Pentafluorophenyl imidato palladium(II) complexes: catalysts for Suzuki cross-coupling reactions.
Ruiz, José; Vicente, Consuelo; Cutillas, Natalia; Pérez, José; Dalton transactions (Cambridge, England : 2003)  (2005) 1999–2006; doi:10.1039/b503101j

data_7008460
_publ_section_title
;
 Pentafluorophenyl imidato palladium(II) complexes: catalysts for
 Suzuki cross-coupling reactions.
;
_journal_issue                   11
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1999
_journal_page_last               2006
_journal_paper_doi               10.1039/b503101j
_journal_year                    2005
_chemical_formula_sum            'C35 H57 F5 N4 O6 Pd'
_chemical_formula_weight         831.25
_chemical_name_systematic
;
?
;
_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                82.1130(10)
_cell_angle_beta                 80.4260(10)
_cell_angle_gamma                69.3144(8)
_cell_formula_units_Z            2
_cell_length_a                   10.1604(5)
_cell_length_b                   10.3459(5)
_cell_length_c                   20.5010(10)
_cell_measurement_temperature    100(2)
_cell_volume                     1980.82(17)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.000
_diffrn_measured_fraction_theta_max 0.913
_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  0.0412
_diffrn_reflns_av_sigmaI/netI    0.0588
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            23353
_diffrn_reflns_theta_full        0.50
_diffrn_reflns_theta_max         28.22
_diffrn_reflns_theta_min         2.02
_exptl_absorpt_coefficient_mu    0.538
_exptl_absorpt_correction_T_max  0.9582
_exptl_absorpt_correction_T_min  0.8772
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.394
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       lath
_exptl_crystal_F_000             868
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.712
_refine_diff_density_min         -1.130
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.861
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     476
_refine_ls_number_reflns         8933
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.861
_refine_ls_R_factor_all          0.0565
_refine_ls_R_factor_gt           0.0488
_refine_ls_shift/su_max          0.260
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0609P)^2^+8.0273P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1170
_refine_ls_wR_factor_ref         0.1238
_reflns_number_gt                8109
_reflns_number_total             8933
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b503101j.txt
_cod_data_source_block           complex_11
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 
;
_cod_original_cell_volume        1980.81(17)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7008460