Assessment of two cobalt(II) complexes with pincer ligands for the electrocatalytic hydrogen evolution reaction. A comparison of the SNS vs ONS coordination
Lawrence, Mark A.W.; Mulder, Willem H.; Celestine, Michael J.; McMillen, Colin D.; Holder, Alvin A.; Inorganica Chimica Acta 506 (2020) 119497–; doi:10.1016/j.ica.2020.119497

data_1565205
_publ_section_title
;
 Assessment of two cobalt(II) complexes with pincer ligands for the
 electrocatalytic hydrogen evolution reaction. A comparison of the SNS vs
 ONS coordination
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              119497
_journal_paper_doi               10.1016/j.ica.2020.119497
_journal_volume                  506
_journal_year                    2020
_chemical_formula_sum            'C23 H23 N3 O5 S'
_chemical_formula_weight         453.50
_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   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 117.271(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.0733(17)
_cell_length_b                   8.5106(8)
_cell_length_c                   16.8262(15)
_cell_measurement_reflns_used    9860
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.35
_cell_measurement_theta_min      2.68
_cell_volume                     2173.2(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_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    'SHELXT-2014 (Sheldrick 2014)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 Venture Photon 100'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0716
_diffrn_reflns_av_unetI/netI     0.0298
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            50314
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.385
_diffrn_reflns_theta_min         2.684
_diffrn_source                   'Incoatec I\mS'
_exptl_absorpt_coefficient_mu    0.190
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9277
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.386
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    .
_exptl_crystal_description       plate
_exptl_crystal_F_000             952
_exptl_crystal_size_max          0.214
_exptl_crystal_size_mid          0.162
_exptl_crystal_size_min          0.064
_exptl_transmission_factor_max   .
_exptl_transmission_factor_min   .
_refine_diff_density_max         0.386
_refine_diff_density_min         -0.430
_refine_diff_density_rms         0.049
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     301
_refine_ls_number_reflns         4448
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0661
_refine_ls_R_factor_gt           0.0471
_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^)+(0.0503P)^2^+1.4522P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1107
_refine_ls_wR_factor_ref         0.1199
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3484
_reflns_number_total             4448
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d8-2872-C23H23N3O5S-CIF.cif
_cod_data_source_block           d8-2872_a
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1565205
_shelx_estimated_absorpt_t_min   0.960
_shelx_estimated_absorpt_t_max   0.988
_shelx_res_checksum              8529
_shelx_hkl_checksum              67940