{Bis[(<i>S</i>)-2-(4-<i>tert</i>-butyl-4,5-dihydrooxazol-2-yl)phenyl]phenylphoshine-κ^2^<i>N</i>,<i>P</i>}(1,3-dimethyl-π-allyl-κ^3^<i>C</i>)palladium(II) hexafluorophosphate and (<i>S</i>)~P~-{bis[(<i>S</i>)-2-(4-<i>tert</i>-butyl-4,5-dihydrooxazol-2-yl)phenyl]phenylphosphine-κ^2^<i>N</i>,<i>P</i>}dichloropalladium(II)
Masui, Dai; Ohnuki, Masatoshi; Yamaguchi, Motowo; Yamagishi, Takamichi; Acta Crystallographica Section C 59 (2003) m487–m490; doi:10.1107/S010827010302170X

data_2013718
_publ_section_title
;{Bis[(<i>S</i>)-2-(4-<i>tert</i>-butyl-4,5-dihydrooxazol-2-yl)phenyl]phenylphoshine-\k^2^<i>N</i>,<i>P</i>}(1,3-dimethyl-\p-allyl-\k^3^<i>C</i>)palladium(II)
 hexafluorophosphate and
 (<i>S</i>)~P~-{bis[(<i>S</i>)-2-(4-<i>tert</i>-butyl-4,5-dihydrooxazol-2-yl)phenyl]phenylphosphine-\k^2^<i>N</i>,<i>P</i>}dichloropalladium(II)
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m487
_journal_page_last               m490
_journal_paper_doi               10.1107/S010827010302170X
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          '[Pd (C32 H37 N2 O2 P) (C5 H9)] P F6'
_chemical_formula_moiety         'C37 H46 N2 O2 P Pd 1+, P F6 1-'
_chemical_formula_sum            'C37 H46 F6 N2 O2 P2 Pd'
_chemical_formula_weight         833.10
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 96.345(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.3152(13)
_cell_length_b                   13.5764(17)
_cell_length_c                   13.8415(18)
_cell_measurement_reflns_used    972
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.75
_cell_measurement_theta_min      1.99
_cell_volume                     1926.5(4)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material
'SHELXTL (Bruker, 1997) and PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 66
_diffrn_measured_fraction_theta_full 0.961
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device_type  'Bruker SMART APEX CCD diffractometer'
_diffrn_measurement_method       '\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  0.0137
_diffrn_reflns_av_sigmaI/netI    0.0272
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            12103
_diffrn_reflns_theta_full        27.75
_diffrn_reflns_theta_max         27.75
_diffrn_reflns_theta_min         1.99
_diffrn_standards_decay_%        -0.12
_diffrn_standards_interval_time  63
_diffrn_standards_number         291
_exptl_absorpt_coefficient_mu    0.628
_exptl_absorpt_correction_T_max  0.633490
_exptl_absorpt_correction_T_min  0.536008
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.436
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             856
_exptl_crystal_size_max          0.8
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.4
_refine_diff_density_max         0.575
_refine_diff_density_min         -0.275
_refine_ls_abs_structure_details 'Flack (1983), 3757 Friedel pairs'
_refine_ls_abs_structure_Flack   0.001(17)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     459
_refine_ls_number_reflns         8317
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.0316
_refine_ls_R_factor_gt           0.0296
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0492P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0735
_refine_ls_wR_factor_ref         0.0743
_reflns_number_gt                7836
_reflns_number_total             8317
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tr1065.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2013718
_cod_database_fobs_code          2013718