(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_2003587
_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         'C26 H31 N2 O2 Pd 1+, F6 P 1-'
_chemical_formula_sum            'C26 H31 F6 N2 O2 P Pd'
_chemical_formula_weight         654.91
_chemical_melting_point          451.15
_chemical_name_systematic
;
(-)-{2,2-Bis-[(r)-4'-(benzyl)-oxazolin-2'-yl]propan}-\p-allyl-palladium(II)-
hexa-fluorophosphat
;
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_cell_angle_alpha                112.988(57)
_cell_angle_beta                 113.552(22)
_cell_angle_gamma                93.402(51)
_cell_formula_units_Z            1
_cell_length_a                   9.1706(41)
_cell_length_b                   9.3871(73)
_cell_length_c                   9.5577(27)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    250
_cell_measurement_theta_max      28
_cell_measurement_theta_min      2
_cell_volume                     671.3(8)
_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'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents
;0.0
(six independent reflections have been rejected by the data reduction
process)
;
_diffrn_reflns_av_sigmaI/netI    .0105
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3424
_diffrn_reflns_theta_max         28
_diffrn_reflns_theta_min         2
_diffrn_standards_decay_%        0.4
_diffrn_standards_interval_time  60
_diffrn_standards_number         4
_exptl_absorpt_coefficient_mu    0.8063
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.93
_exptl_absorpt_correction_type   'DIFABS (Walker & Stuart, 1983)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.620
_exptl_crystal_density_meas      1.62
_exptl_crystal_description       prism
_exptl_crystal_F_000             332
_exptl_crystal_size_max          .4
_exptl_crystal_size_mid          .2
_exptl_crystal_size_min          .2
_refine_diff_density_max         .68
_refine_diff_density_min         -.45
_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   -0.003(30)
_refine_ls_extinction_coef       30(3)
_refine_ls_extinction_method     'Larson (1970)'
_refine_ls_goodness_of_fit_obs   1.0996
_refine_ls_hydrogen_treatment
;Only coordinates of allyl H atoms refined, remaining H-atom parameters
not refined
;
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     385
_refine_ls_number_reflns         3418
_refine_ls_number_restraints     16
_refine_ls_R_factor_obs          .0176
_refine_ls_shift/esd_max         0.04
_refine_ls_shift/esd_mean        0.0449
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme
'Chebychev weighting (Carruthers & Watkin, 1979)'
_refine_ls_wR_factor_obs         .0206
_reflns_limit_h_max              12
_reflns_limit_h_min              -12
_reflns_limit_k_max              12
_reflns_limit_k_min              -12
_reflns_limit_l_max              12
_reflns_limit_l_min              0
_reflns_number_observed          3418
_reflns_number_total             3418
_reflns_observed_criterion       'F > 3.0\s(F)'
_cod_data_source_file            na1124.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '178_C' was changed to '451.15' - 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        671.3(8)
_cod_database_code               2003587