Biophysical characterization of centrosymmetric doubly bridged Cu(ii) complexes: comparative DNA/BSA binding and potential applications
Pattanayak, Satyajit; Sarkar, Tuhin; Maity, Ribhu; Das, Priyanka; Brandao, Paula; Maity, Tithi; Sarkar, Keka; Samanta, Bidhan Chandra; New Journal of Chemistry 49 (2025) 16849–16862; doi:10.1039/D5NJ01809A

data_7063980
_publ_section_title
;
 Biophysical characterization of centrosymmetric doubly bridged Cu(ii)
 complexes: comparative DNA/BSA binding and potential applications
;
_journal_issue                   38
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              16849
_journal_page_last               16862
_journal_paper_doi               10.1039/D5NJ01809A
_journal_volume                  49
_journal_year                    2025
_chemical_formula_sum            'C28 H24 Cl4 Cu2 N4 O2'
_chemical_formula_weight         717.39
_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
;
2024-12-18 deposited with the CCDC.	2025-08-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.9965(18)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.9841(6)
_cell_length_b                   9.0147(5)
_cell_length_c                   16.5122(10)
_cell_measurement_reflns_used    808
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      2.90
_cell_volume                     1478.03(15)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker D8 Venture PHOTON 100 CMOS'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0353
_diffrn_reflns_av_unetI/netI     0.0255
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            18071
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.365
_diffrn_reflns_theta_min         3.052
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.834
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5461
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.612
_exptl_crystal_description       Block
_exptl_crystal_F_000             724
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.381
_refine_diff_density_min         -0.389
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         3658
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0266
_refine_ls_R_factor_gt           0.0244
_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^)+(0.0337P)^2^+0.5901P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0679
_refine_ls_wR_factor_ref         0.0699
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3405
_reflns_number_total             3658
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5nj01809a2.cif
_cod_data_source_block           f
_cod_depositor_comments
'Adding full bibliography for 7063979--7063980.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7063980
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.711
_shelx_estimated_absorpt_t_max   0.930
_shelx_res_checksum              12013