Investigations on a mononuclear Cu(ii) Schiff base complex: theoretical calculations, catechol oxidase activity, and protein binding interaction analysis
Roy, Bilash Chandra; Dutta, Biswarup; Basak, Dipmalya; Debnath, Surajit; Ray, Debashis; Mahapatra, Tufan Singha; New Journal of Chemistry 47 (2023) 11928–11944; doi:10.1039/D3NJ01515G

data_7062510
_publ_section_title
;
 Investigations on a mononuclear Cu(ii) Schiff base complex: theoretical
 calculations, catechol oxidase activity, and protein binding interaction
 analysis
;
_journal_issue                   25
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              11928
_journal_page_last               11944
_journal_paper_doi               10.1039/D3NJ01515G
_journal_volume                  47
_journal_year                    2023
_chemical_formula_moiety         'C24 H32 Cu N2 O8'
_chemical_formula_sum            'C24 H32 Cu N2 O8'
_chemical_formula_weight         540.07
_chemical_name_systematic        'Complex 1'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-05-11 deposited with the CCDC.	2023-05-31 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.01(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.190(7)
_cell_length_b                   5.157(4)
_cell_length_c                   23.422(16)
_cell_measurement_reflns_used    4930
_cell_measurement_temperature    124(2)
_cell_measurement_theta_max      23.417
_cell_measurement_theta_min      2.397
_cell_volume                     1203.9(15)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      124(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0733
_diffrn_reflns_av_unetI/netI     0.0502
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            15355
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.084
_diffrn_reflns_theta_max         25.084
_diffrn_reflns_theta_min         2.052
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.959
_exptl_absorpt_correction_T_max  0.866
_exptl_absorpt_correction_T_min  0.794
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1997)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.490
_exptl_crystal_description       rodlike
_exptl_crystal_F_000             566
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: MeOH'
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.914
_refine_diff_density_min         -0.554
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     195
_refine_ls_number_reflns         2128
_refine_ls_number_restraints     44
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0808
_refine_ls_R_factor_gt           0.0603
_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^)+(0.0597P)^2^+2.5246P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1379
_refine_ls_wR_factor_ref         0.1479
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1634
_reflns_number_total             2139
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3nj01515g2.cif
_cod_data_source_block           complex1
_cod_depositor_comments          'Adding full bibliography for 7062510.cif.'
_cod_original_cell_volume        1203.9(14)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7062510
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.794
_shelx_estimated_absorpt_t_max   0.866
_shelx_res_checksum              23419
_shelx_hkl_checksum              1413