Investigation on chloro-bridged binuclear copper(ii) complexes as potent metallodrug candidates against colon cancer via chemical and biological assessments
Sankar, Neethu; Devarajan, Badhmapriya; Manimuthu, Akilesh; Nattamai S. P., Bhuvanesh; Nallasamy, Dharmaraj; Velusamy, Kaveri Machampalayam; New Journal of Chemistry 48 (2024) 3741–3757; doi:10.1039/D3NJ05335K

data_7063004
_publ_section_title
;
 Investigation on chloro-bridged binuclear copper(ii) complexes as potent
 metallodrug candidates against colon cancer via chemical and biological
 assessments
;
_journal_issue                   8
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              3741
_journal_page_last               3757
_journal_paper_doi               10.1039/D3NJ05335K
_journal_volume                  48
_journal_year                    2024
_chemical_formula_moiety         'C40 H32 Cl2 Cu2 N6 O2'
_chemical_formula_sum            'C40 H32 Cl2 Cu2 N6 O2'
_chemical_formula_weight         826.69
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2018-09-12
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2018-09-13 deposited with the CCDC.	2024-01-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.604(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.5354(4)
_cell_length_b                   12.0272(4)
_cell_length_c                   12.4998(4)
_cell_measurement_reflns_used    9880
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      70.061
_cell_measurement_theta_min      5.061
_cell_volume                     1730.77(10)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.0
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0357
_diffrn_reflns_av_unetI/netI     0.0304
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            15257
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         70.143
_diffrn_reflns_theta_min         5.061
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.314
_exptl_absorpt_correction_T_max  0.4684
_exptl_absorpt_correction_T_min  0.3502
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1143 before and 0.0597 after correction. The Ratio of minimum to maximum transmission is 0.7477. The \l/2 correction factor is Not present.'
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.586
_exptl_crystal_description       block
_exptl_crystal_F_000             844
_exptl_crystal_size_max          0.048
_exptl_crystal_size_mid          0.024
_exptl_crystal_size_min          0.021
_refine_diff_density_max         0.671
_refine_diff_density_min         -0.768
_refine_diff_density_rms         0.130
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     236
_refine_ls_number_reflns         3237
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0750
_refine_ls_R_factor_gt           0.0668
_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^)+(0.1235P)^2^+1.3026P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1665
_refine_ls_wR_factor_ref         0.1760
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2758
_reflns_number_total             3237
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3nj05335k2.cif
_cod_data_source_block           cb5
_cod_depositor_comments
'Adding full bibliography for 7063003--7063007.cif.'
_cod_database_code               7063004
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.934
_shelx_estimated_absorpt_t_min   0.857
_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:
 C3(H3), C4(H4), C5(H5), C6(H6), C9(H9), C10(H10), C11(H11), C12(H12),
 C13(H13), C15(H15), C16(H16), C17(H17), C18(H18)
2.b Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C)
;
_shelx_res_checksum              574
_shelx_hkl_checksum              93575
_olex2_submission_special_instructions 'No special instructions were received'