data_4060136 _journal_name_full 'Organometallics' _journal_year 2005 _chemical_formula_sum 'C40 H48 N2 O2 S2 Yb2' _chemical_formula_weight 999.00 _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 10.9171(12) _cell_length_b 10.6077(12) _cell_length_c 16.9229(18) _cell_angle_alpha 90.00 _cell_angle_beta 103.9650(10) _cell_angle_gamma 90.00 _cell_volume 1901.8(4) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 6062 _cell_measurement_theta_min 2.285 _cell_measurement_theta_max 28.232 _exptl_crystal_description ? _exptl_crystal_colour ? _exptl_crystal_size_max 0.35 _exptl_crystal_size_mid 0.25 _exptl_crystal_size_min 0.20 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.745 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 980 _exptl_absorpt_coefficient_mu 5.033 _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min 0.2718 _exptl_absorpt_correction_T_max 0.4326 _exptl_absorpt_process_details ? _diffrn_ambient_temperature 293(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 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% 7.93 _diffrn_reflns_number 8904 _diffrn_reflns_av_R_equivalents 0.0204 _diffrn_reflns_av_sigmaI/netI 0.0261 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_limit_l_max 21 _diffrn_reflns_theta_min 2.29 _diffrn_reflns_theta_max 26.51 _reflns_number_total 3921 _reflns_number_gt 3370 _reflns_threshold_expression >2sigma(I) _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^)+(0.0220P)^2^+0.0000P] 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 SHELXL _refine_ls_extinction_coef 0.00305(13) _refine_ls_extinction_expression 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' _refine_ls_number_reflns 3921 _refine_ls_number_parameters 218 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0236 _refine_ls_R_factor_gt 0.0189 _refine_ls_wR_factor_ref 0.0445 _refine_ls_wR_factor_gt 0.0435 _refine_ls_goodness_of_fit_ref 0.989 _refine_ls_restrained_S_all 0.989 _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 Yb1 Yb 0.415392(11) 0.128318(12) 0.085657(7) 0.02926(6) Uani 1 1 d . . . S1 S 0.62895(7) 0.05667(7) 0.04139(5) 0.03757(18) Uani 1 1 d . . . N1 N 0.6022(2) 0.2486(2) 0.15662(13) 0.0338(6) Uani 1 1 d . . . H1A H 0.5755 0.3186 0.1774 0.041 Uiso 1 1 calc R . . H1B H 0.6446 0.2020 0.1989 0.041 Uiso 1 1 calc R . . C1 C 0.4521(4) 0.0853(4) 0.2451(2) 0.0589(11) Uani 1 1 d . . . H1C H 0.5090 0.1330 0.2884 0.071 Uiso 1 1 calc R . . C2 C 0.4809(3) -0.0264(4) 0.21203(19) 0.0515(9) Uani 1 1 d . . . H2A H 0.5618 -0.0710 0.2285 0.062 Uiso 1 1 calc R . . C3 C 0.3708(3) -0.0758(3) 0.16193(19) 0.0491(9) Uani 1 1 d . . . H3A H 0.3612 -0.1611 0.1390 0.059 Uiso 1 1 calc R . . C4 C 0.2729(3) 0.0071(4) 0.1628(2) 0.0538(9) Uani 1 1 d . . . H4A H 0.1829 -0.0107 0.1416 0.065 Uiso 1 1 calc R . . C5 C 0.3239(4) 0.1088(4) 0.2150(2) 0.0605(11) Uani 1 1 d . . . H5A H 0.2750 0.1735 0.2351 0.073 Uiso 1 1 calc R . . C6 C 0.2226(4) 0.2206(4) -0.0205(3) 0.0684(12) Uani 1 1 d . . . H6A H 0.1521 0.1710 -0.0524 0.082 Uiso 1 1 calc R . . C7 C 0.2227(4) 0.2810(5) 0.0494(3) 0.0768(14) Uani 1 1 d . . . H7A H 0.1524 0.2821 0.0761 0.092 Uiso 1 1 calc R . . C8 C 0.3253(6) 0.3553(4) 0.0693(3) 0.0842(18) Uani 1 1 d . . . H8A H 0.3406 0.4200 0.1119 0.101 Uiso 1 1 calc R . . C9 C 0.3913(4) 0.3429(4) 0.0084(4) 0.0804(16) Uani 1 1 d . . . H9A H 0.4598 0.3971 0.0003 0.096 Uiso 1 1 calc R . . C10 C 0.3238(4) 0.2568(4) -0.0464(2) 0.0631(11) Uani 1 1 d . . . H10A H 0.3383 0.2382 -0.1001 0.076 Uiso 1 1 calc R . . C11 C 0.7160(3) 0.1982(3) 0.05415(16) 0.0316(6) Uani 1 1 d . . . C12 C 0.8087(3) 0.2285(3) 0.01378(18) 0.0440(8) Uani 1 1 d . . . H12 H 0.8312 0.1698 -0.0210 0.053 Uiso 1 1 calc R . . C13 C 0.8678(3) 0.3437(3) 0.0243(2) 0.0503(9) Uani 1 1 d . . . H13 H 0.9301 0.3618 -0.0030 0.060 Uiso 1 1 calc R . . C14 C 0.8354(3) 0.4326(3) 0.07498(19) 0.0459(8) Uani 1 1 d . . . H14 H 0.8724 0.5121 0.0798 0.055 Uiso 1 1 calc R . . C15 C 0.7475(3) 0.4027(3) 0.11861(19) 0.0409(7) Uani 1 1 d . . . H15 H 0.7272 0.4612 0.1543 0.049 Uiso 1 1 calc R . . C16 C 0.6896(3) 0.2861(3) 0.10932(16) 0.0296(6) Uani 1 1 d . . . C17 C 0.8980(4) 0.1893(4) 0.3009(2) 0.0689(11) Uani 1 1 d . . . H17A H 0.8663 0.2749 0.2933 0.083 Uiso 1 1 calc R . . H17B H 0.9403 0.1773 0.3578 0.083 Uiso 1 1 calc R . . C18 C 0.9844(4) 0.1639(4) 0.2488(3) 0.0653(11) Uani 1 1 d . . . H18A H 1.0715 0.1708 0.2794 0.078 Uiso 1 1 calc R . . H18B H 0.9702 0.2226 0.2035 0.078 Uiso 1 1 calc R . . C19 C 0.9545(4) 0.0303(4) 0.2186(2) 0.0715(12) Uani 1 1 d . . . H19A H 0.9284 0.0283 0.1596 0.086 Uiso 1 1 calc R . . H19B H 1.0277 -0.0237 0.2364 0.086 Uiso 1 1 calc R . . C20 C 0.8508(4) -0.0110(4) 0.2545(3) 0.0800(13) Uani 1 1 d . . . H20A H 0.7901 -0.0605 0.2154 0.096 Uiso 1 1 calc R . . H20B H 0.8834 -0.0622 0.3024 0.096 Uiso 1 1 calc R . . O1 O 0.7941(3) 0.0976(3) 0.27523(19) 0.0783(9) 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 Yb1 0.03172(8) 0.02794(8) 0.03051(8) 0.00159(5) 0.01214(5) 0.00196(5) S1 0.0407(4) 0.0296(4) 0.0484(5) -0.0101(3) 0.0226(4) -0.0064(3) N1 0.0359(14) 0.0333(14) 0.0341(13) -0.0044(11) 0.0121(11) -0.0003(11) C1 0.075(3) 0.073(3) 0.0317(18) 0.0010(17) 0.0193(18) -0.031(2) C2 0.046(2) 0.068(3) 0.0414(19) 0.0267(18) 0.0120(16) -0.0024(18) C3 0.063(2) 0.045(2) 0.0431(19) 0.0137(16) 0.0194(17) -0.0094(18) C4 0.044(2) 0.071(3) 0.052(2) 0.0137(19) 0.0228(17) -0.0113(18) C5 0.084(3) 0.060(3) 0.052(2) -0.0012(19) 0.046(2) -0.002(2) C6 0.058(3) 0.053(3) 0.076(3) 0.006(2) -0.020(2) 0.009(2) C7 0.066(3) 0.086(4) 0.083(3) 0.021(3) 0.028(3) 0.042(3) C8 0.119(5) 0.044(3) 0.065(3) -0.019(2) -0.027(3) 0.045(3) C9 0.052(3) 0.050(3) 0.126(4) 0.054(3) -0.003(3) 0.004(2) C10 0.089(3) 0.058(3) 0.042(2) 0.0160(18) 0.015(2) 0.034(2) C11 0.0328(16) 0.0294(16) 0.0325(15) -0.0028(12) 0.0078(12) -0.0030(12) C12 0.0442(19) 0.050(2) 0.0420(18) -0.0132(15) 0.0186(15) -0.0107(15) C13 0.045(2) 0.063(3) 0.0458(19) -0.0007(17) 0.0166(16) -0.0205(17) C14 0.048(2) 0.0388(19) 0.0473(19) 0.0058(16) 0.0053(15) -0.0148(15) C15 0.0422(19) 0.0348(18) 0.0424(18) -0.0051(14) 0.0038(14) -0.0020(14) C16 0.0309(15) 0.0278(15) 0.0291(14) 0.0019(11) 0.0050(12) 0.0004(12) C17 0.068(3) 0.071(3) 0.065(3) -0.008(2) 0.010(2) 0.012(2) C18 0.052(2) 0.068(3) 0.075(3) 0.010(2) 0.013(2) 0.0031(19) C19 0.074(3) 0.075(3) 0.068(3) 0.007(2) 0.021(2) 0.017(2) C20 0.067(3) 0.063(3) 0.106(4) 0.015(3) 0.013(3) 0.002(2) O1 0.0526(18) 0.097(2) 0.093(2) 0.0300(18) 0.0316(16) 0.0201(16)