Palladium Complexes with Triazolyldiylidene. Structural Features and Catalytic Applications
Zanardi, Alessandro; Mata, José A.; Peris, Eduardo; Organometallics 28 (2009) 1480–; doi:10.1021/om8010504

data_4068716
_publ_section_title
;
 Palladium Complexes with Triazolyldiylidene. Structural Features and
 Catalytic Applications
;
_journal_issue                   5
_journal_name_full               Organometallics
_journal_page_first              1480
_journal_paper_doi               10.1021/om8010504
_journal_volume                  28
_journal_year                    2009
_chemical_formula_moiety         'C25 H35 N3 O8 Pd3, 2('C3 H6 O), O'
_chemical_formula_sum            'C31 H47 N3 O11 Pd3'
_chemical_formula_weight         956.92
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_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                 104.379(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.854(2)
_cell_length_b                   13.0012(18)
_cell_length_c                   20.665(3)
_cell_measurement_temperature    293(2)
_cell_volume                     3865.8(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0841
_diffrn_reflns_av_sigmaI/netI    0.1117
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            25444
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.52
_exptl_absorpt_coefficient_mu    1.436
_exptl_absorpt_correction_T_max  0.9061
_exptl_absorpt_correction_T_min  0.8465
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.644
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1920
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.07
_refine_diff_density_max         2.029
_refine_diff_density_min         -1.903
_refine_diff_density_rms         0.212
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     442
_refine_ls_number_reflns         8868
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.1390
_refine_ls_R_factor_gt           0.0804
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1046P)^2^+21.7706P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2047
_refine_ls_wR_factor_ref         0.2394
_reflns_number_gt                5241
_reflns_number_total             8868
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om8010504_si_001.cif
_cod_data_source_block           str953m
_cod_original_cell_volume        3865.9(9)
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               4068716