# Supplementary Material (ESI) for Dalton Transactions # This journal is © The Royal Society of Chemistry 2001 # CCDC Number: 186/2327 data_RuO2CCF34Phz _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common [Ru2(O2CCF3)4(phz)] _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C20 H8 F12 N2 O8 Ru2' _chemical_formula_weight 834.42 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' 'F' 'F' 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Ru' 'Ru' -1.2594 0.8363 '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' _symmetry_cell_setting ? _symmetry_space_group_name_H-M ? loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 8.574(5) _cell_length_b 8.863(5) _cell_length_c 9.006(5) _cell_angle_alpha 112.649(5) _cell_angle_beta 93.209(5) _cell_angle_gamma 90.088(5) _cell_volume 630.4(6) _cell_formula_units_Z 1 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description ? _exptl_crystal_colour ? _exptl_crystal_size_max 0.32 _exptl_crystal_size_mid 0.15 _exptl_crystal_size_min 0.12 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 2.198 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 402 _exptl_absorpt_coefficient_mu 1.338 _exptl_absorpt_correction_type ? _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(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 ? _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 4653 _diffrn_reflns_av_R_equivalents 0.0144 _diffrn_reflns_av_sigmaI/netI 0.0206 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_k_max 8 _diffrn_reflns_limit_l_min -11 _diffrn_reflns_limit_l_max 11 _diffrn_reflns_theta_min 2.38 _diffrn_reflns_theta_max 28.34 _reflns_number_total 2852 _reflns_number_gt 2657 _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^)+(0.0383P)^2^+0.6191P] 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 2852 _refine_ls_number_parameters 199 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0260 _refine_ls_R_factor_gt 0.0240 _refine_ls_wR_factor_ref 0.0633 _refine_ls_wR_factor_gt 0.0623 _refine_ls_goodness_of_fit_ref 1.019 _refine_ls_restrained_S_all 1.019 _refine_ls_shift/su_max 0.002 _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 Ru1 Ru -0.004436(19) -0.12718(2) -0.104333(19) 0.01204(7) Uani 1 1 d . . . N1 N -0.0118(2) -0.3797(2) -0.3416(2) 0.0128(4) Uani 1 1 d . . . O1 O -0.21818(19) -0.1738(2) -0.03322(18) 0.0162(3) Uani 1 1 d . . . O2 O -0.21098(19) 0.0749(2) 0.16804(19) 0.0163(3) Uani 1 1 d . . . O3 O -0.09863(19) -0.0204(2) -0.25513(19) 0.0165(3) Uani 1 1 d . . . O4 O -0.09132(19) 0.2267(2) -0.05241(19) 0.0168(3) Uani 1 1 d . . . F1 F -0.3927(2) -0.1279(3) 0.2821(2) 0.0433(5) Uani 1 1 d . . . F2 F -0.5213(2) 0.0168(2) 0.1787(3) 0.0465(5) Uani 1 1 d . . . F3 F -0.4954(2) -0.2356(3) 0.0432(2) 0.0505(6) Uani 1 1 d . . . F4 F -0.0597(2) 0.2191(3) -0.4002(2) 0.0474(5) Uani 1 1 d . . . F6 F -0.2871(2) 0.1158(3) -0.4170(2) 0.0502(6) Uani 1 1 d . . . F10 F -0.2310(3) 0.3537(2) -0.2428(2) 0.0509(6) Uani 1 1 d . . . C1 C -0.2700(3) -0.0636(3) 0.0879(3) 0.0149(4) Uani 1 1 d . . . C2 C -0.4227(3) -0.1039(3) 0.1481(3) 0.0195(5) Uani 1 1 d . . . C3 C -0.1175(3) 0.1311(3) -0.1962(3) 0.0156(4) Uani 1 1 d . . . C4 C -0.1753(3) 0.2062(3) -0.3157(3) 0.0234(5) Uani 1 1 d . . . C9 C -0.1323(3) -0.4147(3) -0.4537(3) 0.0128(4) Uani 1 1 d . . . C10 C -0.2757(3) -0.3321(3) -0.4131(3) 0.0152(4) Uani 1 1 d . . . H10 H -0.2873 -0.2580 -0.3084 0.018 Uiso 1 1 calc R . . C11 C -0.3963(3) -0.3607(3) -0.5269(3) 0.0173(4) Uani 1 1 d . . . H11 H -0.4892 -0.3055 -0.4991 0.021 Uiso 1 1 calc R . . C12 C -0.3812(3) -0.4739(3) -0.6872(3) 0.0186(5) Uani 1 1 d . . . H12 H -0.4634 -0.4902 -0.7640 0.022 Uiso 1 1 calc R . . C13 C -0.2483(3) -0.5586(3) -0.7297(3) 0.0167(4) Uani 1 1 d . . . H13 H -0.2409 -0.6337 -0.8348 0.020 Uiso 1 1 calc R . . C14 C -0.1194(3) -0.5337(3) -0.6144(3) 0.0133(4) 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 Ru1 0.01235(10) 0.01062(10) 0.00998(10) 0.00051(7) 0.00049(6) 0.00128(6) N1 0.0130(9) 0.0116(9) 0.0122(8) 0.0028(7) 0.0005(7) 0.0007(7) O1 0.0156(8) 0.0160(8) 0.0131(7) 0.0014(6) 0.0003(6) -0.0002(6) O2 0.0157(8) 0.0148(8) 0.0147(7) 0.0011(6) 0.0029(6) 0.0020(6) O3 0.0176(8) 0.0163(8) 0.0130(7) 0.0031(7) -0.0009(6) 0.0004(6) O4 0.0191(8) 0.0143(8) 0.0149(7) 0.0035(6) 0.0013(6) 0.0033(6) F1 0.0319(9) 0.0734(14) 0.0405(10) 0.0399(10) 0.0009(8) -0.0089(9) F2 0.0269(9) 0.0449(11) 0.0777(14) 0.0314(11) 0.0280(9) 0.0162(8) F3 0.0346(10) 0.0570(13) 0.0360(10) -0.0095(9) 0.0107(8) -0.0283(9) F4 0.0417(11) 0.0705(14) 0.0546(12) 0.0490(11) 0.0182(9) 0.0105(10) F6 0.0543(12) 0.0546(13) 0.0501(11) 0.0345(10) -0.0332(10) -0.0184(10) F5 0.0818(15) 0.0396(11) 0.0367(10) 0.0204(9) 0.0061(10) 0.0339(11) C1 0.0135(10) 0.0180(11) 0.0128(9) 0.0058(9) -0.0014(8) 0.0021(8) C2 0.0184(11) 0.0200(12) 0.0168(10) 0.0032(9) 0.0031(9) 0.0000(9) C3 0.0124(10) 0.0171(11) 0.0180(10) 0.0074(9) 0.0023(8) 0.0015(8) C4 0.0228(12) 0.0277(14) 0.0229(12) 0.0132(11) 0.0007(9) 0.0034(10) C9 0.0140(10) 0.0092(10) 0.0126(9) 0.0015(8) 0.0002(8) -0.0006(8) C10 0.0147(10) 0.0124(10) 0.0135(10) -0.0006(8) 0.0007(8) 0.0011(8) C11 0.0133(10) 0.0144(11) 0.0201(11) 0.0021(9) 0.0009(8) 0.0035(8) C12 0.0167(11) 0.0182(11) 0.0162(10) 0.0020(9) -0.0044(8) 0.0021(9) C13 0.0174(11) 0.0152(11) 0.0128(10) 0.0005(9) -0.0021(8) 0.0008(9) C14 0.0144(10) 0.0099(10) 0.0130(9) 0.0013(8) 0.0015(8) 0.0001(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 Ru1 O3 2.0643(18) . ? Ru1 O1 2.0671(19) . ? Ru1 O4 2.0679(18) 2 ? Ru1 O2 2.0677(19) 2 ? Ru1 Ru1 2.3109(10) 2 ? Ru1 N1 2.425(2) . ? N1 C9 1.351(3) . ? N1 C14 1.352(3) 2_544 ? O1 C1 1.256(3) . ? O2 C1 1.248(3) . ? O2 Ru1 2.0677(19) 2 ? O3 C3 1.254(3) . ? O4 C3 1.252(3) . ? O4 Ru1 2.0679(18) 2 ? F1 C2 1.316(3) . ? F2 C2 1.318(3) . ? F3 C2 1.314(3) . ? F4 C4 1.314(3) . ? F5 C4 1.321(3) . ? F6 C4 1.315(3) . ? C1 C2 1.537(3) . ? C3 C4 1.529(3) . ? C9 C10 1.424(3) . ? C9 C14 1.436(3) . ? C10 C11 1.365(3) . ? C11 C12 1.419(3) . ? C12 C13 1.356(3) . ? C13 C14 1.429(3) . ? C14 N1 1.352(3) 2_544 ? 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 O3 Ru1 O1 94.55(7) . . ? O3 Ru1 O4 178.15(6) . 2 ? O1 Ru1 O4 85.71(7) . 2 ? O3 Ru1 O2 86.11(7) . 2 ? O1 Ru1 O2 178.15(6) . 2 ? O4 Ru1 O2 93.57(7) 2 2 ? O3 Ru1 Ru1 88.71(6) . 2 ? O1 Ru1 Ru1 89.14(5) . 2 ? O4 Ru1 Ru1 89.47(6) 2 2 ? O2 Ru1 Ru1 89.15(5) 2 2 ? O3 Ru1 N1 86.12(8) . . ? O1 Ru1 N1 93.88(7) . . ? O4 Ru1 N1 95.68(8) 2 . ? O2 Ru1 N1 87.88(7) 2 . ? Ru1 Ru1 N1 174.21(4) 2 . ? C9 N1 C14 117.04(19) . 2_544 ? C9 N1 Ru1 120.44(14) . . ? C14 N1 Ru1 120.36(14) 2_544 . ? C1 O1 Ru1 116.83(15) . . ? C1 O2 Ru1 116.93(14) . 2 ? C3 O3 Ru1 117.70(15) . . ? C3 O4 Ru1 116.80(15) . 2 ? O2 C1 O1 127.9(2) . . ? O2 C1 C2 115.51(19) . . ? O1 C1 C2 116.6(2) . . ? F3 C2 F1 107.9(2) . . ? F3 C2 F2 107.0(2) . . ? F1 C2 F2 108.0(2) . . ? F3 C2 C1 112.77(19) . . ? F1 C2 C1 109.77(19) . . ? F2 C2 C1 111.3(2) . . ? O4 C3 O3 127.3(2) . . ? O4 C3 C4 117.1(2) . . ? O3 C3 C4 115.6(2) . . ? F4 C4 F6 107.9(2) . . ? F4 C4 F5 107.7(2) . . ? F6 C4 F5 107.2(2) . . ? F4 C4 C3 109.9(2) . . ? F6 C4 C3 111.7(2) . . ? F5 C4 C3 112.2(2) . . ? N1 C9 C10 119.8(2) . . ? N1 C9 C14 121.4(2) . . ? C10 C9 C14 118.77(19) . . ? C11 C10 C9 120.5(2) . . ? C10 C11 C12 120.6(2) . . ? C13 C12 C11 120.8(2) . . ? C12 C13 C14 120.6(2) . . ? N1 C14 C13 119.9(2) 2_544 . ? N1 C14 C9 121.5(2) 2_544 . ? C13 C14 C9 118.6(2) . . ? _diffrn_measured_fraction_theta_max 0.907 _diffrn_reflns_theta_full 28.34 _diffrn_measured_fraction_theta_full 0.907 _refine_diff_density_max 0.827 _refine_diff_density_min -0.681 _refine_diff_density_rms 0.092 #===END