Significant photodegradation of carcinogenic organic dyes by a 1D supramolecular heteroleptic Cu(ii) complex under sunlight irradiation
Kuila, Arun; Maity, Ribhu; Acharya, Prasun; Brandao, Paula; Maity, Tithi; Sepay, Nayim; Samanta, Bidhan Chandra; New Journal of Chemistry 46 (2022) 11804–11811; doi:10.1039/D2NJ01112C

data_7061507
_publ_section_title
;
 Significant photodegradation of carcinogenic organic dyes by a 1D
 supramolecular heteroleptic Cu(ii) complex under sunlight irradiation
;
_journal_issue                   24
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              11804
_journal_page_last               11811
_journal_paper_doi               10.1039/D2NJ01112C
_journal_volume                  46
_journal_year                    2022
_chemical_formula_sum            'C17 H23 Cl Cu N4 O6'
_chemical_formula_weight         478.38
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-12-03 deposited with the CCDC.	2022-05-16 downloaded from the CCDC.
;
_cell_angle_alpha                94.097(3)
_cell_angle_beta                 107.313(3)
_cell_angle_gamma                100.799(3)
_cell_formula_units_Z            2
_cell_length_a                   7.5573(5)
_cell_length_b                   11.0009(9)
_cell_length_c                   12.5651(9)
_cell_measurement_reflns_used    547
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.12
_cell_measurement_theta_min      2.90
_cell_volume                     970.58(13)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0293
_diffrn_reflns_av_unetI/netI     0.0132
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
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_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            43971
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.138
_diffrn_reflns_theta_min         1.902
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.307
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6367
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Brown
_exptl_crystal_density_diffrn    1.637
_exptl_crystal_description       Plate
_exptl_crystal_F_000             494
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.369
_refine_diff_density_min         -0.481
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
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_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0289
_refine_ls_R_factor_gt           0.0249
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0284P)^2^+0.8516P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0637
_refine_ls_wR_factor_ref         0.0662
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3903
_reflns_number_total             4276
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2nj01112c2.cif
_cod_data_source_block           f
_cod_depositor_comments          'Adding full bibliography for 7061507.cif.'
_cod_original_cell_volume        970.58(12)
_cod_database_code               7061507
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.838
_shelx_estimated_absorpt_t_max   0.962
_shelx_res_checksum              85409