Synthesis, characterization, and catalytic activity of N-heterocyclic carbene (NHC) palladacycle complexes.
Viciu, Mihai S.; Kelly, 3rd, Roy A; Stevens, Edwin D.; Naud, Frédéric; Studer, Martin; Nolan, Steven P.; Organic letters 5 (2003) 1479–1482; doi:10.1021/ol034264c

data_1507288
_publ_section_title
;
 Synthesis, characterization, and catalytic activity of N-heterocyclic
 carbene (NHC) palladacycle complexes.
;
_journal_issue                   9
_journal_name_full               'Organic letters'
_journal_page_first              1479
_journal_page_last               1482
_journal_paper_doi               10.1021/ol034264c
_journal_volume                  5
_journal_year                    2003
_chemical_formula_sum            'C35 H38 Cl N3 Pd'
_chemical_formula_weight         642.53
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 106.186(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   36.834(10)
_cell_length_b                   12.576(3)
_cell_length_c                   14.084(4)
_cell_measurement_temperature    150(2)
_cell_volume                     6265(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.795
_diffrn_measured_fraction_theta_max 0.795
_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  0.1431
_diffrn_reflns_av_sigmaI/netI    0.1011
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            11456
_diffrn_reflns_theta_full        23.47
_diffrn_reflns_theta_max         23.47
_diffrn_reflns_theta_min         3.46
_exptl_absorpt_coefficient_mu    0.705
_exptl_crystal_density_diffrn    1.362
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2656
_refine_diff_density_max         3.594
_refine_diff_density_min         -2.364
_refine_diff_density_rms         0.246
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.248
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     373
_refine_ls_number_reflns         3665
_refine_ls_number_restraints     620
_refine_ls_restrained_S_all      1.154
_refine_ls_R_factor_all          0.1041
_refine_ls_R_factor_gt           0.0869
_refine_ls_shift/su_max          0.388
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0764P)^2^+998.6046P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1846
_refine_ls_wR_factor_ref         0.1918
_reflns_number_gt                2893
_reflns_number_total             3665
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol034264csi20030214_080420.cif
_cod_data_source_block           nol102m
_cod_database_code               1507288