Magnetic study and DFT analysis of a doubly carboxylato-bridged Co(II) derivative anchored with a 'scorpionate' precursor as a potential electrocatalyst for heterogeneous H<sub>2</sub> evolution.
Das, Kuheli; Beyene, Belete B.; Massera, Chiara; Garribba, Eugenio; El Fallah, M. S.; Frontera, Antonio; Hung, Chen-Hsiung; Datta, Amitabha; Dalton transactions (Cambridge, England : 2003) 53 (2024) 9358–9368; doi:10.1039/d4dt00807c

data_7715959
_publ_section_title
;
 Magnetic study and DFT analysis of a doubly carboxylato-bridged Co(II)
 derivative anchored with a 'scorpionate' precursor as a potential
 electrocatalyst for heterogeneous H<sub>2</sub> evolution.
;
_journal_issue                   22
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9358
_journal_page_last               9368
_journal_paper_doi               10.1039/d4dt00807c
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C50 H78 Co2 N10 O4 S2'
_chemical_formula_sum            'C50 H78 Co2 N10 O4 S2'
_chemical_formula_weight         1065.20
_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
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2024-03-03 deposited with the CCDC.	2024-05-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.219(8)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.562(4)
_cell_length_b                   14.568(6)
_cell_length_c                   17.808(7)
_cell_measurement_reflns_used    345
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.740
_cell_measurement_theta_min      1.814
_cell_volume                     2711.9(19)
_computing_cell_refinement       'APEX-II (2008)'
_computing_data_collection       'APEX-II (2008)'
_computing_data_reduction        'SAINT (2008)'
_computing_molecular_graphics    'Mercury CSD 3.6'
_computing_publication_material
'SHELXL and WINGX (Farrugia, J. App. Cryst.2012, 45, 849-854'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SIR97 (Giacovazzo and co., 1999)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD area-detector'
_diffrn_measurement_method       omega-scan
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1010
_diffrn_reflns_av_unetI/netI     0.0821
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            28323
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        24.740
_diffrn_reflns_theta_max         24.740
_diffrn_reflns_theta_min         1.814
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.740
_exptl_absorpt_correction_T_max  0.7451
_exptl_absorpt_correction_T_min  0.5988
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker Apex-II SADABS'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.304
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1132
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: water/methanol'
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.262
_refine_diff_density_min         -0.281
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     319
_refine_ls_number_reflns         4622
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.0778
_refine_ls_R_factor_gt           0.0431
_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^)+(0.0113P)^2^+1.2694P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0889
_refine_ls_wR_factor_ref         0.1014
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3192
_reflns_number_total             4622
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt00807c3.cif
_cod_data_source_block           1
_cod_depositor_comments          'Adding full bibliography for 7715959.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7715959
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              28268