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_7700509
_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            'C61 H68 Co2 N8 O8'
_chemical_formula_weight         1159.09
_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                107.835(3)
_cell_angle_beta                 102.906(3)
_cell_angle_gamma                105.922(3)
_cell_formula_units_Z            2
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_cell_length_b                   15.9231(6)
_cell_length_c                   16.6055(5)
_cell_measurement_reflns_used    12891
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.2210
_cell_measurement_theta_min      3.3050
_cell_volume                     2901.7(2)
_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 16.0690
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0503
_diffrn_reflns_av_unetI/netI     0.0449
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            49549
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.996
_diffrn_reflns_theta_min         2.665
_exptl_absorpt_coefficient_mu    0.633
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.97934
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.327
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1216
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.993
_refine_diff_density_min         -1.087
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     724
_refine_ls_number_reflns         11399
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0726
_refine_ls_R_factor_gt           0.0541
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0600P)^2^+5.8431P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1340
_refine_ls_wR_factor_ref         0.1445
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8936
_reflns_number_total             11399
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt02174d2.cif
_cod_data_source_block           su101
_cod_depositor_comments
'Adding full bibliography for 7700505--7700510.cif.'
_cod_original_cell_volume        2901.65(18)
_cod_database_code               7700509
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              17662