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_7061737
_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_moiety         'C48 H34 Cu N6 O4, Cl, 2(H2 O)'
_chemical_formula_sum            'C48 H38 Cl Cu N6 O6'
_chemical_formula_weight         893.83
_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   mixed
_audit_creation_date             2022-08-06
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2022-08-06 deposited with the CCDC.	2022-08-09 downloaded from the CCDC.
;
_cell_angle_alpha                100.689(7)
_cell_angle_beta                 105.662(7)
_cell_angle_gamma                115.044(8)
_cell_formula_units_Z            2
_cell_length_a                   12.095(3)
_cell_length_b                   13.465(3)
_cell_length_c                   15.685(3)
_cell_measurement_reflns_used    10988
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.483
_cell_measurement_theta_min      3.089
_cell_volume                     2092.7(8)
_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 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      120.00
_diffrn_measured_fraction_theta_full 0.920
_diffrn_measured_fraction_theta_max 0.900
_diffrn_measurement_device_type  Rigaku
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0318
_diffrn_reflns_av_unetI/netI     0.0907
_diffrn_reflns_Laue_measured_fraction_full 0.920
_diffrn_reflns_Laue_measured_fraction_max 0.900
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            10983
_diffrn_reflns_point_group_measured_fraction_full 0.920
_diffrn_reflns_point_group_measured_fraction_max 0.900
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.483
_diffrn_reflns_theta_min         3.089
_exptl_absorpt_coefficient_mu    0.645
_exptl_absorpt_correction_T_max  0.754
_exptl_absorpt_correction_T_min  0.687
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs (Sheldrick, 1996)'
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.419
_exptl_crystal_description       Block
_exptl_crystal_F_000             924
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.397
_refine_diff_density_min         -0.397
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     571
_refine_ls_number_reflns         8640
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.1286
_refine_ls_R_factor_gt           0.0678
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0671P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1400
_refine_ls_wR_factor_ref         0.1619
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4675
_reflns_number_total             8640
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2nj02655d2.cif
_cod_data_source_block           complex2
_cod_depositor_comments
'Adding full bibliography for 7061736--7061739.cif.'
_cod_database_code               7061737
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 O1W-H1WA = O1W-H1WB
 0.82 with sigma of 0.02
 H1WA-H1WB
 1.297 with sigma of 0.02
 O2W-H2WB = O2W-H2WA
 0.82 with sigma of 0.02
 H2WB-H2WA
 1.297 with sigma of 0.02
3.a Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C12(H12A,H12B), C35(H35A,H35B), C36(H36A,H36B)
3.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C7(H7), C8(H8), C10(H10), C15(H15), C16(H16),
 C17(H17), C19(H19), C20(H20), C21(H21), C26(H26), C27(H27), C28(H28), C29(H29),
  C31(H31), C32(H32), C34(H34), C39(H39), C40(H40), C41(H41), C43(H43),
 C44(H44), C45(H45)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 20 electrons were 
found in a volume of 100\%A^3^ in 2 voids per unit cell. 
This is consistent with the presence of 
1[H2O] per Asymmetric Unit 
which account for 20 electrons 
per unit cell.
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              58988
_shelx_fab_checksum              65187
_olex2_submission_special_instructions 'No special instructions were received'