Synthesis, characterization and anti-cancer properties of water-soluble bis(PYE) pro-ligands and derived palladium(ii) complexes.
Zafar, Muhammad Naveed; Masood, Sara; Chaudhry, Gul-E-Saba; Muhammad, Tengku Sifzizul Tengku; Dalebrook, Andrew Francis; Nazar, Muhammad Faizan; Malik, Fouzia Perveen; Mughal, Ehsan Ullah; Wright, Leonard James; Dalton transactions (Cambridge, England : 2003) 48 (2019) 15408–15418; doi:10.1039/c9dt01923e

data_7700711
_publ_section_title
;
 Synthesis, characterization and anti-cancer properties of water-soluble
 bis(PYE) pro-ligands and derived palladium(ii) complexes.
;
_journal_issue                   41
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15408
_journal_page_last               15418
_journal_paper_doi               10.1039/c9dt01923e
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety
'2(C14 H18 N4 Pd0.5), 2(C F3 O3 S), 1.5(O2 H)'
_chemical_formula_sum            'C30 H35.5 F6 N8 O7.5 Pd S2'
_chemical_formula_weight         912.68
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2019-04-20 deposited with the CCDC.    2019-07-29 downloaded from the CCDC.
;
_cell_angle_alpha                106.473(5)
_cell_angle_beta                 93.890(5)
_cell_angle_gamma                101.967(5)
_cell_formula_units_Z            2
_cell_length_a                   9.609(5)
_cell_length_b                   13.660(5)
_cell_length_c                   15.003(5)
_cell_measurement_reflns_used    9976
_cell_measurement_temperature    89(2)
_cell_measurement_theta_max      51.894
_cell_measurement_theta_min      5.358
_cell_volume                     1830.5(13)
_computing_cell_refinement       'SAINT (Siemens, 1995)'
_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'Ortep-III (Burnett & Johnson, 1996)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      89(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD'
_diffrn_measurement_method       'Area detector \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0429
_diffrn_reflns_av_sigmaI/netI    0.0396
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            40793
_diffrn_reflns_theta_full        27.96
_diffrn_reflns_theta_max         27.96
_diffrn_reflns_theta_min         1.43
_diffrn_standards_decay_%        <2%
_exptl_absorpt_coefficient_mu    0.710
_exptl_absorpt_correction_T_max  0.918
_exptl_absorpt_correction_T_min  0.880
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Sheldrick, 1996'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.656
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             927
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.249
_refine_diff_density_min         -0.882
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     603
_refine_ls_number_reflns         8775
_refine_ls_number_restraints     43
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0679
_refine_ls_R_factor_gt           0.0492
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0623P)^2^+3.4122P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1226
_refine_ls_wR_factor_ref         0.1349
_reflns_number_gt                6735
_reflns_number_total             8775
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c9dt01923e2.cif
_cod_data_source_block           shelxl_CCDC1
_cod_depositor_comments
'Adding full bibliography for 7700710--7700712.cif.'
_cod_original_formula_sum        'C30 H35.50 F6 N8 O7.50 Pd S2'
_cod_database_code               7700711