Synthesis of a new benzoate bridged NNO tethered copper(ii) complex: exploration of its bio, catalytic and anticancer activities
Mandal, Subrata; Naskar, Rahul; Mukherjee, Rimi; Mondal, Apurba Sau; Das, Akash; Murmu, Nabendu; Mondal, Tapan K.; New Journal of Chemistry 47 (2023) 15267–15282; doi:10.1039/D3NJ01806G

data_7062610
_publ_section_title
;
 Synthesis of a new benzoate bridged NNO tethered copper(ii) complex:
 exploration of its bio, catalytic and anticancer activities
;
_journal_issue                   32
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              15267
_journal_page_last               15282
_journal_paper_doi               10.1039/D3NJ01806G
_journal_volume                  47
_journal_year                    2023
_chemical_formula_moiety         'C55 H59 Cu2 N4 O4, C6 H15 N, 2(Cl O4)'
_chemical_formula_sum            'C61 H74 Cl2 Cu2 N5 O12'
_chemical_formula_weight         1267.23
_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
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-07-15 deposited with the CCDC.	2023-07-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.948(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.8473(6)
_cell_length_b                   59.627(5)
_cell_length_c                   15.0537(15)
_cell_measurement_reflns_used    8644
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20.00
_cell_measurement_theta_min      2.25
_cell_volume                     6131.6(10)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker AXS D8 Quest CMOS diffractometer'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0822
_diffrn_reflns_av_unetI/netI     0.0599
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       76
_diffrn_reflns_limit_k_min       -76
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            89180
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.183
_diffrn_reflns_theta_min         2.458
_diffrn_source                   'sealed tube X-ray source'
_exptl_absorpt_coefficient_mu    0.845
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.373
_exptl_crystal_description       block
_exptl_crystal_F_000             2652
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.545
_refine_diff_density_min         -0.648
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     703
_refine_ls_number_reflns         13548
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.1008
_refine_ls_R_factor_gt           0.0761
_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^)+(0.1002P)^2^+7.0040P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2074
_refine_ls_wR_factor_ref         0.2261
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10055
_reflns_number_total             13548
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3nj01806g2.cif
_cod_data_source_block           shelx
_cod_depositor_comments          'Adding full bibliography for 7062610.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7062610
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              88830