Copper(i) complexes with quinolone appended 1,8-naphthalimide conjugates: structural characterization, DNA and protein binding and cytotoxicity studies
Shaikh, Sabiha A.; Bhat, Satish S.; Revankar, Vidyanand K.; S., Naveen; Kumara, Karthik; Lokanath, N. K.; Butcher, Ray J.; Kumbar, Vijay; Bhat, Kishore; New Journal of Chemistry 46 (2022) 16801–16812; doi:10.1039/D2NJ02655D

data_7061739
_publ_section_title
;
 Copper(i) complexes with quinolone appended 1,8-naphthalimide conjugates:
 structural characterization, DNA and protein binding and cytotoxicity
 studies
;
_journal_issue                   35
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              16801
_journal_page_last               16812
_journal_paper_doi               10.1039/D2NJ02655D
_journal_volume                  46
_journal_year                    2022
_chemical_formula_sum            'C51 H41 Cl Cu N7 O9'
_chemical_formula_weight         994.90
_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   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-08-06 deposited with the CCDC.	2022-08-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 114.641(11)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.118(5)
_cell_length_b                   23.545(5)
_cell_length_c                   14.614(4)
_cell_measurement_reflns_used    9688
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.661
_cell_measurement_theta_min      3.015
_cell_volume                     4415(2)
_computing_cell_refinement       'SAINT v7.68A (Bruker, 2009)'
_computing_data_collection       'Apex 2 (Bruker 2009)'
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.941
_diffrn_measurement_device_type  Rigaku
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.1043
_diffrn_reflns_av_unetI/netI     0.1178
_diffrn_reflns_Laue_measured_fraction_full 0.960
_diffrn_reflns_Laue_measured_fraction_max 0.941
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            22116
_diffrn_reflns_point_group_measured_fraction_full 0.960
_diffrn_reflns_point_group_measured_fraction_max 0.941
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.661
_diffrn_reflns_theta_min         3.015
_exptl_absorpt_coefficient_mu    0.625
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.497
_exptl_crystal_description       rectangle
_exptl_crystal_F_000             2056
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.566
_refine_diff_density_min         -0.638
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     624
_refine_ls_number_reflns         9688
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.1065
_refine_ls_R_factor_gt           0.0708
_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^)+(0.0702P)^2^+3.2299P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1616
_refine_ls_wR_factor_ref         0.1913
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6549
_reflns_number_total             9688
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2nj02655d2.cif
_cod_data_source_block           complex3
_cod_depositor_comments
'Adding full bibliography for 7061736--7061739.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7061739
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              23250