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_4517344
_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         'C17 H11 Br2 Cu N3 O5'
_chemical_formula_sum            'C17 H11 Br2 Cu N3 O5'
_chemical_formula_weight         560.65
_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
_cell_angle_alpha                90
_cell_angle_beta                 104.155(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.4571(3)
_cell_length_b                   12.0889(3)
_cell_length_c                   16.1386(5)
_cell_measurement_reflns_used    6238
_cell_measurement_temperature    140.00(10)
_cell_measurement_theta_max      74.1100
_cell_measurement_theta_min      9.1420
_cell_volume                     1789.04(9)
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Mercury 4.1.0 (CCDC, 2019)'
_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_type            Atlas
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.977
_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   -120.00 -81.00   1.00    4.00    --  -43.01 -99.00-180.00   39
  2  \w   -122.00 -85.00   1.00    4.00    --  -43.01 -99.00  60.00   37
  3  \w   -108.00 -12.00   1.00    4.00    --  -43.01 -77.00  60.00   96
  4  \w   -124.00 -82.00   1.00    4.00    --  -43.01 -99.00   0.00   42
  5  \w    -29.00  69.00   1.00    4.00    --   43.01 -57.00 -90.00   98
  6  \w      9.00  83.00   1.00    4.00    --   43.01 -99.00-180.00   74
  7  \w     40.00 111.00   1.00   16.00    --  109.26-111.00  90.00   71
  8  \w     34.00 136.00   1.00   16.00    --  109.26 -30.00 150.00  102
  9  \w     58.00 128.00   1.00   16.00    --  109.26 -61.00 -90.00   70
 10  \w     48.00 116.00   1.00   16.00    --  109.26-111.00 -60.00   68
 11  \w     83.00 176.00   1.00   16.00    --  109.26  45.00-180.00   93
 12  \w     45.00 123.00   1.00   16.00    --  109.26 -30.00-120.00   78
 13  \w     76.00 107.00   1.00   16.00    --  109.26 -94.00 120.00   31
 14  \w     33.00  65.00   1.00   16.00    --  109.26 -94.00 120.00   32
 15  \w     31.00 144.00   1.00   16.00    --  109.26 -15.00   0.00  113
 16  \w     77.00 131.00   1.00   16.00    --  109.26 -77.00 120.00   54
 17  \w     83.00 109.00   1.00   16.00    --  109.26 -94.00 -30.00   26
 18  \w    153.00 178.00   1.00   16.00    --  109.26  92.00 -51.00   25
 19  \w     42.00  68.00   1.00   16.00    --  109.26 -77.00 120.00   26
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_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_unetI/netI     0.0081
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            4498
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.493
_diffrn_reflns_theta_min         4.622
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    7.299
_exptl_absorpt_correction_T_max  0.832
_exptl_absorpt_correction_T_min  0.246
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
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    2.082
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1092
_exptl_crystal_size_max          0.294
_exptl_crystal_size_mid          0.243
_exptl_crystal_size_min          0.213
_refine_diff_density_max         1.133
_refine_diff_density_min         -0.623
_refine_diff_density_rms         0.150
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     291
_refine_ls_number_reflns         4498
_refine_ls_number_restraints     174
_refine_ls_restrained_S_all      1.102
_refine_ls_R_factor_all          0.0504
_refine_ls_R_factor_gt           0.0482
_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^)+(0.0893P)^2^+2.4304P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1405
_refine_ls_wR_factor_ref         0.1428
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4202
_reflns_number_total             4498
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            co9b00202_si_002.cif
_cod_data_source_block           Bypy-Br2-Cu(NO3)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4517344
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.223
_shelx_estimated_absorpt_t_max   0.305
_shelx_res_checksum              3138
_shelx_hkl_checksum              80283