Synthesis and characterization of trimetallic cobalt, zinc and nickel complexes containing amine-bis(benzotriazole phenolate) ligands: efficient catalysts for coupling of carbon dioxide with epoxides
Li, Chen-Yu; Su, Yu-Chia; Lin, Chia-Her; Huang, Hsi-Ya; Tsai, Chen-Yen; Lee, Ting-Yu; Ko, Bao-Tsan; Dalton Trans.  (2017) –; doi:10.1039/C7DT02841E

data_7044413
_publ_section_title
;
 Synthesis and characterization of trimetallic cobalt, zinc and nickel
 complexes containing amine-bis(benzotriazole phenolate) ligands:
 efficient catalysts for coupling of carbon dioxide with epoxides
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT02841E
_journal_year                    2017
_chemical_formula_sum            'C68 H74 N16 Ni3 O10'
_chemical_formula_weight         1451.56
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2017-10-02 deposited with the CCDC.
2017-10-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 132.1870(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   31.3010(11)
_cell_length_b                   14.6377(5)
_cell_length_c                   21.7838(14)
_cell_measurement_reflns_used    5478
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.69
_cell_measurement_theta_min      2.35
_cell_volume                     7395.3(6)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.845
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0278
_diffrn_reflns_av_unetI/netI     0.0186
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.845
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            63964
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.845
_diffrn_reflns_theta_full        27.000
_diffrn_reflns_theta_max         30.074
_diffrn_reflns_theta_min         1.645
_exptl_absorpt_coefficient_mu    0.821
_exptl_absorpt_correction_T_max  0.8650
_exptl_absorpt_correction_T_min  0.7015
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS, 2008)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.304
_exptl_crystal_description       columnar
_exptl_crystal_F_000             3032
_exptl_crystal_size_max          0.460
_exptl_crystal_size_mid          0.360
_exptl_crystal_size_min          0.180
_refine_diff_density_max         0.684
_refine_diff_density_min         -0.749
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     443
_refine_ls_number_reflns         9184
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.0337
_refine_ls_R_factor_gt           0.0305
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0505P)^2^+4.8732P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0858
_refine_ls_wR_factor_ref         0.0875
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8239
_reflns_number_total             9184
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt02841e2.cif
_cod_data_source_block           complex_3
_cod_database_code               7044413
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.704
_shelx_estimated_absorpt_t_max   0.866
_shelx_res_checksum              24493