Synthesis, anti-proliferative and apoptosis-inducing studies of palladacycles containing a diphosphine and a Sn,As-based chelate ligand.
Mirzadeh, Nedaossadat; Reddy, T. Srinivasa; Privér, Steven H; Bhargava, Suresh K.; Dalton transactions (Cambridge, England : 2003) 48 (2019) 5183–5192; doi:10.1039/c8dt03875a

data_7049239
_publ_section_title
;
 Synthesis, anti-proliferative and apoptosis-inducing studies of
 palladacycles containing a diphosphine and a Sn,As-based chelate ligand.
;
_journal_issue                   16
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5183
_journal_page_last               5192
_journal_paper_doi               10.1039/c8dt03875a
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         'C44 H35 As Br2 F4 P2 Pd Sn'
_chemical_formula_sum            'C44 H35 As Br2 F4 P2 Pd Sn'
_chemical_formula_weight         1161.49
_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
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-09-16 deposited with the CCDC.    2019-02-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.133(3)
_cell_angle_gamma                90
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_cell_length_c                   19.838(3)
_cell_measurement_reflns_used    9426
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.52
_cell_measurement_theta_min      2.25
_cell_volume                     4231.7(11)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0254
_diffrn_reflns_av_unetI/netI     0.0108
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            98525
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         1.523
_exptl_absorpt_coefficient_mu    3.804
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.594
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.823
_exptl_crystal_description       block
_exptl_crystal_F_000             2256
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Dichloromethane/hexane'
_exptl_crystal_size_max          0.321
_exptl_crystal_size_mid          0.267
_exptl_crystal_size_min          0.086
_refine_diff_density_max         0.545
_refine_diff_density_min         -1.442
_refine_diff_density_rms         0.082
_refine_ls_extinction_coef       0.00014(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     498
_refine_ls_number_reflns         8319
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0206
_refine_ls_R_factor_gt           0.0186
_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^)+(0.0254P)^2^+6.3953P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0510
_refine_ls_wR_factor_ref         0.0522
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7816
_reflns_number_total             8319
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt03875a2.cif
_cod_data_source_block           shelx
_cod_depositor_comments          'Adding full bibliography for 7049239.cif.'
_cod_original_cell_volume        4231.8(11)
_cod_database_code               7049239
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.375
_shelx_estimated_absorpt_t_max   0.736
_shelx_res_checksum              4488