Synthesis of new allyl palladium complexes bearing purine-based NHC ligands with antiproliferative and proapoptotic activities on human ovarian cancer cell lines.
Scattolin, Thomas; Caligiuri, Isabella; Canovese, Luciano; Demitri, Nicola; Gambari, Roberto; Lampronti, Ilaria; Rizzolio, Flavio; Santo, Claudio; Visentin, Fabiano; Dalton transactions (Cambridge, England : 2003) 47 (2018) 13616–13630; doi:10.1039/c8dt01831f

data_7047374
_publ_section_title
;
 Synthesis of new allyl palladium complexes bearing purine-based NHC
 ligands with antiproliferative and proapoptotic activities on human
 ovarian cancer cell lines.
;
_journal_issue                   38
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13616
_journal_page_last               13630
_journal_paper_doi               10.1039/c8dt01831f
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         'C30 H32 N4 O2 P Pd, B F4, 0.5(C H2 Cl2)'
_chemical_formula_sum            'C30.5 H33 B Cl F4 N4 O2 P Pd'
_chemical_formula_weight         747.24
_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'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2018-02-26 deposited with the CCDC.
2018-08-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.90(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
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_cell_length_b                   15.614(3)
_cell_length_c                   23.329(5)
_cell_measurement_reflns_used    7063
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.085
_cell_measurement_theta_min      1.547
_cell_volume                     3200.3(12)
_computing_cell_refinement       'XDS (Kabsch, 2010)'
_computing_data_collection       'Elettra XRD1 Data Collection SW'
_computing_data_reduction        'XDS (Kabsch, 2010)'
_computing_molecular_graphics    'Ortep3 for Windows - Coot'
_computing_publication_material  'enCIFer - publCIF'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type
;
'Huber 4-circles Kappa Goniometer, Pilatus 2M detector'
;
_diffrn_measurement_method       'Rotating crystal'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.700
_diffrn_reflns_av_R_equivalents  0.0304
_diffrn_reflns_av_unetI/netI     0.0221
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
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_diffrn_standards_decay_%        0
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_exptl_absorpt_coefficient_mu    0.731
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
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_exptl_crystal_description       Prism
_exptl_crystal_F_000             1516
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_refine_ls_R_factor_all          0.0287
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0357P)^2^+3.1753P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0706
_refine_ls_wR_factor_ref         0.0714
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8453
_reflns_number_total             8782
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt01831f2.cif
_cod_data_source_block           4a
_cod_depositor_comments
'Adding full bibliography for 7047373--7047374.cif.'
_cod_original_cell_volume        3200.3(11)
_cod_original_formula_sum        'C30.50 H33 B Cl F4 N4 O2 P Pd'
_cod_database_code               7047374
_shelx_shelxl_version_number     2017/1
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