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_7063006
_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         'C36 H26 Cl2 Cu2 N8 O2'
_chemical_formula_sum            'C36 H26 Cl2 Cu2 N8 O2'
_chemical_formula_weight         800.63
_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
_audit_creation_date             2018-07-11
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2018-07-17 deposited with the CCDC.	2024-01-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.049(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.0207(13)
_cell_length_b                   13.1603(17)
_cell_length_c                   14.5195(18)
_cell_measurement_reflns_used    9943
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      27.587
_cell_measurement_theta_min      2.813
_cell_volume                     1656.5(4)
_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  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.0
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0514
_diffrn_reflns_av_unetI/netI     0.0493
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            18049
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.498
_diffrn_reflns_theta_min         2.814
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.493
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6425
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1068 before and 0.0632 after correction. The Ratio of minimum to maximum transmission is 0.8617. The \l/2 correction factor is Not present.'
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.605
_exptl_crystal_description       block
_exptl_crystal_F_000             812
_exptl_crystal_size_max          0.265
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.068
_refine_diff_density_max         0.439
_refine_diff_density_min         -0.595
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.127
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         3794
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.127
_refine_ls_R_factor_all          0.0665
_refine_ls_R_factor_gt           0.0432
_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^)+(0.0098P)^2^+2.8796P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0705
_refine_ls_wR_factor_ref         0.0783
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2916
_reflns_number_total             3794
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3nj05335k2.cif
_cod_data_source_block           cb8
_cod_depositor_comments
'Adding full bibliography for 7063003--7063007.cif.'
_cod_database_code               7063006
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.905
_shelx_estimated_absorpt_t_min   0.693
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C9(H9), C10(H10), C11(H11), C12(H12),
 C15(H15), C16(H16), C17(H17), C18(H18)
;
_shelx_res_checksum              41060
_shelx_hkl_checksum              44212
_olex2_submission_special_instructions 'No special instructions were received'