Cobalt amino-bis(phenolate) complexes for coupling and copolymerization of epoxides with carbon dioxide.
Ambrose, Kenson; Robertson, Katherine N.; Kozak, Christopher M.; Dalton transactions (Cambridge, England : 2003) 48 (2019) 6248–6260; doi:10.1039/c9dt00996e

data_7049604
_publ_section_title
;
 Cobalt amino-bis(phenolate) complexes for coupling and copolymerization
 of epoxides with carbon dioxide.
;
_journal_issue                   18
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6248
_journal_page_last               6260
_journal_paper_doi               10.1039/c9dt00996e
_journal_volume                  48
_journal_year                    2019
_chemical_absolute_configuration rm
_chemical_formula_moiety
'C60 H42 Cl12 Co3 N6 O6, 3K, 3(C2 H3 O2), H2 O'
_chemical_formula_sum            'C66 H53 Cl12 Co3 K3 N6 O13'
_chemical_formula_weight         1857.63
_space_group_crystal_system      tetragonal
_space_group_IT_number           92
_space_group_name_Hall           'P 4abw 2nw'
_space_group_name_H-M_alt        'P 41 21 2'
_symmetry_space_group_name_Hall  'P 4abw 2nw'
_symmetry_space_group_name_H-M   'P 41 21 2'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2018-12-17
_audit_creation_method           'by CrystalStructure 3.8'
_audit_update_record
;
2018-12-18 deposited with the CCDC.    2019-04-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   21.863(3)
_cell_length_b                   21.863(3)
_cell_length_c                   58.231(8)
_cell_measurement_reflns_used    9146
_cell_measurement_temperature    125(2)
_cell_measurement_theta_max      17.56
_cell_measurement_theta_min      2.20
_cell_volume                     27834(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      125(2)
_diffrn_measured_fraction_theta_full 0.903
_diffrn_measured_fraction_theta_max 0.903
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0872
_diffrn_reflns_av_unetI/netI     0.0945
_diffrn_reflns_Laue_measured_fraction_full 0.903
_diffrn_reflns_Laue_measured_fraction_max 0.903
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       52
_diffrn_reflns_limit_l_min       -54
_diffrn_reflns_number            90364
_diffrn_reflns_point_group_measured_fraction_full 0.872
_diffrn_reflns_point_group_measured_fraction_max 0.872
_diffrn_reflns_theta_full        19.556
_diffrn_reflns_theta_max         19.556
_diffrn_reflns_theta_min         1.165
_exptl_absorpt_coefficient_mu    0.708
_exptl_absorpt_correction_T_max  0.7444
_exptl_absorpt_correction_T_min  0.6323
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker 2009'
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    0.887
_exptl_crystal_description       'rhombohedral plate'
_exptl_crystal_F_000             7496
_exptl_crystal_size_max          0.345
_exptl_crystal_size_mid          0.287
_exptl_crystal_size_min          0.212
_refine_diff_density_max         0.285
_refine_diff_density_min         -0.267
_refine_diff_density_rms         0.054
_refine_ls_abs_structure_details
;
 Flack x determined using 2167 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.063(9)
_refine_ls_extinction_coef       0.00044(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     929
_refine_ls_number_reflns         10617
_refine_ls_number_restraints     2671
_refine_ls_restrained_S_all      0.997
_refine_ls_R_factor_all          0.1250
_refine_ls_R_factor_gt           0.0695
_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^)+(0.0935P)^2^+53.4088P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1689
_refine_ls_wR_factor_ref         0.1974
_reflns_Friedel_coverage         0.704
_reflns_Friedel_fraction_full    0.832
_reflns_Friedel_fraction_max     0.831
_reflns_number_gt                6446
_reflns_number_total             10617
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt00996e2.cif
_cod_data_source_block           Cmpd3
_cod_depositor_comments
'Adding full bibliography for 7049604--7049605.cif.'
_cod_original_cell_volume        27833(9)
_cod_database_code               7049604
_shelx_estimated_absorpt_t_min   0.792
_shelx_estimated_absorpt_t_max   0.864
_shelx_res_checksum              78748
_shelx_fab_checksum              2549