Synthesis and characterization of di-nuclear bis(benzotriazole iminophenolate) cobalt complexes: catalysis for the copolymerization of carbon dioxide with epoxides.
Su, Yu-Chia; Tsai, Chen-Yen; Huang, Li-Shin; Lin, Chia-Her; Ko, Bao-Tsan; Dalton transactions (Cambridge, England : 2003) 48 (2019) 12239–12249; doi:10.1039/c9dt02174d

data_7700505
_publ_section_title
;
 Synthesis and characterization of di-nuclear bis(benzotriazole
 iminophenolate) cobalt complexes: catalysis for the copolymerization of
 carbon dioxide with epoxides.
;
_journal_issue                   32
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12239
_journal_page_last               12249
_journal_paper_doi               10.1039/c9dt02174d
_journal_volume                  48
_journal_year                    2019
_chemical_formula_sum            'C49 H54 Co2 F6 N8 O6'
_chemical_formula_weight         1082.86
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2019-07-10 deposited with the CCDC.    2019-07-11 downloaded from the CCDC.
;
_cell_angle_alpha                111.573(2)
_cell_angle_beta                 97.145(3)
_cell_angle_gamma                95.552(3)
_cell_formula_units_Z            2
_cell_length_a                   11.9469(9)
_cell_length_b                   15.2398(11)
_cell_length_c                   15.5352(12)
_cell_measurement_reflns_used    9933
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.40
_cell_measurement_theta_min      3.08
_cell_volume                     2578.6(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_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  0.0529
_diffrn_reflns_av_unetI/netI     0.0491
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            34817
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.499
_diffrn_reflns_theta_min         3.104
_exptl_absorpt_coefficient_mu    0.720
_exptl_absorpt_correction_T_max  0.9581
_exptl_absorpt_correction_T_min  0.7016
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.395
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1120
_exptl_crystal_size_max          0.53
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.864
_refine_diff_density_min         -0.839
_refine_diff_density_rms         0.136
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.973
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     650
_refine_ls_number_reflns         9506
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.973
_refine_ls_R_factor_all          0.1300
_refine_ls_R_factor_gt           0.0834
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1008P)^2^+22.9827P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1959
_refine_ls_wR_factor_ref         0.2400
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6580
_reflns_number_total             9506
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt02174d2.cif
_cod_data_source_block           huang18_0m
_cod_depositor_comments
'Adding full bibliography for 7700505--7700510.cif.'
_cod_database_code               7700505
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              28302