Palladium bis(phosphinite) 'PCP'-pincer complexes and their application as catalysts in the Suzuki reaction
Bedford, Robin B.; Draper, Sylvia M.; Noelle Scully, P.; Welch, Samantha L.; New Journal of Chemistry 24 (2000) 745–; doi:10.1039/b004793g

data_7051350
_publ_section_title
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 Palladium bis(phosphinite) 'PCP'-pincer complexes and their
 application as catalysts in the Suzuki reaction
;
_journal_issue                   10
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              745
_journal_paper_doi               10.1039/b004793g
_journal_volume                  24
_journal_year                    2000
_chemical_formula_sum            'C32 H23 F3 O4 P2 Pd'
_chemical_formula_weight         696.84
_space_group_IT_number           19
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.469(2)
_cell_length_b                   15.8692(9)
_cell_length_c                   17.2811(14)
_cell_measurement_temperature    293(2)
_cell_volume                     2871.0(6)
_computing_cell_refinement       CELDIM
_computing_data_reduction        WINGX
_computing_molecular_graphics    schakal
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SHELXS-97
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.944
_diffrn_measured_fraction_theta_max 0.944
_diffrn_measurement_device_type  CAD4
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0404
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -2
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2729
_diffrn_reflns_theta_full        25.09
_diffrn_reflns_theta_max         25.09
_diffrn_reflns_theta_min         1.74
_exptl_absorpt_coefficient_mu    0.815
_exptl_absorpt_correction_T_max  0.8540
_exptl_absorpt_correction_T_min  0.6862
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.612
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       hexagonal
_exptl_crystal_F_000             1400
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.20
_refine_diff_density_max         2.457
_refine_diff_density_min         -1.693
_refine_diff_density_rms         0.243
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.75(19)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.199
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     344
_refine_ls_number_reflns         2729
_refine_ls_number_restraints     54
_refine_ls_restrained_S_all      1.188
_refine_ls_R_factor_all          0.1203
_refine_ls_R_factor_gt           0.0863
_refine_ls_shift/su_max          0.023
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1463P)^2^+48.8748P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2743
_refine_ls_wR_factor_ref         0.3108
_reflns_number_gt                2189
_reflns_number_total             2729
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b004793g.txt
_cod_data_source_block           test
_cod_depositor_comments
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The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'psi scan' changed to 'psi-scan'
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 
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_cod_database_code               7051350