Electrocatalytic hydrogen production by dinuclear cobalt(II) compounds containing redox-active diamidate ligands: a combined experimental and theoretical study.
Papanikolaou, Michael G.; Elliott, Alexander; McAllister, James; Gallos, John K.; Keramidas, Anastasios D.; Kabanos, Themistoklis A.; Sproules, Stephen; Miras, Haralampos N.; Dalton transactions (Cambridge, England : 2003) 49 (2020) 15718–15730; doi:10.1039/d0dt02617d

data_7706250
_publ_section_title
;
 Electrocatalytic hydrogen production by dinuclear cobalt(II) compounds
 containing redox-active diamidate ligands: a combined experimental and
 theoretical study.
;
_journal_issue                   44
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15718
_journal_page_last               15730
_journal_paper_doi               10.1039/d0dt02617d
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C58 H46 Co2 N10 O4'
_chemical_formula_sum            'C58 H46 Co2 N10 O4'
_chemical_formula_weight         1064.91
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-10-23 deposited with the CCDC.	2020-10-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.952(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.807(7)
_cell_length_b                   12.592(4)
_cell_length_c                   18.006(5)
_cell_measurement_reflns_used    6144
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      24.104
_cell_measurement_theta_min      2.297
_cell_volume                     4798(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-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.991
_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  0.0569
_diffrn_reflns_av_unetI/netI     0.0552
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            39496
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.619
_diffrn_reflns_theta_min         1.882
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.754
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6577
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.474
_exptl_crystal_description       block
_exptl_crystal_F_000             2200
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.010
_refine_diff_density_max         0.641
_refine_diff_density_min         -0.596
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     689
_refine_ls_number_reflns         9970
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0885
_refine_ls_R_factor_gt           0.0562
_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^)+(0.0524P)^2^+8.6002P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1278
_refine_ls_wR_factor_ref         0.1427
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7083
_reflns_number_total             9970
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt02617d2.cif
_cod_data_source_block           Compound_2
_cod_original_cell_volume        4798(2)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7706250
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.852
_shelx_estimated_absorpt_t_max   0.993
_shelx_res_checksum              18372