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_7063979
_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_moiety         'C14 H12 Br Cl Cu N2 O, [+ solvents]'
_chemical_formula_sum            'C14 H12 Br Cl Cu N2 O'
_chemical_formula_weight         403.16
_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     dual
_audit_creation_date             2024-06-14
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-08-06 deposited with the CCDC.	2025-08-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.181(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.119(2)
_cell_length_b                   9.0203(17)
_cell_length_c                   16.587(4)
_cell_measurement_reflns_used    9451
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      26.404
_cell_measurement_theta_min      2.466
_cell_volume                     1507.8(5)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      273.15
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Bruker D8 Venture PHOTON 100 CMOS'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0398
_diffrn_reflns_av_unetI/netI     0.0274
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            15105
_diffrn_reflns_point_group_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.404
_diffrn_reflns_theta_min         2.466
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    4.271
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.4877
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1079 before and 0.0615 after correction.
The Ratio of minimum to maximum transmission is 0.6544.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.776
_exptl_crystal_description       block
_exptl_crystal_F_000             796
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.721
_refine_diff_density_min         -0.647
_refine_diff_density_rms         0.055
_refine_ls_extinction_coef       0.0105(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     182
_refine_ls_number_reflns         3023
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0292
_refine_ls_R_factor_gt           0.0263
_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^)+(0.0277P)^2^+1.0689P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0675
_refine_ls_wR_factor_ref         0.0696
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2781
_reflns_number_total             3023
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5nj01809a2.cif
_cod_data_source_block           rc_09_0m
_cod_depositor_comments
'Adding full bibliography for 7063979--7063980.cif.'
_cod_original_cell_volume        1507.8(6)
_cod_database_code               7063979
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_max   0.415
_shelx_estimated_absorpt_t_min   0.250
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C00F(H00B,H00D), C00G(H00F,H00G)
2.b Aromatic/amide H refined with riding coordinates:
 C008(H008), C00A(H00A), C00C(H00C), C00E(H00E), C00H(H00H), C00I(H00I),
 C00J(H00J), C00K(H00K)
;
_shelx_res_checksum              98676
_olex2_submission_special_instructions 'No special instructions were received'