)+(0.0114P)^2^+4.4581P] 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 SHELXL _refine_ls_extinction_coef 0.00033(12) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_number_reflns 4371 _refine_ls_number_parameters 152 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0308 _refine_ls_R_factor_gt 0.0300 _refine_ls_wR_factor_ref 0.0589 _refine_ls_wR_factor_gt 0.0584 _refine_ls_goodness_of_fit_ref 1.195 _refine_ls_restrained_S_all 1.195 _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 Pt Pt 0.5000 0.5000 0.0000 0.01836(5) Uani 1 2 d S . . Fe Fe 0.24726(4) 0.75129(6) 0.24105(3) 0.02155(8) Uani 1 1 d . . . Cl Cl 0.63105(8) 0.73467(10) -0.00303(6) 0.03158(16) Uani 1 1 d . . . S S 0.31889(7) 0.63881(10) 0.04247(4) 0.02209(13) Uani 1 1 d . . . C1 C 0.3384(3) 0.6215(4) 0.15359(17) 0.0205(5) Uani 1 1 d . . . C2 C 0.2628(3) 0.5086(4) 0.1998(2) 0.0251(5) Uani 1 1 d . . . H2A H 0.1887 0.4352 0.1758 0.030 Uiso 1 1 calc R . . C3 C 0.3130(4) 0.5210(5) 0.2867(2) 0.0317(7) Uani 1 1 d . . . H3A H 0.2791 0.4586 0.3346 0.038 Uiso 1 1 calc R . . C4 C 0.4180(3) 0.6398(5) 0.2935(2) 0.0307(7) Uani 1 1 d . . . H4A H 0.4704 0.6750 0.3472 0.037 Uiso 1 1 calc R . . C5 C 0.4349(3) 0.7016(4) 0.21164(19) 0.0248(6) Uani 1 1 d . . . H5A H 0.5016 0.7863 0.1973 0.030 Uiso 1 1 calc R . . C6 C 0.0998(3) 0.9073(4) 0.1834(2) 0.0263(6) Uani 1 1 d . . . O6 O 0.0544(2) 0.9243(4) 0.10064(16) 0.0347(5) Uani 1 1 d . . . C7 C 0.2086(3) 1.0030(4) 0.2213(2) 0.0312(7) Uani 1 1 d . . . H7A H 0.2634 1.0844 0.1921 0.037 Uiso 1 1 calc R . . C8 C 0.2224(4) 0.9637(5) 0.3095(2) 0.0417(9) Uani 1 1 d . . . H8A H 0.2890 1.0133 0.3530 0.050 Uiso 1 1 calc R . . C9 C 0.1255(4) 0.8422(6) 0.3248(2) 0.0418(9) Uani 1 1 d . . . H9A H 0.1123 0.7918 0.3809 0.050 Uiso 1 1 calc R . . C10 C 0.0498(3) 0.8044(5) 0.2462(2) 0.0324(7) Uani 1 1 d . . . H10A H -0.0252 0.7231 0.2373 0.039 Uiso 1 1 calc R . . C11 C 0.3387(4) 0.8615(4) 0.0275(2) 0.0344(7) Uani 1 1 d . . . H11A H 0.2620 0.9209 0.0454 0.052 Uiso 1 1 calc R . . H11B H 0.3460 0.8845 -0.0324 0.052 Uiso 1 1 calc R . . H11C H 0.4189 0.9000 0.0612 0.052 Uiso 1 1 calc R . . C12 C -0.0316(4) 0.7946(6) 0.0668(3) 0.0451(10) Uani 1 1 d . . . H12A H -0.0592 0.8181 0.0072 0.068 Uiso 1 1 calc R . . H12B H -0.1095 0.7899 0.0982 0.068 Uiso 1 1 calc R . . H12C H 0.0147 0.6867 0.0717 0.068 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 Pt 0.02039(7) 0.01827(7) 0.01646(7) -0.00127(5) 0.00212(4) -0.00033(5) Fe 0.01988(18) 0.0244(2) 0.02061(17) -0.00200(15) 0.00303(13) 0.00329(15) Cl 0.0268(3) 0.0217(3) 0.0459(4) 0.0007(3) 0.0020(3) -0.0052(3) S 0.0233(3) 0.0228(3) 0.0205(3) -0.0002(2) 0.0035(2) 0.0025(3) C1 0.0205(11) 0.0203(12) 0.0213(11) 0.0005(10) 0.0050(9) 0.0019(10) C2 0.0292(14) 0.0197(13) 0.0276(13) -0.0003(11) 0.0091(11) 0.0000(11) C3 0.0395(17) 0.0330(17) 0.0239(14) 0.0084(12) 0.0095(12) 0.0091(14) C4 0.0283(14) 0.0376(18) 0.0255(14) 0.0010(13) 0.0001(11) 0.0110(13) C5 0.0195(12) 0.0290(15) 0.0258(13) -0.0030(11) 0.0020(10) 0.0022(11) C6 0.0217(12) 0.0286(15) 0.0288(14) -0.0017(12) 0.0029(10) 0.0046(11) O6 0.0287(11) 0.0403(14) 0.0338(12) 0.0084(11) -0.0031(9) 0.0002(10) C7 0.0277(14) 0.0235(14) 0.0414(18) -0.0045(13) -0.0013(13) 0.0056(12) C8 0.0410(19) 0.045(2) 0.0368(18) -0.0204(16) -0.0080(15) 0.0175(17) C9 0.0409(19) 0.059(3) 0.0268(15) -0.0017(16) 0.0112(14) 0.0221(19) C10 0.0225(14) 0.0411(19) 0.0348(16) 0.0049(14) 0.0091(12) 0.0071(13) C11 0.047(2) 0.0218(15) 0.0370(17) 0.0077(13) 0.0152(15) 0.0103(14) C12 0.0315(18) 0.062(3) 0.0392(19) -0.0028(19) -0.0078(15) -0.0054(18) _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 Pt Cl 2.2995(8) 3_665 ? Pt Cl 2.2995(8) . ? Pt S 2.3088(7) . ? Pt S 2.3088(7) 3_665 ? Fe C1 2.032(3) . ? Fe C8 2.041(4) . ? Fe C9 2.043(3) . ? Fe C5 2.050(3) . ? Fe C2 2.052(3) . ? Fe C4 2.053(3) . ? Fe C3 2.059(3) . ? Fe C7 2.061(3) . ? Fe C10 2.064(3) . ? Fe C6 2.087(3) . ? S C1 1.765(3) . ? S C11 1.803(3) . ? C1 C5 1.429(4) . ? C1 C2 1.434(4) . ? C2 C3 1.428(5) . ? C3 C4 1.424(5) . ? C4 C5 1.419(4) . ? C6 O6 1.359(4) . ? C6 C10 1.425(5) . ? C6 C7 1.427(5) . ? O6 C12 1.424(5) . ? C7 C8 1.430(6) . ? C8 C9 1.420(7) . ? C9 C10 1.434(5) . ? 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 Cl Pt Cl 180.00(2) 3_665 . ? Cl Pt S 84.30(3) 3_665 . ? Cl Pt S 95.70(3) . . ? Cl Pt S 95.70(3) 3_665 3_665 ? Cl Pt S 84.30(3) . 3_665 ? S Pt S 180.00(3) . 3_665 ? C1 Fe C8 151.26(16) . . ? C1 Fe C9 167.65(16) . . ? C8 Fe C9 40.69(19) . . ? C1 Fe C5 40.97(11) . . ? C8 Fe C5 116.76(16) . . ? C9 Fe C5 149.10(15) . . ? C1 Fe C2 41.12(12) . . ? C8 Fe C2 165.60(16) . . ? C9 Fe C2 127.89(17) . . ? C5 Fe C2 68.99(13) . . ? C1 Fe C4 68.41(12) . . ? C8 Fe C4 106.67(15) . . ? C9 Fe C4 115.63(14) . . ? C5 Fe C4 40.48(13) . . ? C2 Fe C4 68.47(14) . . ? C1 Fe C3 68.54(12) . . ? C8 Fe C3 127.09(16) . . ? C9 Fe C3 106.41(15) . . ? C5 Fe C3 68.39(14) . . ? C2 Fe C3 40.64(13) . . ? C4 Fe C3 40.51(15) . . ? C1 Fe C7 118.93(14) . . ? C8 Fe C7 40.81(16) . . ? C9 Fe C7 68.62(17) . . ? C5 Fe C7 108.71(14) . . ? C2 Fe C7 152.52(14) . . ? C4 Fe C7 128.57(15) . . ? C3 Fe C7 165.99(15) . . ? C1 Fe C10 130.20(14) . . ? C8 Fe C10 68.61(16) . . ? C9 Fe C10 40.87(15) . . ? C5 Fe C10 169.13(13) . . ? C2 Fe C10 108.22(15) . . ? C4 Fe C10 149.38(14) . . ? C3 Fe C10 116.83(15) . . ? C7 Fe C10 68.60(15) . . ? C1 Fe C6 111.08(12) . . ? C8 Fe C6 67.60(14) . . ? C9 Fe C6 67.60(14) . . ? C5 Fe C6 131.26(13) . . ? C2 Fe C6 119.69(13) . . ? C4 Fe C6 167.88(14) . . ? C3 Fe C6 151.44(15) . . ? C7 Fe C6 40.25(13) . . ? C10 Fe C6 40.15(13) . . ? C1 S C11 101.92(16) . . ? C1 S Pt 104.10(10) . . ? C11 S Pt 109.18(12) . . ? C5 C1 C2 108.5(3) . . ? C5 C1 S 127.9(2) . . ? C2 C1 S 123.4(2) . . ? C5 C1 Fe 70.22(16) . . ? C2 C1 Fe 70.20(16) . . ? S C1 Fe 129.34(16) . . ? C3 C2 C1 107.2(3) . . ? C3 C2 Fe 69.96(19) . . ? C1 C2 Fe 68.68(17) . . ? C4 C3 C2 108.2(3) . . ? C4 C3 Fe 69.49(19) . . ? C2 C3 Fe 69.41(18) . . ? C5 C4 C3 108.7(3) . . ? C5 C4 Fe 69.68(17) . . ? C3 C4 Fe 70.00(19) . . ? C4 C5 C1 107.4(3) . . ? C4 C5 Fe 69.84(18) . . ? C1 C5 Fe 68.81(16) . . ? O6 C6 C10 128.8(3) . . ? O6 C6 C7 122.0(3) . . ? C10 C6 C7 109.2(3) . . ? O6 C6 Fe 130.2(2) . . ? C10 C6 Fe 69.05(18) . . ? C7 C6 Fe 68.87(18) . . ? C6 O6 C12 115.5(3) . . ? C6 C7 C8 107.0(3) . . ? C6 C7 Fe 70.88(19) . . ? C8 C7 Fe 68.9(2) . . ? C9 C8 C7 108.5(3) . . ? C9 C8 Fe 69.7(2) . . ? C7 C8 Fe 70.3(2) . . ? C8 C9 C10 108.4(3) . . ? C8 C9 Fe 69.6(2) . . ? C10 C9 Fe 70.38(19) . . ? C6 C10 C9 107.0(3) . . ? C6 C10 Fe 70.80(18) . . ? C9 C10 Fe 68.75(19) . . ? _diffrn_measured_fraction_theta_max 0.924 _diffrn_reflns_theta_full 32.72 _diffrn_measured_fraction_theta_full 0.924 _refine_diff_density_max 3.297 _refine_diff_density_min -0.849 _refine_diff_density_rms 0.125 #===END