Cobalt complexes with α-amino acid ligands catalyze the incorporation of CO2 into cyclic carbonates
Castro-Ruiz, Andrés; Grefe, Lea; Mejía, Esteban; Suman, Sigridur G.; Dalton Transactions 52 (2023) 4186–4199; doi:10.1039/D2DT03595B

data_7712558
_publ_section_title
;
 Cobalt complexes with \a-amino acid ligands catalyze the incorporation of
 CO2 into cyclic carbonates
;
_journal_issue                   13
_journal_name_full               'Dalton Transactions'
_journal_page_first              4186
_journal_page_last               4199
_journal_paper_doi               10.1039/D2DT03595B
_journal_volume                  52
_journal_year                    2023
_chemical_absolute_configuration ad
_chemical_formula_sum            'C20 H24 Cl Co N4 O4'
_chemical_formula_weight         478.81
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-10-05 deposited with the CCDC.	2023-02-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.3459(6)
_cell_length_b                   12.9372(9)
_cell_length_c                   19.0279(14)
_cell_measurement_reflns_used    9516
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      37.65
_cell_measurement_theta_min      3.10
_cell_volume                     2054.5(3)
_computing_cell_refinement       'SAINT (Bruker, 2015)'
_computing_data_collection       'SAINT (Bruker, 2015)'
_computing_data_reduction        'SAINT (Bruker, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT-2014 (Sheldrick, 2015)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.998
_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  0.0328
_diffrn_reflns_av_unetI/netI     0.0206
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            74894
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.998
_diffrn_reflns_theta_min         2.904
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.001
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.548
_exptl_crystal_description       block
_exptl_crystal_F_000             992
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.350
_exptl_crystal_size_min          0.300
_refine_diff_density_max         0.775
_refine_diff_density_min         -0.330
_refine_diff_density_rms         0.061
_refine_ls_abs_structure_details
;
 Flack x determined using 3434 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.008(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     279
_refine_ls_number_reflns         8384
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0302
_refine_ls_R_factor_gt           0.0279
_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^)+(0.0481P)^2^+0.3644P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0770
_refine_ls_wR_factor_ref         0.0796
_reflns_Friedel_coverage         0.795
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                7976
_reflns_number_total             8384
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt03595b2.cif
_cod_data_source_block           SGS_ACR1_187
_cod_database_code               7712558
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.662
_shelx_estimated_absorpt_t_max   0.753
_shelx_res_checksum              33599
_shelx_hkl_checksum              56052