Supplementary Material (ESI) for Journal of Materials Chemistry This journal is © The Royal Society of Chemistry 2003 data_global _journal_coden_Cambridge 1145 loop_ _publ_author_name 'Yun Chi' A.Carty 'Yao-Lun Chen' 'Ying-Hui Lai' 'Gene-Hsiang Lee' 'Chao-Shiuan Liu' 'Shie-Ming Peng' _publ_contact_author_name 'Prof Yun Chi' _publ_contact_author_address ; Department of Chemistry National Tsing Hua University #101, Sec. 2 KungFu Road Hsinchu 300 TAIWAN ; _publ_contact_author_email YCHI@MX.NTHU.EDU.TW _publ_requested_journal 'Journal of Materials Chemistry' _publ_section_title ; Deposition of Ru and RuO2 Thin Films Employing Dicarbonyl Bis-Diketonate Ruthenium Complexes as CVD Source Reagent ; data_ic6805_complex_4a _database_code_CSD 201228 _audit_creation_method SHELXL _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_structural ? _chemical_formula_analytical ? _chemical_formula_sum 'C12 H8 F6 O6 Ru' _chemical_formula_weight 463.25 _chemical_melting_point ? _chemical_compound_source ? 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' 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' _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M P-1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 7.7805(8) _cell_length_b 9.2982(11) _cell_length_c 12.251(2) _cell_angle_alpha 74.530(13) _cell_angle_beta 83.433(13) _cell_angle_gamma 75.538(11) _cell_volume 826.0(2) _cell_formula_units_Z 2 _cell_measurement_temperature 295(2) _cell_measurement_reflns_used 25 _cell_measurement_theta_min 10.30 _cell_measurement_theta_max 14.12 _exptl_crystal_description block _exptl_crystal_colour 'light yellow' _exptl_crystal_size_max 0.50 _exptl_crystal_size_mid 0.50 _exptl_crystal_size_min 0.50 _exptl_crystal_density_meas not_measured _exptl_crystal_density_diffrn 1.863 _exptl_crystal_density_method ? _exptl_crystal_F_000 452 _exptl_absorpt_coefficient_mu 1.038 _exptl_absorpt_correction_type empirical _exptl_absorpt_correction_T_min 0.6694 _exptl_absorpt_correction_T_max 0.6872 _exptl_special_details ; ? ; _diffrn_ambient_temperature 295(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 'NONIUS CAD4' _diffrn_measurement_method '\w--2\q scans' _diffrn_standards_number 3 _diffrn_standards_interval_count ? _diffrn_standards_interval_time 60 _diffrn_standards_decay_% 0 _diffrn_reflns_number 3797 _diffrn_reflns_av_R_equivalents 0.0000 _diffrn_reflns_av_sigmaI/netI 0.0139 _diffrn_reflns_limit_h_min -9 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_l_min -14 _diffrn_reflns_limit_l_max 15 _diffrn_reflns_theta_min 1.73 _diffrn_reflns_theta_max 27.50 _reflns_number_total 3797 _reflns_number_observed 3474 _reflns_observed_criterion >2sigma(I) _computing_data_collection 'NONIUS CAD4' _computing_cell_refinement 'NONIUS CAD4' _computing_data_reduction 'NRCSDP DATRD2' _computing_structure_solution 'SHELXS-86 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-93 (Sheldrick, 1993)' _computing_molecular_graphics 'Siemens SHELXTL' _computing_publication_material 'Siemens SHELXTL' _refine_special_details ; Refinement on F^2^ for ALL reflections except for 0 with very negative F^2^ or flagged by the user for potential systematic errors. Weighted R-factors wR and all goodnesses 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 observed criterion of F^2^ > 2sigma(F^2^) is used only for calculating _R_factor_obs 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 w=1/[\s^2^(Fo^2^)+(0.0415P)^2^+0.4215P] 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 ? _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.0093(11) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_number_reflns 3797 _refine_ls_number_parameters 254 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0300 _refine_ls_R_factor_obs 0.0267 _refine_ls_wR_factor_all 0.0756 _refine_ls_wR_factor_obs 0.0741 _refine_ls_goodness_of_fit_all 1.089 _refine_ls_goodness_of_fit_obs 1.118 _refine_ls_restrained_S_all 1.089 _refine_ls_restrained_S_obs 1.118 _refine_ls_shift/esd_max -0.047 _refine_ls_shift/esd_mean 0.005 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_thermal_displace_type _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_group Ru Ru -0.18820(2) -0.35004(2) 0.81932(2) 0.03808(9) Uani 1 d . . O1 O -0.3482(3) -0.4196(3) 1.0570(2) 0.0732(6) Uani 1 d . . O2 O 0.0142(3) -0.6777(3) 0.8529(2) 0.0716(6) Uani 1 d . . O3 O 0.0298(2) -0.2948(2) 0.8627(2) 0.0447(4) Uani 1 d . . O4 O -0.3301(2) -0.1258(2) 0.7919(2) 0.0479(4) Uani 1 d . . O5 O -0.4082(2) -0.3883(2) 0.7661(2) 0.0485(4) Uani 1 d . . O6 O -0.0888(3) -0.2853(2) 0.6549(2) 0.0533(5) Uani 1 d . . C1 C -0.2839(4) -0.3951(3) 0.9689(2) 0.0476(6) Uani 1 d . . C2 C -0.0636(4) -0.5549(3) 0.8393(2) 0.0486(6) Uani 1 d . . C3 C 0.2190(4) -0.1456(4) 0.8858(3) 0.0623(8) Uani 1 d . . H3A H 0.2995(4) -0.2445(4) 0.9017(3) 0.093 Uiso 1 calc R . H3B H 0.2054(4) -0.1035(4) 0.9507(3) 0.093 Uiso 1 calc R . H3C H 0.2656(4) -0.0786(4) 0.8218(3) 0.093 Uiso 1 calc R . C4 C 0.0414(3) -0.1612(3) 0.8598(2) 0.0430(5) Uani 1 d . . C5 C -0.0966(4) -0.0280(3) 0.8341(2) 0.0503(6) Uani 1 d . . H5A H -0.0721(4) 0.0635(3) 0.8377(2) 0.060 Uiso 1 calc R . C6 C -0.2624(4) -0.0209(3) 0.8043(2) 0.0461(5) Uani 1 d . . C7 C -0.3937(5) 0.1347(4) 0.7810(4) 0.0723(10) Uani 1 d . . C8 C -0.6206(4) -0.3911(5) 0.6463(3) 0.0767(10) Uani 1 d . . H8A H -0.6782(4) -0.4265(5) 0.7186(3) 0.115 Uiso 1 calc R . H8B H -0.6013(4) -0.4674(5) 0.6039(3) 0.115 Uiso 1 calc R . H8C H -0.6944(4) -0.2976(5) 0.6053(3) 0.115 Uiso 1 calc R . C9 C -0.4435(4) -0.3623(3) 0.6639(2) 0.0524(6) Uani 1 d . . C10 C -0.3364(4) -0.3099(5) 0.5695(3) 0.0718(10) Uani 1 d . . H10A H -0.3788(4) -0.2962(5) 0.4986(3) 0.086 Uiso 1 calc R . C11 C -0.1754(4) -0.2767(4) 0.5711(2) 0.0599(7) Uani 1 d . . C12 C -0.0802(6) -0.2207(8) 0.4573(3) 0.098(2) Uani 1 d . . F1 F -0.3329(3) 0.2473(2) 0.7916(3) 0.1210(11) Uani 1 d . . F2 F -0.5346(4) 0.1309(3) 0.8474(5) 0.167(2) Uani 1 d . . F3 F -0.4483(6) 0.1718(4) 0.6799(4) 0.181(2) Uani 1 d . . F4 F 0.0116(29) -0.1276(23) 0.4604(12) 0.149(7) Uani 0.50 d P 1 F5 F -0.1717(21) -0.1789(36) 0.3749(9) 0.187(11) Uani 0.50 d P 1 F6 F 0.0544(22) -0.3451(13) 0.4391(13) 0.154(7) Uani 0.50 d P 1 F4' F -0.1599(34) -0.0649(16) 0.4219(16) 0.204(6) Uani 0.50 d P 2 F5' F -0.1193(31) -0.2662(38) 0.3773(12) 0.214(11) Uani 0.50 d P 2 F6' F 0.0687(16) -0.2241(49) 0.4577(9) 0.226(15) Uani 0.50 d P 2 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 Ru 0.03606(12) 0.04079(12) 0.04082(12) -0.01204(8) -0.00627(7) -0.01104(8) O1 0.076(2) 0.082(2) 0.0534(13) -0.0145(11) 0.0095(11) -0.0128(13) O2 0.078(2) 0.0484(12) 0.091(2) -0.0262(11) -0.0180(13) -0.0026(11) O3 0.0379(8) 0.0468(9) 0.0529(10) -0.0145(8) -0.0108(7) -0.0102(7) O4 0.0403(9) 0.0438(9) 0.0610(11) -0.0122(8) -0.0125(8) -0.0084(7) O5 0.0425(9) 0.0569(11) 0.0534(10) -0.0176(8) -0.0076(8) -0.0183(8) O6 0.0466(10) 0.0726(13) 0.0430(10) -0.0120(9) -0.0033(8) -0.0196(9) C1 0.0441(13) 0.0483(14) 0.0520(15) -0.0142(11) -0.0064(11) -0.0097(11) C2 0.0492(14) 0.0496(15) 0.0532(14) -0.0192(11) -0.0080(11) -0.0134(12) C3 0.0465(15) 0.071(2) 0.080(2) -0.025(2) -0.0113(14) -0.0227(14) C4 0.0406(12) 0.0498(13) 0.0436(12) -0.0148(10) -0.0027(10) -0.0156(10) C5 0.0481(14) 0.0432(13) 0.064(2) -0.0144(12) -0.0084(12) -0.0159(11) C6 0.0465(13) 0.0423(12) 0.0489(13) -0.0096(10) -0.0054(11) -0.0094(10) C7 0.055(2) 0.046(2) 0.114(3) -0.016(2) -0.025(2) -0.0034(13) C8 0.053(2) 0.110(3) 0.081(2) -0.031(2) -0.021(2) -0.026(2) C9 0.0445(14) 0.061(2) 0.057(2) -0.0219(13) -0.0132(12) -0.0106(12) C10 0.058(2) 0.112(3) 0.050(2) -0.020(2) -0.0161(14) -0.023(2) C11 0.055(2) 0.079(2) 0.0447(14) -0.0130(14) -0.0060(12) -0.0152(15) C12 0.078(3) 0.165(5) 0.053(2) -0.011(3) -0.006(2) -0.046(3) F1 0.090(2) 0.0447(11) 0.232(4) -0.029(2) -0.049(2) -0.0077(11) F2 0.078(2) 0.075(2) 0.334(6) -0.066(3) 0.061(3) -0.0068(14) F3 0.229(4) 0.100(2) 0.193(4) -0.031(2) -0.150(4) 0.057(2) F4 0.189(18) 0.191(11) 0.089(6) -0.002(7) 0.019(9) -0.132(13) F5 0.096(6) 0.379(28) 0.050(5) 0.047(10) -0.023(5) -0.090(12) F6 0.137(11) 0.196(9) 0.132(9) -0.071(7) 0.075(9) -0.047(7) F4' 0.233(17) 0.194(12) 0.128(10) 0.054(8) 0.030(9) -0.064(11) F5' 0.182(19) 0.446(30) 0.076(7) -0.128(13) 0.049(9) -0.141(17) F6' 0.063(5) 0.507(41) 0.059(5) 0.026(14) -0.001(3) -0.078(14) _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 Ru C2 1.874(3) . ? Ru C1 1.877(3) . ? Ru O5 2.041(2) . ? Ru O3 2.052(2) . ? Ru O4 2.060(2) . ? Ru O6 2.061(2) . ? O1 C1 1.127(4) . ? O2 C2 1.129(3) . ? O3 C4 1.258(3) . ? O4 C6 1.267(3) . ? O5 C9 1.259(3) . ? O6 C11 1.265(3) . ? C3 C4 1.503(3) . ? C4 C5 1.412(4) . ? C5 C6 1.361(4) . ? C6 C7 1.526(4) . ? C7 F3 1.286(5) . ? C7 F2 1.290(5) . ? C7 F1 1.292(4) . ? C8 C9 1.517(4) . ? C9 C10 1.397(5) . ? C10 C11 1.366(4) . ? C11 C12 1.528(5) . ? C12 F6' 1.151(11) . ? C12 F5 1.222(11) . ? C12 F5' 1.26(2) . ? C12 F4 1.262(12) . ? C12 F4' 1.396(14) . ? C12 F6 1.401(12) . ? 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 C2 Ru C1 89.98(12) . . ? C2 Ru O5 93.38(10) . . ? C1 Ru O5 88.95(10) . . ? C2 Ru O3 90.25(10) . . ? C1 Ru O3 94.12(10) . . ? O5 Ru O3 175.25(7) . . ? C2 Ru O4 177.67(9) . . ? C1 Ru O4 91.26(10) . . ? O5 Ru O4 84.67(7) . . ? O3 Ru O4 91.64(7) . . ? C2 Ru O6 93.72(11) . . ? C1 Ru O6 176.20(10) . . ? O5 Ru O6 91.72(8) . . ? O3 Ru O6 84.98(8) . . ? O4 Ru O6 85.08(8) . . ? C4 O3 Ru 125.0(2) . . ? C6 O4 Ru 121.5(2) . . ? C9 O5 Ru 124.7(2) . . ? C11 O6 Ru 121.6(2) . . ? O1 C1 Ru 177.2(3) . . ? O2 C2 Ru 178.3(2) . . ? O3 C4 C5 125.5(2) . . ? O3 C4 C3 116.0(2) . . ? C5 C4 C3 118.5(2) . . ? C6 C5 C4 126.0(2) . . ? O4 C6 C5 130.2(2) . . ? O4 C6 C7 111.9(2) . . ? C5 C6 C7 117.9(3) . . ? F3 C7 F2 105.5(4) . . ? F3 C7 F1 106.7(4) . . ? F2 C7 F1 107.0(4) . . ? F3 C7 C6 110.9(3) . . ? F2 C7 C6 111.0(3) . . ? F1 C7 C6 115.1(3) . . ? O5 C9 C10 126.0(3) . . ? O5 C9 C8 114.7(3) . . ? C10 C9 C8 119.3(3) . . ? C11 C10 C9 126.4(3) . . ? O6 C11 C10 129.4(3) . . ? O6 C11 C12 112.8(3) . . ? C10 C11 C12 117.7(3) . . ? F6' C12 F5' 113.9(14) . . ? F5 C12 F4 113.3(13) . . ? F6' C12 F4' 104.2(15) . . ? F5' C12 F4' 99.5(12) . . ? F5 C12 F6 106.2(13) . . ? F4 C12 F6 100.4(10) . . ? F6' C12 C11 117.3(7) . . ? F5 C12 C11 115.5(7) . . ? F5' C12 C11 114.2(10) . . ? F4 C12 C11 112.9(7) . . ? F4' C12 C11 104.9(6) . . ? F6 C12 C11 106.8(6) . . ? _refine_diff_density_max 0.508 _refine_diff_density_min -0.540 _refine_diff_density_rms 0.064 #===END