Ultrasensitive electrochemical detection of bisphenol A using copper(ii) metal–organic framework ternary quantum dot (Cu-MOF/TQD) composite-modified gold electrodes
Ajibade, Peter A.; Oloyede, Solomon O.; RSC Advances 15 (2025) 38359–38377; doi:10.1039/D5RA05819H

data_7251039
_publ_section_title
;
 Ultrasensitive electrochemical detection of bisphenol A using copper(ii)
 metal--organic framework ternary quantum dot (Cu-MOF/TQD)
 composite-modified gold electrodes
;
_journal_issue                   45
_journal_name_full               'RSC Advances'
_journal_page_first              38359
_journal_page_last               38377
_journal_paper_doi               10.1039/D5RA05819H
_journal_volume                  15
_journal_year                    2025
_chemical_formula_sum            'C53 H69 Cu4 N11 O35'
_chemical_formula_weight         1674.35
_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-11-10 deposited with the CCDC.	2025-09-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.9800(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.2016(5)
_cell_length_b                   27.5447(12)
_cell_length_c                   22.4151(9)
_cell_measurement_reflns_used    685
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      22.37
_cell_measurement_theta_min      1.78
_cell_volume                     6831.3(5)
_computing_cell_refinement
'SAINT (7.60a, Bruker AXS Inc., Madison, WI, USA, 2006)'
_computing_data_collection
'SAINT (7.60a, Bruker AXS Inc., Madison, WI, USA, 2006)'
_computing_data_reduction
'SAINT (7.60a, Bruker AXS Inc., Madison, WI, USA, 2006)'
_computing_molecular_graphics    'X-Seed (Barbour, 2001'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker D8 Venture Diffractometer'
_diffrn_measurement_method       '1\% \f scans and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1255
_diffrn_reflns_av_unetI/netI     0.0521
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            307783
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.387
_diffrn_reflns_theta_min         1.180
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.331
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.916
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2001)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.628
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3440
_exptl_crystal_size_max          0.110
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_exptl_transmission_factor_max   1.000
_exptl_transmission_factor_min   0.906
_refine_diff_density_max         2.126
_refine_diff_density_min         -0.725
_refine_diff_density_rms         0.138
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     990
_refine_ls_number_reflns         17046
_refine_ls_number_restraints     142
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.1050
_refine_ls_R_factor_gt           0.0573
_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^)+(0.0810P)^2^+30.1100P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1540
_refine_ls_wR_factor_ref         0.1861
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10860
_reflns_number_total             17046
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5ra05819h2.cif
_cod_data_source_block           OS24
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7251039
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.867
_shelx_estimated_absorpt_t_max   0.936
_shelx_res_checksum              45159