Palladium Complexes with a New Hemilabile Bis(oxazoline)phenylphosphonite Ligand. Characterization of an Unprecedented Chloro Palladium(II)−(η1-Allyl) Complex‖
Braunstein, Pierre; Naud, Frédéric; Dedieu, Alain; Rohmer, Marie-Madeleine; DeCian, André; Rettig, Steven J.; Organometallics 20 (2001) 2966–; doi:10.1021/om010165w

data_4077311
_publ_section_title
;
 Palladium Complexes with a New Hemilabile Bis(oxazoline)phenylphosphonite
 Ligand. Characterization of an Unprecedented Chloro
 Palladium(II)&#x2212;(\h1-Allyl) Complex&#x2016;
;
_journal_issue                   14
_journal_name_full               Organometallics
_journal_page_first              2966
_journal_paper_doi               10.1021/om010165w
_journal_volume                  20
_journal_year                    2001
_chemical_formula_sum            'C26.67 H40.33 B2 F8 N3.33 O4.5 P Pd'
_chemical_formula_weight         790.64
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_date             1998-03-27
_audit_creation_method           'by teXsan v1.8'
_audit_update_record
;
?
;
_cell_angle_alpha                90
_cell_angle_beta                 91.9285(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.7713(8)
_cell_length_b                   18.049(3)
_cell_length_c                   17.5134(6)
_cell_measurement_reflns_used    16739
_cell_measurement_temperature    180.2
_cell_measurement_theta_max      30.1
_cell_measurement_theta_min      2.0
_cell_volume                     3402.9(6)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        'teXsan (MSC, 1992-1997)'
_computing_publication_material  'teXsan (MSC, 1992-1997)'
_computing_structure_refinement  'teXsan (MSC, 1992-1997)'
_computing_structure_solution
;
'DIRDIF92 PATTY (Beurskens, 1992)
;
_diffrn_ambient_temperature      180.2
_diffrn_measurement_device_type  'Quantum CCD'
_diffrn_measurement_method       'area detector'
_diffrn_orient_matrix_UB_11      0.00000
_diffrn_orient_matrix_UB_12      0.00000
_diffrn_orient_matrix_UB_13      0.00000
_diffrn_orient_matrix_UB_21      0.00000
_diffrn_orient_matrix_UB_22      0.00000
_diffrn_orient_matrix_UB_23      0.00000
_diffrn_orient_matrix_UB_31      0.00000
_diffrn_orient_matrix_UB_32      0.00000
_diffrn_orient_matrix_UB_33      0.00000
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.05414
_diffrn_reflns_av_sigmaI/netI    0.130
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            31430
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         30.08
_diffrn_reflns_theta_min         2.20
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.675
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.729
_exptl_absorpt_correction_type   analytical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.543
_exptl_crystal_density_meas      ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1610.72
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.91
_refine_diff_density_min         -1.48
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.032
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     424
_refine_ls_number_reflns         8828
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0940
_refine_ls_R_factor_gt           0.0940
_refine_ls_shift/su_max          0.0100
_refine_ls_shift/su_mean         0.0010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo)]'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0777
_refine_ls_wR_factor_ref         0.0777
_reflns_number_gt                8828
_reflns_number_total             8828
_reflns_threshold_expression     I>0.00\s(I)
_cod_data_source_file            om010165w.cif
_cod_data_source_block           mf370/FN98-58
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        3402.9(5)
_cod_original_sg_symbol_H-M      'P 21/c     '
_cod_original_formula_sum        'C26.67 H40.33 B2 F8 N3.33 O4.50 P Pd '
_cod_database_code               4077311