data_4000316 _journal_name_full 'Chemistry of Materials' _journal_year 2003 _chemical_formula_sum 'C26 H28 Co N2 O2' _chemical_formula_weight 459.43 _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 14.293(3) _cell_length_b 12.398(3) _cell_length_c 14.148(3) _cell_angle_alpha 90.00 _cell_angle_beta 109.211(4) _cell_angle_gamma 90.00 _cell_volume 2367.4(9) _cell_formula_units_Z 4 _cell_measurement_temperature 168(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description needle _exptl_crystal_colour purple _exptl_crystal_size_max .120 _exptl_crystal_size_mid ? _exptl_crystal_size_min .170 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.289 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 964 _exptl_absorpt_coefficient_mu 0.749 _exptl_absorpt_correction_type SADABS _diffrn_ambient_temperature 168(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_reflns_number 7346 _diffrn_reflns_av_R_equivalents 0.0415 _diffrn_reflns_av_sigmaI/netI 0.0378 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_l_min -15 _diffrn_reflns_limit_l_max 15 _diffrn_reflns_theta_min 2.23 _diffrn_reflns_theta_max 23.28 _reflns_number_total 1710 _reflns_number_gt 1415 _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^)+(0.0417P)^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 none _refine_ls_extinction_coef ? _refine_ls_number_reflns 1710 _refine_ls_number_parameters 143 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0440 _refine_ls_R_factor_gt 0.0324 _refine_ls_wR_factor_ref 0.0773 _refine_ls_wR_factor_gt 0.0741 _refine_ls_goodness_of_fit_ref 1.040 _refine_ls_restrained_S_all 1.040 _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 Co1 Co 0.5000 0.43157(4) 0.2500 0.03192(18) Uani 1 2 d S . . O1 O 0.59635(11) 0.49872(13) 0.20497(11) 0.0358(4) Uani 1 1 d . . . N1 N 0.43723(13) 0.32807(15) 0.13271(13) 0.0313(5) Uani 1 1 d . . . C1 C 0.68993(18) 0.52123(18) 0.25979(17) 0.0316(6) Uani 1 1 d . . . C2 C 0.76724(19) 0.4774(2) 0.23080(19) 0.0385(6) Uani 1 1 d . . . C3 C 0.86431(19) 0.5020(2) 0.2870(2) 0.0509(8) Uani 1 1 d . . . H3 H 0.9167 0.4728 0.2676 0.061 Uiso 1 1 calc R . . C4 C 0.8869(2) 0.5678(2) 0.3702(2) 0.0538(8) Uani 1 1 d . . . H4 H 0.9539 0.5830 0.4081 0.065 Uiso 1 1 calc R . . C5 C 0.8110(2) 0.6107(2) 0.3971(2) 0.0489(7) Uani 1 1 d . . . H5 H 0.8263 0.6560 0.4543 0.059 Uiso 1 1 calc R . . C6 C 0.71253(19) 0.58997(19) 0.34335(17) 0.0370(6) Uani 1 1 d . . . C7 C 0.7418(2) 0.4067(2) 0.1409(2) 0.0591(8) Uani 1 1 d . . . H7A H 0.8026 0.3859 0.1279 0.089 Uiso 1 1 calc R . . H7B H 0.6982 0.4458 0.0829 0.089 Uiso 1 1 calc R . . H7C H 0.7080 0.3419 0.1526 0.089 Uiso 1 1 calc R . . C8 C 0.6302(2) 0.6406(2) 0.3711(2) 0.0535(8) Uani 1 1 d . . . H8A H 0.6579 0.6897 0.4277 0.080 Uiso 1 1 calc R . . H8B H 0.5916 0.5843 0.3900 0.080 Uiso 1 1 calc R . . H8C H 0.5870 0.6811 0.3138 0.080 Uiso 1 1 calc R . . C9 C 0.38940(16) 0.23758(18) 0.14206(18) 0.0329(6) Uani 1 1 d . . . H9 H 0.3829 0.2218 0.2053 0.039 Uiso 1 1 calc R . . C10 C 0.34963(17) 0.1671(2) 0.06480(19) 0.0386(6) Uani 1 1 d . . . H10 H 0.3174 0.1033 0.0750 0.046 Uiso 1 1 calc R . . C11 C 0.35687(18) 0.1896(2) -0.02787(19) 0.0419(7) Uani 1 1 d . . . H11 H 0.3293 0.1422 -0.0827 0.050 Uiso 1 1 calc R . . C12 C 0.40500(18) 0.2827(2) -0.03923(18) 0.0438(7) Uani 1 1 d . . . H12 H 0.4108 0.3008 -0.1023 0.053 Uiso 1 1 calc R . . C13 C 0.44442(18) 0.3485(2) 0.04225(18) 0.0388(6) Uani 1 1 d . . . H13 H 0.4785 0.4118 0.0341 0.047 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 Co1 0.0323(3) 0.0310(3) 0.0330(3) 0.000 0.0115(2) 0.000 O1 0.0324(10) 0.0436(11) 0.0312(9) -0.0043(8) 0.0101(8) -0.0079(8) N1 0.0298(11) 0.0312(12) 0.0333(12) 0.0040(9) 0.0110(9) 0.0016(9) C1 0.0376(16) 0.0285(13) 0.0298(14) 0.0034(11) 0.0124(12) -0.0054(11) C2 0.0410(17) 0.0378(15) 0.0414(15) 0.0063(12) 0.0201(13) -0.0023(12) C3 0.0356(17) 0.060(2) 0.063(2) 0.0209(17) 0.0249(15) 0.0044(14) C4 0.0410(17) 0.065(2) 0.0473(18) 0.0146(16) 0.0032(14) -0.0209(16) C5 0.0557(19) 0.0477(17) 0.0376(15) -0.0002(14) 0.0077(14) -0.0190(15) C6 0.0434(16) 0.0366(16) 0.0314(14) -0.0011(12) 0.0127(12) -0.0085(12) C7 0.067(2) 0.0573(19) 0.067(2) -0.0118(16) 0.0407(17) 0.0009(16) C8 0.0622(19) 0.0534(18) 0.0464(17) -0.0177(14) 0.0198(15) -0.0063(15) C9 0.0281(14) 0.0358(15) 0.0339(14) 0.0056(12) 0.0088(11) 0.0006(11) C10 0.0312(14) 0.0310(15) 0.0495(17) -0.0004(13) 0.0079(12) -0.0004(11) C11 0.0330(15) 0.0425(16) 0.0425(16) -0.0117(13) 0.0021(12) 0.0060(13) C12 0.0449(16) 0.0573(19) 0.0305(15) -0.0024(13) 0.0140(13) 0.0037(14) C13 0.0423(16) 0.0391(15) 0.0375(15) 0.0013(13) 0.0164(13) -0.0041(12)