Cobalt-Group 13 Complexes Catalyze CO2 Hydrogenation via a Co(−I)/Co(I) Redox Cycle
Vollmer, Matthew V.; Ye, Jingyun; Linehan, John C.; Graziano, Brendan J.; Preston, Andrew; Wiedner, Eric S.; Lu, Connie C.; ACS Catalysis  (2020) 2459–2470; doi:10.1021/acscatal.9b03534

data_4517371
_publ_section_title
;
 Cobalt-Group 13 Complexes Catalyze CO2 Hydrogenation via a
 Co(&#x2212;I)/Co(I) Redox Cycle
;
_journal_name_full               'ACS Catalysis'
_journal_page_first              2459
_journal_page_last               2470
_journal_paper_doi               10.1021/acscatal.9b03534
_journal_year                    2020
_chemical_formula_sum            'C75 H89.83 Co Ga N7 O0 P5'
_chemical_formula_weight         1372.86
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                111.648(3)
_cell_angle_beta                 101.917(3)
_cell_angle_gamma                95.562(3)
_cell_formula_units_Z            2
_cell_length_a                   12.177(3)
_cell_length_b                   18.604(4)
_cell_length_c                   20.729(5)
_cell_measurement_reflns_used    9858
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.93
_cell_measurement_theta_min      2.19
_cell_volume                     4192.6(17)
_computing_cell_refinement       'SAINT, Bruker'
_computing_data_collection       'APEX3, Bruker'
_computing_data_reduction        'SAINT, Bruker'
_computing_molecular_graphics    'Shelxle-(Rev. 825) (Huebschle, C. B.,2011)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker PHOTON-II'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0343
_diffrn_reflns_av_unetI/netI     0.0470
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            49226
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.572
_diffrn_reflns_theta_min         1.199
_diffrn_source                   'micro-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.654
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, R. Blessing, 1995'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.087
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rhombic
_exptl_crystal_F_000             1444
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.200
_exptl_transmission_factor_max   0.765
_exptl_transmission_factor_min   0.692
_refine_diff_density_max         0.401
_refine_diff_density_min         -0.271
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     911
_refine_ls_number_reflns         19019
_refine_ls_number_restraints     75
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0531
_refine_ls_R_factor_gt           0.0353
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0474P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0876
_refine_ls_wR_factor_ref         0.0943
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14422
_reflns_number_total             19019
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cs9b03534_si_002.cif
_cod_data_source_block           16179_0m_sq
_cod_depositor_comments
'Adding full bibliography for 4517371--4517374.cif.'
_cod_original_cell_volume        4192.8(16)
_cod_database_code               4517371
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.736
_shelx_estimated_absorpt_t_max   0.880
_shelx_res_checksum              87621
_shelx_hkl_checksum              63297
_shelx_fab_checksum              9333