Effect of proton sources on the electrocatalytic hydrogen evolution reaction mediated by a copper complex of bistriazolylpyridine.
Chen, Gui-Shan; Liu, Chang; Yang, Xing-Jin; Zhan, Zhi-Hao; Wang, Tian-Shun; Zhang, Hua-Xin; Dalton transactions (Cambridge, England : 2003) 54 (2025) 4761–4771; doi:10.1039/d4dt02856b

data_7718062
_publ_section_title
;
 Effect of proton sources on the electrocatalytic hydrogen evolution
 reaction mediated by a copper complex of bistriazolylpyridine.
;
_journal_issue                   11
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4761
_journal_page_last               4771
_journal_paper_doi               10.1039/d4dt02856b
_journal_volume                  54
_journal_year                    2025
_chemical_formula_sum            'C30 H30 Cl2 Cu N14 O16'
_chemical_formula_weight         977.12
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_block_doi                 10.5517/ccdc.csd.cc2jj7cp
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2024-03-11 deposited with the CCDC.	2025-02-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.455(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   22.155(3)
_cell_length_b                   12.3764(17)
_cell_length_c                   30.424(4)
_cell_measurement_reflns_used    7784
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.788
_cell_measurement_theta_min      1.371
_cell_volume                     8145.9(19)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0390
_diffrn_reflns_av_unetI/netI     0.0324
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            38089
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.788
_diffrn_reflns_theta_min         1.371
_exptl_absorpt_coefficient_mu    0.756
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick,1996)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.593
_exptl_crystal_description       block
_exptl_crystal_F_000             3992
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   0.893
_exptl_transmission_factor_min   0.840
_refine_diff_density_max         0.657
_refine_diff_density_min         -0.708
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.915
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     568
_refine_ls_number_reflns         7784
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.915
_refine_ls_R_factor_all          0.0737
_refine_ls_R_factor_gt           0.0549
_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^)+(0.1486P)^2^+13.0389P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1707
_refine_ls_wR_factor_ref         0.1967
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6007
_reflns_number_total             7784
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt02856b2.cif
_cod_data_source_block           Cu-10
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'MULTI-SCAN' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7718062.cif.
;
_cod_original_cell_volume        8146(2)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7718062
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              24645