A new precatalyst for the Suzuki reaction—a pyridyl-bridged dinuclear palladium complex as a source of mono-ligated palladium(0)
Andrew Beeby; Sylvia Bettington; Ian J. S. Fairlamb; Andrés E. Goeta; Anant R. Kapdi; Elina H. Niemelä; Amber L. Thompson; New J. Chem. 28 (2004) 600–605; doi:10.1039/b401077a

data_7050308
_publ_section_title
;
 A new precatalyst for the Suzuki reaction---a pyridyl-bridged
 dinuclear palladium complex as a source of mono-ligated palladium(0)
;
_journal_issue                   5
_journal_name_full               'New J. Chem.'
_journal_page_first              600
_journal_page_last               605
_journal_paper_doi               10.1039/b401077a
_journal_volume                  28
_journal_year                    2004
_chemical_formula_moiety         'C5.5 H3.5 N0.5 F, C46 H38 Br2 N2 P2 Pd2'
_chemical_formula_sum            'C51.5 H41.5 Br2 F N2.5 P2 Pd2'
_chemical_formula_weight         1148.93
_chemical_melting_point          ?
_chemical_name_common            '[Br(PPh3)(Py)Pd]2'
_chemical_name_systematic
; 
Bromo(triphenylposphine)(2-pyridine)Paladium dimer 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                81.5170(10)
_cell_angle_beta                 78.849(2)
_cell_angle_gamma                70.8180(10)
_cell_formula_units_Z            2
_cell_length_a                   10.4525(4)
_cell_length_b                   13.0911(5)
_cell_length_c                   17.7535(6)
_cell_measurement_reflns_used    5088
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      57.965
_cell_measurement_theta_min      4.696
_cell_volume                     2241.84(14)
_computing_cell_refinement       'SMART-NT V5.0 (Bruker, 1998)'
_computing_data_collection       'SMART-NT V5.0 (Bruker, 1998)'
_computing_data_reduction        'SMART-NT V5.0 (Bruker, 1998)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Bruker SMART CCD 1K area detector'
_diffrn_measurement_method       \w-scans
_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  0.0418
_diffrn_reflns_av_sigmaI/netI    0.0543
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            27278
_diffrn_reflns_theta_full        29.10
_diffrn_reflns_theta_max         29.10
_diffrn_reflns_theta_min         1.65
_exptl_absorpt_coefficient_mu    2.699
_exptl_absorpt_correction_T_max  0.8997
_exptl_absorpt_correction_T_min  0.4115
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'XPREP (SHELXTL,1997)'
_exptl_crystal_colour            'clear pale brown'
_exptl_crystal_density_diffrn    1.702
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       plate
_exptl_crystal_F_000             1138
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.057
_refine_diff_density_min         -1.705
_refine_diff_density_rms         0.124
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     561
_refine_ls_number_reflns         11754
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0680
_refine_ls_R_factor_gt           0.0431
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0359P)^2^+4.6626P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0898
_refine_ls_wR_factor_ref         0.1002
_reflns_number_gt                8778
_reflns_number_total             11754
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b401077a.txt
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/adriana/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 1555 2011-01-17 13:19:09Z saulius 

The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1569 2011-02-09 13:29:24Z adriana 
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C51.50 H41.50 Br2 F N2.50 P2 Pd2'
_cod_database_code               7050308