(Allyl)palladium(II) Complexes with Chiral Ligands. I. (Allyl)palladium(II) Complexes with Methylenebis(oxazoline) Ligands
Zehnder, M.; Neuburger, M.; von Matt, P.; Pfaltz, A.; Acta Crystallographica Section C 51 (1995) 1109–1112; doi:10.1107/S0108270194013119

data_2003588
_publ_section_title
;
 (Allyl)palladium(II) Complexes with Chiral Ligands. I.
 (Allyl)palladium(II) Complexes with Methylenebis(oxazoline) Ligands
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1109
_journal_page_last               1112
_journal_paper_doi               10.1107/S0108270194013119
_journal_volume                  51
_journal_year                    1995
_chemical_compound_source        synthetic
_chemical_formula_moiety         'C38 H39 N2 O2 Pd ^+^, F6 P ^-^'
_chemical_formula_sum            'C38 H39 F6 N2 O2 P Pd'
_chemical_formula_weight         807.102
_chemical_melting_point          506.15
_chemical_name_systematic
;
(-)-{2,2-Bis-[(r)-4'-(benzyl)-oxazolin-2'-yl]propan}-{\p-1,3-diphenylallyl}-
palladium(II)-hexafluorophosphat
;
_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'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.6087(25)
_cell_length_b                   15.2262(192)
_cell_length_c                   18.5205(70)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    250
_cell_measurement_theta_max      28
_cell_measurement_theta_min      2
_cell_volume                     3556(5)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'CRYSTALS (Watkin, 1990)'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      250
_diffrn_measurement_device
;
Four Circle CAD-4 (Enraf-Nonius) diffractometer equipped with
Oxford Cryostream Cooling Device
;
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
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_diffrn_reflns_limit_h_min       0
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_diffrn_reflns_limit_k_min       0
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_diffrn_reflns_limit_l_min       0
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_diffrn_standards_interval_time  60
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_exptl_absorpt_coefficient_mu    0.6239
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.98
_exptl_absorpt_correction_type   sphere
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.508
_exptl_crystal_density_meas      1.51
_exptl_crystal_description       prism
_exptl_crystal_F_000             1648
_exptl_crystal_size_max          .4
_exptl_crystal_size_mid          .3
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_refine_diff_density_max         .64
_refine_diff_density_min         -.46
_refine_ls_abs_structure_details
;
The absolute configuration was known by the chosen educts.
Additionally it has been determined refining the enantiopole-
parameter.
;
_refine_ls_abs_structure_Flack   -0.006
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_refine_ls_shift/esd_max         0.17
_refine_ls_shift/esd_mean        0.175
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme
'Chebychev weighting (Carruthers & Watkin, 1979)'
_refine_ls_wR_factor_obs         .0183
_reflns_limit_h_max              16
_reflns_limit_h_min              0
_reflns_limit_k_max              20
_reflns_limit_k_min              0
_reflns_limit_l_max              24
_reflns_limit_l_min              0
_reflns_number_observed          4183
_reflns_number_total             4683
_reflns_observed_criterion       F>3.0\s(F)
_cod_data_source_file            na1124.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '233 C' was changed to '506.15' - it
was converted from degrees Celsius(C) to Kelvins(K).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        3555.61(4.76)
_cod_database_code               2003588