Pd(II) complexes bearing NNS pincer ligands: unveiling potent cytotoxicity against breast and pancreatic cancer.
Tanwar, Deepika; Kaur, Tashmeen; Sudheendranath, Athul; Kumar, Umesh; Sharma, Deepika; Dalton transactions (Cambridge, England : 2003) 53 (2024) 9798–9811; doi:10.1039/d4dt00282b

data_7716169
_publ_section_title
;
 Pd(II) complexes bearing NNS pincer ligands: unveiling potent
 cytotoxicity against breast and pancreatic cancer.
;
_journal_issue                   23
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9798
_journal_page_last               9811
_journal_paper_doi               10.1039/d4dt00282b
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C18 H15 Cl N2 O2 Pd S'
_chemical_formula_sum            'C18 H15 Cl N2 O2 Pd S'
_chemical_formula_weight         465.23
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2023-12-21
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2024-01-17 deposited with the CCDC.	2024-05-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.618(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.03180(10)
_cell_length_b                   15.5130(4)
_cell_length_c                   21.8863(6)
_cell_measurement_reflns_used    14178
_cell_measurement_temperature    293.00(16)
_cell_measurement_theta_max      26.7780
_cell_measurement_theta_min      2.2580
_cell_volume                     1702.86(7)
_computing_cell_refinement       'CrysAlisPro 1.171.40.35a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.35a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.35a (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/4 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      293.00(16)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.999
_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    -37.00  22.00   0.50   15.00    --  -14.97 -94.00   0.00  118
  2  \w    -19.00  51.00   0.50   15.00    --   16.22 -94.00  60.00  140
  3  \w     13.00  74.00   0.50   15.00    --   16.22-130.00  72.00  122
  4  \w     46.00  72.00   0.50   15.00    --   16.22  30.00 150.00   52
  5  \w     -6.00  37.00   0.50   15.00    --   16.22  30.00 150.00   86
  6  \w    -39.00 -14.00   0.50   15.00    --   16.22 130.00 142.85   50
  7  \w    -72.00 -13.00   0.50   15.00    --  -14.97 130.00 144.00  118
  8  \w     18.00  79.00   0.50   15.00    --   16.22-139.00-101.00  122
  9  \w      9.00  41.00   0.50   15.00    --   16.22 -61.00-150.00   64
 10  \w     13.00  71.00   0.50   15.00    --   16.22-125.00-180.00  116
 11  \w    -34.00   7.00   0.50   15.00    --   16.22 -94.00-180.00   82
 12  \w    -52.00 -12.00   0.50   15.00    --   16.22 -61.00-150.00   80
 13  \w    -89.00  10.00   0.50   15.00    --  -14.97 -30.00-150.00  198
 14  \w    -39.00  55.00   0.50   15.00    --  -14.97  45.00 -90.00  188
 15  \w    -78.00 -17.00   0.50   15.00    --  -14.97 139.00 -41.00  122
 16  \w    -88.00  16.00   0.50   15.00    --  -14.97 -77.00  60.00  208
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'XtaLAB Synergy, Single source at offset/far, HyPix3000'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0201071000
_diffrn_orient_matrix_UB_12      -0.0146342000
_diffrn_orient_matrix_UB_13      0.0307536000
_diffrn_orient_matrix_UB_21      -0.0010180000
_diffrn_orient_matrix_UB_22      0.0432637000
_diffrn_orient_matrix_UB_23      0.0104504000
_diffrn_orient_matrix_UB_31      -0.1398942000
_diffrn_orient_matrix_UB_32      -0.0024100000
_diffrn_orient_matrix_UB_33      0.0017005000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0615
_diffrn_reflns_av_unetI/netI     0.0413
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            19671
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.942
_diffrn_reflns_theta_min         1.867
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.384
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.28210
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.35a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'dull brown'
_exptl_crystal_colour_lustre     dull
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.815
_exptl_crystal_description       block
_exptl_crystal_F_000             928
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.744
_refine_diff_density_min         -1.285
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     221
_refine_ls_number_reflns         3571
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0461
_refine_ls_R_factor_gt           0.0413
_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^)+(0.0740P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1137
_refine_ls_wR_factor_ref         0.1173
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3079
_reflns_number_total             3571
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt00282b2.cif
_cod_data_source_block           exter67
_cod_depositor_comments
'Adding full bibliography for 7716168--7716170.cif.'
_cod_database_code               7716169
_shelx_shelxl_version_number     2016/4
_chemical_oxdiff_formula         'C H N O S Pd'
_olex2_refinement_description
;
1. Uiso/Uaniso restraints and constraints
Uanis(N2) = Uanis(C10)
Uanis(C10) = Uanis(N2)
2.a Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C6(H6), C7(H7), C8(H8), C13(H13), C14(H14), C16(H16),
 C17(H17)
2.c Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C)
;
_shelx_res_checksum              3015
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 9.980
_oxdiff_exptl_absorpt_empirical_full_min 0.376