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_7060884
_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         'C37 H27 Cl2 Cu N5 O5'
_chemical_formula_sum            'C37 H27 Cl2 Cu N5 O5'
_chemical_formula_weight         756.07
_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   geom
_atom_sites_solution_primary     dual
_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
;
2021-05-16 deposited with the CCDC.	2021-07-30 downloaded from the CCDC.
;
_cell_angle_alpha                90.0470(10)
_cell_angle_beta                 91.3700(10)
_cell_angle_gamma                99.3240(10)
_cell_formula_units_Z            2
_cell_length_a                   8.3009(2)
_cell_length_b                   13.1441(2)
_cell_length_c                   15.0336(3)
_cell_measurement_reflns_used    4313
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      22.7855
_cell_measurement_theta_min      2.4872
_cell_volume                     1618.13(6)
_computing_cell_refinement       'SAINT v7.68A (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 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker SMART X2S benchtop'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0500
_diffrn_reflns_av_unetI/netI     0.0641
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            27370
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.756
_diffrn_reflns_theta_min         1.355
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.895
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6447
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0689 before and 0.0514 after correction.
The Ratio of minimum to maximum transmission is 0.8647.
The \l/2 correction factor is 0.0015.
;
_exptl_crystal_colour            'clear light blue'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.552
_exptl_crystal_description       block
_exptl_crystal_F_000             774
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.684
_refine_diff_density_min         -0.476
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     453
_refine_ls_number_reflns         7519
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0856
_refine_ls_R_factor_gt           0.0491
_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^)+(0.0512P)^2^+0.0881P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1063
_refine_ls_wR_factor_ref         0.1196
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4998
_reflns_number_total             7519
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1nj02696h2.cif
_cod_data_source_block           923chemsabihashaikh_0m
_cod_depositor_comments
'Adding full bibliography for 7060884--7060885.cif.'
_cod_database_code               7060884
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.841
_shelx_estimated_absorpt_t_min   0.801
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C5(H5), C22(H22), C10(H10), C14(H14), C19(H19), C2(H2), C18(H18),
 C3(H3), C20(H20), C8(H8), C9(H9), C25(H25), C31(H31), C27(H27), C29(H29),
 C13(H13), C12(H12), C26(H26), C30(H30), C35(H35)
2.b Idealised Me refined as rotating group:
 C37(H37A,H37B,H37C), C36(H36A,H36B,H36C)
;
_shelx_res_checksum              48539
_olex2_submission_special_instructions 'No special instructions were received'