Structural features and antiproliferative activity of Pd(II) complexes with halogenated ligands: a comparative study between Schiff base and reduced Schiff base complexes.
Forooghi, Kimia; Amiri Rudbari, Hadi; Stagno, Claudio; Iraci, Nunzio; Cuevas-Vicario, José V; Kordestani, Nazanin; Schirmeister, Tanja; Efferth, Thomas; Omer, Ejlal A.; Moini, Nakisa; Aryaeifar, Mahnaz; Blacque, Olivier; Azadbakht, Reza; Micale, Nicola; Dalton transactions (Cambridge, England : 2003) 53 (2024) 10571–10591; doi:10.1039/d4dt00132j

data_7716171
_publ_section_title
;
 Structural features and antiproliferative activity of Pd(II) complexes
 with halogenated ligands: a comparative study between Schiff base and
 reduced Schiff base complexes.
;
_journal_issue                   25
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10571
_journal_page_last               10591
_journal_paper_doi               10.1039/d4dt00132j
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C14 H11 Br2 Cl N2 O Pd'
_chemical_formula_sum            'C14 H11 Br2 Cl N2 O Pd'
_chemical_formula_weight         524.92
_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
_audit_creation_date             2021-09-07
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2022-08-28 deposited with the CCDC.	2024-05-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 115.204(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.0229(3)
_cell_length_b                   7.48770(10)
_cell_length_c                   15.3898(3)
_cell_measurement_reflns_used    14390
_cell_measurement_temperature    160(1)
_cell_measurement_theta_max      76.2200
_cell_measurement_theta_min      3.1580
_cell_volume                     1566.34(5)
_computing_cell_refinement       'CrysAlisPro 1.171.41.113a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.113a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.113a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015b)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015a)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      160(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3801
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_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   -116.00 -20.00   1.00    1.00    --  -42.61 -37.00-150.00   96
  2  \w    -69.00  28.00   1.00    1.00    --  -42.61  57.00-180.00   97
  3  \w      6.00  83.00   1.00    1.00    --   42.61 -99.00  60.00   77
  4  \w     83.00 178.00   1.00    4.00    --  111.00  61.00-150.00   95
  5  \w    103.00 178.00   1.00    4.00    --  111.00  77.00 -90.00   75
  6  \w     36.00 109.00   1.00    4.00    --  111.00-111.00  60.00   73
  7  \w     36.00 109.00   1.00    4.00    --  111.00-111.00-150.00   73
  8  \w     36.00 135.00   1.00    4.00    --  111.00 -30.00 -30.00   99
  9  \w     30.00 107.00   1.00    4.00    --  111.00 -94.00 -30.00   77
 10  \w     36.00 109.00   1.00    4.00    --  111.00-111.00  30.00   73
 11  \w     40.00 135.00   1.00    4.00    --  111.00 -45.00-150.00   95
 12  \w    103.00 178.00   1.00    4.00    --  111.00  77.00-180.00   75
 13  \w     87.00 178.00   1.00    4.00    --  111.00  45.00 150.00   91
 14  \w     41.00 139.00   1.00    4.00    --  111.00 -61.00  60.00   98
 15  \w   -113.00 -16.00   1.00    1.00    --  -42.61 -57.00 -30.00   97
 16  \w   -116.00 -20.00   1.00    1.00    --  -42.61 -37.00  30.00   96
 17  \w   -116.00 -20.00   1.00    1.00    --  -42.61 -37.00 120.00   96
 18  \w     83.00 176.00   1.00    4.00    --  111.00  61.00 -30.00   93
 19  \w     87.00 178.00   1.00    4.00    --  111.00  45.00  90.00   91
 20  \w     87.00 178.00   1.00    4.00    --  111.00  30.00  30.00   91
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0904846000
_diffrn_orient_matrix_UB_12      0.0621185000
_diffrn_orient_matrix_UB_13      0.0898942000
_diffrn_orient_matrix_UB_21      0.0666048000
_diffrn_orient_matrix_UB_22      -0.0407825000
_diffrn_orient_matrix_UB_23      -0.0508484000
_diffrn_orient_matrix_UB_31      -0.0149997000
_diffrn_orient_matrix_UB_32      0.1917303000
_diffrn_orient_matrix_UB_33      -0.0398349000
_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  0.0183
_diffrn_reflns_av_unetI/netI     0.0107
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            16096
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.462
_diffrn_reflns_theta_min         3.443
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    17.099
_exptl_absorpt_correction_T_max  0.523
_exptl_absorpt_correction_T_min  0.116
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.113a (Rigaku Oxford Diffraction, 2021)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.226
_exptl_crystal_description       plate
_exptl_crystal_F_000             1000
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.401
_refine_diff_density_min         -0.560
_refine_diff_density_rms         0.069
_refine_ls_extinction_coef       0.00053(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL (Sheldrick, 2015b)'
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     191
_refine_ls_number_reflns         3209
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.116
_refine_ls_R_factor_all          0.0177
_refine_ls_R_factor_gt           0.0173
_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^)+(0.0215P)^2^+1.4128P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0432
_refine_ls_wR_factor_ref         0.0434
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3177
_reflns_number_total             3209
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt00132j2.cif
_cod_data_source_block           hadi0709
_cod_depositor_comments
'Adding full bibliography for 7716171--7716173.cif.'
_cod_database_code               7716171
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.482
_shelx_estimated_absorpt_t_min   0.080
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C9(H9A,H9B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C7(H7), C11(H11), C12(H12), C13(H13), C14(H14)
;
_shelx_res_checksum              25023