{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_2013719
_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 Cl2 (C32 H37 N2 O2 P)]'
_chemical_formula_moiety         'C32 H37 Cl2 N2 O2 P Pd'
_chemical_formula_sum            'C32 H37 Cl2 N2 O2 P Pd'
_chemical_formula_weight         689.91
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.2172(13)
_cell_length_b                   13.3580(18)
_cell_length_c                   22.858(3)
_cell_measurement_reflns_used    982
_cell_measurement_temperature    83(2)
_cell_measurement_theta_max      27.42
_cell_measurement_theta_min      1.76
_cell_volume                     3119.7(7)
_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
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      83(2)
_diffrn_detector_area_resol_mean 66
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker SMART APEX CCD diffractometer'
_diffrn_measurement_method       '\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  0.0408
_diffrn_reflns_av_sigmaI/netI    0.0645
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            20046
_diffrn_reflns_theta_full        27.94
_diffrn_reflns_theta_max         27.94
_diffrn_reflns_theta_min         1.77
_diffrn_standards_decay_%        0.01
_diffrn_standards_interval_time  635
_diffrn_standards_number         129
_exptl_absorpt_coefficient_mu    0.849
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ' '
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.469
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1416
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.757
_refine_diff_density_min         -0.615
_refine_ls_abs_structure_details 'Flack (1983), 3090 Friedel pairs'
_refine_ls_abs_structure_Flack   0.00(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     369
_refine_ls_number_reflns         7214
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0422
_refine_ls_R_factor_gt           0.0360
_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^)+(0.0419P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0723
_refine_ls_wR_factor_ref         0.0913
_reflns_number_gt                6600
_reflns_number_total             7214
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tr1065.cif
_cod_data_source_block           II
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_Hall     'P 2ac 2ab '
_cod_database_code               2013719
_cod_database_fobs_code          2013719