Synthesis, structural characterization, protein binding, DNA cleavage and anticancer activity of fluorophore labelled copper(ii) complexes based on 1,8-naphthalimide conjugates
Shaikh, Sabiha A.; Bhat, Satish S.; Hegde, Pooja L.; Revankar, Vidyanand K.; Kate, Anup; Kirtani, Deepti; Kumbhar, Anupa A.; Kumbar, Vijay; Bhat, Kishore; New Journal of Chemistry 45 (2021) 16319–16332; doi:10.1039/D1NJ02696H

data_7060885
_publ_section_title
;
 Synthesis, structural characterization, protein binding, DNA cleavage and
 anticancer activity of fluorophore labelled copper(ii) complexes based on
 1,8-naphthalimide conjugates
;
_journal_issue                   35
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              16319
_journal_page_last               16332
_journal_paper_doi               10.1039/D1NJ02696H
_journal_volume                  45
_journal_year                    2021
_chemical_formula_moiety         'C29 H18 Cl2 Cu N4 O2'
_chemical_formula_sum            'C29 H18 Cl2 Cu N4 O2'
_chemical_formula_weight         588.91
_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     iterative
_audit_creation_date             2021-05-14
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-07-28 deposited with the CCDC.	2021-07-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.273(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.8396(3)
_cell_length_b                   14.4614(5)
_cell_length_c                   17.5182(5)
_cell_measurement_reflns_used    2293
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      21.4167
_cell_measurement_theta_min      2.5109
_cell_volume                     2482.19(13)
_computing_cell_refinement       'SAINT V7.68A (Bruker AXS, 2009)'
_computing_data_collection       'Bruker Instrument Service v2010.7.0.0'
_computing_data_reduction        'SAINT V7.68A (Bruker AXS, 2009)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART X2S'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0584
_diffrn_reflns_av_unetI/netI     0.0574
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            16281
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        24.669
_diffrn_reflns_theta_max         24.669
_diffrn_reflns_theta_min         1.829
_exptl_absorpt_coefficient_mu    1.132
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'
_exptl_crystal_colour            'clear dark blue'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.576
_exptl_crystal_description       block
_exptl_crystal_F_000             1196
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.22
_exptl_transmission_factor_max   0
_exptl_transmission_factor_min   0
_refine_diff_density_max         0.344
_refine_diff_density_min         -0.350
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.983
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         4197
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.983
_refine_ls_R_factor_all          0.0769
_refine_ls_R_factor_gt           0.0410
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0418P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0827
_refine_ls_wR_factor_ref         0.0949
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2761
_reflns_number_total             4197
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1nj02696h2.cif
_cod_data_source_block           851chemvinayakkamat_0m
_cod_depositor_comments
'Adding full bibliography for 7060884--7060885.cif.'
_cod_database_code               7060885
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.789
_shelx_estimated_absorpt_t_min   0.735
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C17(H17), C3(H3), C13(H13), C10(H10), C15(H15), C5(H5), C1(H1), C8(H8),
 C9(H9), C14(H14), C6(H6), C2(H2), C20(H20), C26(H26), C22(H22), C24(H24),
 C21(H21), C25(H25)
;
_shelx_res_checksum              2235
_olex2_submission_special_instructions 'No special instructions were received'