Ligand influence in electrocatalytic properties of Cu(II) triazole complexes for hydrogen peroxide detection in aqueous media.
Cortés, Paula; Castroagudín, Mariña; Kesternich, Víctor; Pérez-Fehrmann, Marcia; Carmona, Erico; Zaragoza, Guillermo; Vizcarra, Arnoldo; Hernández-Saravia, Lucas Patricio; Nelson, Ronald; Dalton transactions (Cambridge, England : 2003) 52 (2023) 1476–1486; doi:10.1039/d2dt03549a

data_7712079
_publ_section_title
;
 Ligand influence in electrocatalytic properties of Cu(II) triazole
 complexes for hydrogen peroxide detection in aqueous media.
;
_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1476
_journal_page_last               1486
_journal_paper_doi               10.1039/d2dt03549a
_journal_volume                  52
_journal_year                    2023
_chemical_formula_moiety         'C20 H18 Br2 Cu N6 O6, 3(H2 O)'
_chemical_formula_sum            'C20 H24 Br2 Cu N6 O9'
_chemical_formula_weight         715.81
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   dual
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.5
_audit_creation_date             2022-01-19T09:59:37-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2022-05-09 deposited with the CCDC.	2023-01-10 downloaded from the CCDC.
;
_cell_angle_alpha                105.3322(18)
_cell_angle_beta                 98.0427(18)
_cell_angle_gamma                100.6246(18)
_cell_formula_units_Z            2
_cell_length_a                   7.2584(4)
_cell_length_b                   11.4225(6)
_cell_length_c                   16.6484(8)
_cell_measurement_reflns_used    9779
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.30
_cell_measurement_theta_min      2.59
_cell_measurement_wavelength     0.71073
_cell_volume                     1282.18(12)
_computing_cell_refinement       'APPEX3v2018.7-2 (BRUKER AXS, 2005)'
_computing_data_collection       'APPEX3v2018.7-2 (BRUKER AXS, 2005)'
_computing_data_reduction        'APPEX3v2018.7-2 (BRUKER AXS, 2005)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 7.3910
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON III-14'
_diffrn_measurement_method       'omega and phi'
_diffrn_radiation_monochromator  'Incoatec multilayer mirror'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.042
_diffrn_reflns_av_unetI/netI     0.0228
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            50780
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.281
_diffrn_reflns_theta_min         1.954
_diffrn_source                   'INCOATEC microfocus sealed tube'
_diffrn_source_type              'Incoatec I\mS 3.0'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.03
_exptl_absorpt_correction_T_max  0.8496
_exptl_absorpt_correction_T_min  0.7771
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'BRUKER SADABS-2016/2'
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    1.854
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             714
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.908
_refine_diff_density_min         -0.365
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     387
_refine_ls_number_reflns         6375
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0378
_refine_ls_R_factor_gt           0.0263
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0277P)^2^+1.2263P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.062
_refine_ls_wR_factor_ref         0.0681
_reflns_Friedel_coverage         0
_reflns_number_gt                5178
_reflns_number_total             6375
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt03549a2.cif
_cod_data_source_block           Cu(LBr)2
_cod_depositor_comments
'Adding full bibliography for 7712077--7712079.cif.'
_cod_database_code               7712079
_shelx_estimated_absorpt_t_min   0.739
_shelx_estimated_absorpt_t_max   0.889
_shelx_shelxl_version_number     2019/1
_shelx_res_checksum              86673
_shelx_hkl_checksum              98799