Antiproliferative Activities of Diimine-Based Mixed Ligand Copper(II) Complexes.
Kordestani, Nazanin; Rudbari, Hadi Amiri; Fernandes, Alexandra R.; Raposo, Luís R; Baptista, Pedro V.; Ferreira, Daniela; Bruno, Giuseppe; Bella, Giovanni; Scopelliti, Rosario; Braun, Jason D.; Herbert, David E.; Blacque, Olivier; ACS combinatorial science  (2020) –; doi:10.1021/acscombsci.9b00202

data_4517348
_publ_section_title
;
 Antiproliferative Activities of Diimine-Based Mixed Ligand Copper(II)
 Complexes.
;
_journal_name_full               'ACS combinatorial science'
_journal_paper_doi               10.1021/acscombsci.9b00202
_journal_year                    2020
_chemical_formula_moiety         'C19 H13 Cu N3 O5'
_chemical_formula_sum            'C19 H13 Cu N3 O5'
_chemical_formula_weight         426.86
_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-2017/1
_cell_angle_alpha                94.706(2)
_cell_angle_beta                 111.477(2)
_cell_angle_gamma                95.805(2)
_cell_formula_units_Z            2
_cell_length_a                   8.8193(2)
_cell_length_b                   8.9176(2)
_cell_length_c                   11.4613(2)
_cell_measurement_reflns_used    5388
_cell_measurement_temperature    140.00(10)
_cell_measurement_theta_max      75.9010
_cell_measurement_theta_min      4.1590
_cell_volume                     827.58(3)
_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 4.1.0 (CCDC, 2019)'
_computing_publication_material  'CIFTab (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_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 1.000
_diffrn_measured_fraction_theta_max 0.989
_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    -91.00  -4.00   1.00    1.00    --  -40.91 125.00   0.00   87
  2  \w    -38.00  -4.00   1.00    1.00    --  -40.91 125.00 -60.00   34
  3  \w   -113.00 -25.00   1.00    1.00    --  -40.91 -57.00 -90.00   88
  4  \w   -106.00 -81.00   1.00    1.00    --  -40.91 -38.00  60.00   25
  5  \w    -60.00 -20.00   1.00    1.00    --  -40.91 -38.00  60.00   40
  6  \w   -102.00 -16.00   1.00    1.00    --  -40.91 -38.00 150.00   86
  7  \w     56.00  83.00   1.00    1.00    --   40.91-125.00-120.00   27
  8  \w     99.00 146.00   1.00    4.00    --  112.00  30.00  30.00   47
  9  \w     30.00  89.00   1.00    4.00    --  112.00 -94.00 -90.00   59
 10  \w     84.00 164.00   1.00    4.00    --  112.00  61.00-150.00   80
 11  \w     53.00  90.00   1.00    4.00    --  112.00 -94.00  60.00   37
 12  \w     62.00  89.00   1.00    4.00    --  112.00-111.00-120.00   27
 13  \w     85.00 112.00   1.00    4.00    --  112.00-111.00 -90.00   27
 14  \w     38.00  68.00   1.00    4.00    --  112.00-111.00 120.00   30
 15  \w     74.00 136.00   1.00    4.00    --  112.00 -61.00 120.00   62
 16  \w     65.00 135.00   1.00    4.00    --  112.00 -61.00 -90.00   70
 17  \w     47.00 138.00   1.00    4.00    --  112.00 -45.00  60.00   91
 18  \w     36.00  74.00   1.00    4.00    --  112.00-111.00 -30.00   38
 19  \w     82.00 112.00   1.00    4.00    --  112.00-111.00 -30.00   30
 20  \w     83.00 159.00   1.00    4.00    --  112.00 -15.00  30.00   76
 21  \w    103.00 140.00   1.00    4.00    --  112.00 111.00-120.00   37
 22  \w    153.00 178.00   1.00    4.00    --  112.00 111.00-120.00   25
 23  \w     88.00 168.00   1.00    4.00    --  112.00  45.00  60.00   80
 24  \w     78.00 103.00   1.00    4.00    --  112.00-111.00  30.00   25
 25  \w     73.00 113.00   1.00    4.00    --  112.00-111.00 120.00   40
 26  \w     68.00 113.00   1.00    4.00    --  112.00-111.00-180.00   45
 27  \w     31.00  60.00   1.00    4.00    --  112.00 -15.00  30.00   29
 28  \w    104.00 131.00   1.00    4.00    --  112.00 111.00 -90.00   27
 29  \w     55.00 139.00   1.00    4.00    --  112.00 -30.00-150.00   84
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0120
_diffrn_reflns_av_unetI/netI     0.0164
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            7161
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.202
_diffrn_reflns_theta_min         4.180
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.230
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.515
_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 intense green'
_exptl_crystal_density_diffrn    1.713
_exptl_crystal_description       plate
_exptl_crystal_F_000             434
_exptl_crystal_size_max          0.216
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.099
_refine_diff_density_max         0.410
_refine_diff_density_min         -0.408
_refine_diff_density_rms         0.056
_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     253
_refine_ls_number_reflns         3422
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0266
_refine_ls_R_factor_gt           0.0255
_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^)+(0.0336P)^2^+0.5095P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0678
_refine_ls_wR_factor_ref         0.0687
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3281
_reflns_number_total             3422
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            co9b00202_si_009.cif
_cod_data_source_block           shelx
_cod_original_cell_volume        827.57(3)
_cod_database_code               4517348
_shelx_shelxl_version_number     2017/1
_shelx_res_checksum              39691
_shelx_hkl_checksum              9816