Electrocatalytic H2 evolution using binuclear cobalt complexes as catalysts
To, Tung H.; Tran, Dang B.; Thi Thu Ha, Vu; Tran, Phong D.; RSC Advances 12 (2022) 26428–26434; doi:10.1039/D2RA05109E

data_7245504
_publ_section_title
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 Electrocatalytic H2 evolution using binuclear cobalt complexes as
 catalysts
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_journal_issue                   40
_journal_name_full               'RSC Advances'
_journal_page_first              26428
_journal_page_last               26434
_journal_paper_doi               10.1039/D2RA05109E
_journal_volume                  12
_journal_year                    2022
_chemical_formula_moiety         '[Co2salben2py2]i3'
_chemical_formula_sum            'C52 H42 Co2 I3 N6 O4'
_chemical_formula_weight         1313.48
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           'monoclinic unique axis b'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_block_doi                 10.5517/cc5npm3
_audit_creation_method           SHELXL
_audit_update_record
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2001-08-10 deposited with the CCDC.	2022-09-09 downloaded from the CCDC.
;
_cell_angle_alpha                90.0000(9)
_cell_angle_beta                 106.0500(9)
_cell_angle_gamma                90.0000(9)
_cell_formula_units_Z            4
_cell_length_a                   15.9140(9)
_cell_length_b                   19.1670(10)
_cell_length_c                   17.2520(9)
_cell_measurement_reflns_used    1024
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      5.0
_cell_volume                     5057.1(5)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'SMART CCD DIFFRACTOMETER'
_diffrn_measurement_method       omega
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.3033
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            6534
_diffrn_reflns_theta_max         29.55
_diffrn_reflns_theta_min         1.70
_exptl_absorpt_coefficient_mu    2.538
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.776
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    1.725
_exptl_crystal_description       prism
_exptl_crystal_F_000             2564
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.053
_refine_diff_density_min         -1.142
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.841
_refine_ls_goodness_of_fit_obs   1.083
_refine_ls_matrix_type           full
_refine_ls_number_parameters     326
_refine_ls_number_reflns         6534
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.841
_refine_ls_restrained_S_obs      1.083
_refine_ls_R_factor_all          0.0842
_refine_ls_R_factor_obs          0.0400
_refine_ls_shift/esd_max         0.017
_refine_ls_shift/esd_mean        0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0544P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1011
_refine_ls_wR_factor_obs         0.0941
_reflns_number_observed          3557
_reflns_number_total             6534
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            d2ra05109e2.cif
_cod_data_source_block           '[Co2salben2py2]i3'
_cod_depositor_comments
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The following automatic conversions were performed:

data item '_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0544P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. A new data item '_refine_ls_weighting_details' was
created with the value set to
'w=1/[\s^2^(Fo^2^)+(0.0544P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7245504