Facial Tridentate Ligands for Stabilizing Palladium(IV) Complexes
Maleckis, Ansis; Sanford, Melanie S.; Organometallics 30 (2011) 6617–; doi:10.1021/om200779j

data_4065415
_publ_section_title
;
 Facial Tridentate Ligands for Stabilizing Palladium(IV) Complexes
;
_journal_issue                   24
_journal_name_full               Organometallics
_journal_page_first              6617
_journal_paper_doi               10.1021/om200779j
_journal_volume                  30
_journal_year                    2011
_chemical_formula_moiety
'C29 H29 F4 N3 O2 Pd S, 0.5(C5 H12 O), (C2 H3 N) '
_chemical_formula_sum            'C33.5 H38 F4 N4 O2.5 Pd S'
_chemical_formula_weight         751.14
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 114.778(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   17.4944(3)
_cell_length_b                   22.1204(4)
_cell_length_c                   18.4391(13)
_cell_measurement_reflns_used    26402
_cell_measurement_temperature    85(2)
_cell_measurement_theta_max      68.20
_cell_measurement_theta_min      9.90
_cell_volume                     6478.7(6)
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r5'
_computing_data_collection
'CrystalClear-SM Expert 2.0 r5 (Rigaku, 2010)'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r5'
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2009)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      85(2)
_diffrn_detector_area_resol_mean 14.629
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Rigaku Saturn70 CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_source         'micro-focus rotating anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0499
_diffrn_reflns_av_sigmaI/netI    0.0260
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            67911
_diffrn_reflns_theta_full        68.23
_diffrn_reflns_theta_max         68.23
_diffrn_reflns_theta_min         3.43
_exptl_absorpt_coefficient_mu    5.760
_exptl_absorpt_correction_T_max  0.712
_exptl_absorpt_correction_T_min  0.544
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.540
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3080
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.075
_refine_diff_density_min         -1.361
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     479
_refine_ls_number_reflns         5932
_refine_ls_number_restraints     75
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0482
_refine_ls_R_factor_gt           0.0470
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0495P)^2^+38.5089P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1170
_refine_ls_wR_factor_ref         0.1181
_reflns_number_gt                5725
_reflns_number_total             5932
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om200779j_si_001.cif
_cod_data_source_block           complex_11
_cod_original_cell_volume        6478.7(5)
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C33.50 H38 F4 N4 O2.50 Pd S'
_cod_database_code               4065415