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_7063003
_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         'C46 H32 Cl2 Cu2 N6 O4'
_chemical_formula_sum            'C46 H32 Cl2 Cu2 N6 O4'
_chemical_formula_weight         930.75
_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   geom
_audit_creation_date             2018-03-29
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5335)
;
_audit_update_record
;
2018-04-02 deposited with the CCDC.	2024-01-09 downloaded from the CCDC.
;
_cell_angle_alpha                89.690(2)
_cell_angle_beta                 83.786(2)
_cell_angle_gamma                85.047(2)
_cell_formula_units_Z            1
_cell_length_a                   8.4356(4)
_cell_length_b                   8.4928(4)
_cell_length_c                   13.2266(7)
_cell_measurement_reflns_used    5464
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      70.156
_cell_measurement_theta_min      3.361
_cell_volume                     938.49(8)
_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)'
_diffrn_ambient_temperature      100.0
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_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_unetI/netI     0.0199
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6521
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         70.150
_diffrn_reflns_theta_min         3.361
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.179
_exptl_absorpt_correction_T_max  0.384
_exptl_absorpt_correction_T_min  0.244
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 TWINABS-2012/1 (Bruker,2012) was used for absorption correction.
 
For component 1:
 wR2(int) was 0.0991 before and 0.0448 after correction.
 The Ratio of minimum to maximum transmission not present.
 The \l/2 correction factor is Not present
 
For component 2:
 wR2(int) was 0.1370 before and 0.0554 after correction.
 The Ratio of minimum to maximum transmission is 0.65.
 The \l/2 correction factor is Not present

Final HKLF 4 output contains 35969 reflections, Rint = 0.0351
 (30745 with I > 3sig(I), Rint = 0.0343)
;
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.647
_exptl_crystal_description       block
_exptl_crystal_F_000             474
_exptl_crystal_size_max          0.244
_exptl_crystal_size_mid          0.124
_exptl_crystal_size_min          0.037
_refine_diff_density_max         0.363
_refine_diff_density_min         -0.435
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     273
_refine_ls_number_reflns         6521
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0332
_refine_ls_R_factor_gt           0.0305
_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^)+(0.0348P)^2^+0.6431P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0785
_refine_ls_wR_factor_ref         0.0804
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6108
_reflns_number_total             6521
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3nj05335k2.cif
_cod_data_source_block           cdb4
_cod_depositor_comments
'Adding full bibliography for 7063003--7063007.cif.'
_cod_database_code               7063003
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_max   0.891
_shelx_estimated_absorpt_t_min   0.511
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.8005(5)
 0.1995(5)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups
3.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11), C12(H12),
 C16(H16), C19(H19), C20(H20), C21(H21), C22(H22), C23(H23)
3.b Idealised tetrahedral OH refined as rotating group:
 O2(H2)
;
_shelx_res_checksum              21755
_shelx_hkl_checksum              58167
_olex2_submission_special_instructions 'No special instructions were received'