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_7706630
_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         'C14 H11 Cl Cu I2 N2 O'
_chemical_formula_sum            'C14 H11 Cl Cu I2 N2 O'
_chemical_formula_weight         576.04
_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
_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                74.533(6)
_cell_angle_beta                 88.995(5)
_cell_angle_gamma                79.331(5)
_cell_formula_units_Z            2
_cell_length_a                   7.6342(4)
_cell_length_b                   8.3051(6)
_cell_length_c                   13.3598(10)
_cell_measurement_reflns_used    3187
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      29.1910
_cell_measurement_theta_min      3.9620
_cell_volume                     801.81(10)
_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    'Mercury 3.10.3 (CCDC, 2018)'
_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      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.2665
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.839
_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    -20.00   5.00   1.00    1.00    --   -9.84 -99.00 120.00   25
  2  \w    -76.00  18.00   1.00    1.00    --   -9.84 -57.00 120.00   94
  3  \w    -71.00  17.00   1.00    1.00    --   -9.84 -77.00   0.00   88
  4  \w    -32.00  63.00   1.00    1.00    --   -9.84  57.00 -90.00   95
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.0594
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.839
_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       18
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            3771
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.839
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.597
_diffrn_reflns_theta_min         3.379
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    5.377
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.448
_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            'metallic dark violet'
_exptl_crystal_density_diffrn    2.386
_exptl_crystal_description       plate
_exptl_crystal_F_000             538
_exptl_crystal_size_max          0.328
_exptl_crystal_size_mid          0.175
_exptl_crystal_size_min          0.083
_refine_diff_density_max         1.595
_refine_diff_density_min         -0.949
_refine_diff_density_rms         0.206
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.142
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     191
_refine_ls_number_reflns         3771
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.142
_refine_ls_R_factor_all          0.0568
_refine_ls_R_factor_gt           0.0418
_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^)+(0.0125P)^2^+3.5769P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0751
_refine_ls_wR_factor_ref         0.0816
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3102
_reflns_number_total             3771
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt03962d2.cif
_cod_data_source_block           Cu(I2-L1)NO3
_cod_depositor_comments
'Adding full bibliography for 7706630--7706633.cif.'
_cod_original_cell_volume        801.80(9)
_cod_database_code               7706630
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.271
_shelx_estimated_absorpt_t_max   0.664
_shelx_res_checksum              40309
_shelx_hkl_checksum              55913
_publcif_funding_html
;
;