Effect of ligand substituents on the reactivity pathways of copper(II) complexes towards electrocatalytic water oxidation.
Kuilya, Hemrupa; Das, Pranjal; Basak, Swati; Sarma, Debajit; Mazumdar, Pradyumna; Choudhury, Diganta; Kalita, Apurba; Dalton transactions (Cambridge, England : 2003) 53 (2024) 17547–17553; doi:10.1039/d4dt01852d

data_7717073
_publ_section_title
;
 Effect of ligand substituents on the reactivity pathways of copper(II)
 complexes towards electrocatalytic water oxidation.
;
_journal_issue                   43
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              17547
_journal_page_last               17553
_journal_paper_doi               10.1039/d4dt01852d
_journal_volume                  53
_journal_year                    2024
_chemical_formula_sum            'C15 H17 Cl Cu N4 O6'
_chemical_formula_weight         448.32
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-07-28 deposited with the CCDC.	2024-09-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.9279(6)
_cell_length_b                   12.5890(11)
_cell_length_c                   20.2730(18)
_cell_measurement_reflns_used    3553
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      26.351
_cell_measurement_theta_min      2.580
_cell_volume                     1768.1(3)
_computing_cell_refinement       'SAINT V8.37A (Bruker, 2016)'
_computing_data_collection       'Apex3 v2016.9-0 (Bruker, 2016)'
_computing_data_reduction        'SAINT V8.37A (Bruker, 2016)'
_computing_molecular_graphics    'Ortep-3 for windows (Farrugia, 1999)'
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      300(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker D8 Quest PHOTON II diffractometer'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0479
_diffrn_reflns_av_unetI/netI     0.0399
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            16185
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.351
_diffrn_reflns_theta_min         2.580
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.429
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.684
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             916
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Methanol'
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_exptl_transmission_factor_max   0.814
_exptl_transmission_factor_min   0.744
_refine_diff_density_max         1.761
_refine_diff_density_min         -0.703
_refine_diff_density_rms         0.159
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.36(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     247
_refine_ls_number_reflns         3553
_refine_ls_number_restraints     74
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0806
_refine_ls_R_factor_gt           0.0725
_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^)+(0.1251P)^2^+1.3560P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1835
_refine_ls_wR_factor_ref         0.1951
_reflns_Friedel_coverage         0.730
_reflns_Friedel_fraction_full    0.984
_reflns_Friedel_fraction_max     0.985
_reflns_number_gt                3078
_reflns_number_total             3553
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt01852d2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 7717073--7717074.cif.'
_cod_database_code               7717073
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.744
_shelx_estimated_absorpt_t_max   0.814
_shelx_res_checksum              86442
_shelx_hkl_checksum              98967