Copper(ii) complexes with tridentate halogen-substituted Schiff base ligands: synthesis, crystal structures and investigating the effect of halogenation, leaving groups and ligand flexibility on antiproliferative activities.
Kordestani, Nazanin; Amiri Rudbari, Hadi; Fernandes, Alexandra R.; Raposo, Luís R; Luz, André; Baptista, Pedro V.; Bruno, Giuseppe; Scopelliti, Rosario; Fateminia, Zohreh; Micale, Nicola; Tumanov, Nikolay; Wouters, Johan; Abbasi Kajani, Abolghasem; Bordbar, Abdol-Khalegh; Dalton transactions (Cambridge, England : 2003) 50 (2021) 3990–4007; doi:10.1039/d0dt03962d

data_7706632
_publ_section_title
;
 Copper(ii) complexes with tridentate halogen-substituted Schiff base
 ligands: synthesis, crystal structures and investigating the effect of
 halogenation, leaving groups and ligand flexibility on antiproliferative
 activities.
;
_journal_issue                   11
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3990
_journal_page_last               4007
_journal_paper_doi               10.1039/d0dt03962d
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C28 H22 Cl4 Cu2 N6 O8'
_chemical_formula_sum            'C28 H22 Cl4 Cu2 N6 O8'
_chemical_formula_weight         839.39
_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
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2018-10-08 deposited with the CCDC.	2021-02-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.8729(18)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.1249(3)
_cell_length_b                   10.0756(3)
_cell_length_c                   21.5993(6)
_cell_measurement_reflns_used    6586
_cell_measurement_temperature    140.00(10)
_cell_measurement_theta_max      76.2060
_cell_measurement_theta_min      9.6690
_cell_volume                     3073.59(14)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'XP (Bruker AXS, 1999)'
_computing_publication_material  'CIFTab (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      140.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2817
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w    -65.00  16.00   1.00    1.00    --  -40.91  38.00 150.00   81
  2  \w    -95.00  -9.00   1.00    1.00    --  -40.91 125.00 120.00   86
  3  \w   -115.00 -16.00   1.00    1.00    --  -40.91 -38.00 -30.00   99
  4  \w     40.00  86.00   1.00    1.00    --   40.91-125.00  30.00   46
  5  \w     38.00 140.00   1.00    4.97    --  111.85 -30.00  30.00  102
  6  \w    143.00 175.00   1.00    4.97    --  111.85  45.00  30.00   32
  7  \w     97.00 175.00   1.00    4.97    --  111.85 125.00 120.00   78
  8  \w     86.00 123.00   1.00    4.97    --  111.85  45.00  30.00   37
  9  \w     49.00  99.00   1.00    4.97    --  111.85 -45.00-120.00   50
 10  \w     51.00 117.00   1.00    4.97    --  111.85-125.00-120.00   66
 11  \w     35.00 108.00   1.00    4.97    --  111.85 -94.00 -90.00   73
 12  \w     49.00 134.00   1.00    4.97    --  111.85 -77.00  60.00   85
 13  \w     86.00 178.00   1.00    4.97    --  111.85  45.00-150.00   92
 14  \w     40.00 119.00   1.00    4.97    --  111.85-125.00  90.00   79
 15  \w     29.00  58.00   1.00    4.97    --  111.85 -94.00-120.00   29
 16  \w     30.00 113.00   1.00    4.97    --  111.85 -15.00-150.00   83
 17  \w   -112.00 -17.00   1.00    1.00    --  -40.91 -57.00-120.00   95
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_unetI/netI     0.0206
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            8565
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.978
_diffrn_reflns_theta_min         3.713
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    5.453
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.275
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear dark green'
_exptl_crystal_density_diffrn    1.814
_exptl_crystal_description       plate
_exptl_crystal_F_000             1688
_exptl_crystal_size_max          0.385
_exptl_crystal_size_mid          0.276
_exptl_crystal_size_min          0.134
_refine_diff_density_max         0.844
_refine_diff_density_min         -1.222
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     463
_refine_ls_number_reflns         8565
_refine_ls_number_restraints     87
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0483
_refine_ls_R_factor_gt           0.0452
_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^)+(0.0936P)^2^+1.5891P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1350
_refine_ls_wR_factor_ref         0.1378
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7799
_reflns_number_total             8565
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt03962d2.cif
_cod_data_source_block           gb5
_cod_depositor_comments
'Adding full bibliography for 7706630--7706633.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7706632
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.228
_shelx_estimated_absorpt_t_max   0.529
_shelx_res_checksum              21140
_shelx_hkl_checksum              46845