N-Heterocyclic-Carbene Complexes Readily Prepared from Di-μ-hydroxopalladacycles Catalyze the Suzuki Arylation of 9-Bromophenanthrene
Serrano, J. Luis; Pérez, José; García, Luis; Sánchez, Gregorio; García, Joaquín; Lozano, Pedro; Zende, Vidya; Kapdi, Anant; Organometallics 34 (2015) 522–; doi:10.1021/om501160n

data_4085312
_publ_section_title
;
 N-Heterocyclic-Carbene Complexes Readily Prepared from
 Di-\m-hydroxopalladacycles Catalyze the Suzuki Arylation of
 9-Bromophenanthrene
;
_journal_issue                   2
_journal_name_full               Organometallics
_journal_page_first              522
_journal_paper_doi               10.1021/om501160n
_journal_volume                  34
_journal_year                    2015
_chemical_formula_moiety         'C26 H26 N4 O3 Pd S'
_chemical_formula_sum            'C26 H26 N4 O3 Pd S'
_chemical_formula_weight         580.97
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 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                 90.924(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.4782(6)
_cell_length_b                   11.3904(5)
_cell_length_c                   16.0075(7)
_cell_measurement_temperature    99(2)
_cell_volume                     2457.19(19)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      99(2)
_diffrn_measured_fraction_theta_full 0.000
_diffrn_measured_fraction_theta_max 0.902
_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  0.0377
_diffrn_reflns_av_sigmaI/netI    0.0269
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_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            83918
_diffrn_reflns_theta_full        0.50
_diffrn_reflns_theta_max         34.41
_diffrn_reflns_theta_min         2.19
_exptl_absorpt_coefficient_mu    0.876
_exptl_absorpt_correction_T_max  0.8725
_exptl_absorpt_correction_T_min  0.7915
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.570
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1184
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.093
_refine_diff_density_min         -0.688
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     336
_refine_ls_number_reflns         9328
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0453
_refine_ls_R_factor_gt           0.0317
_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^)+(0.0367P)^2^+2.5620P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0736
_refine_ls_wR_factor_ref         0.0787
_reflns_number_gt                7820
_reflns_number_total             9328
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om501160n_si_002.cif
_cod_data_source_block           IId
_cod_depositor_comments
'Adding full bibliography for 4085310--4085313.cif.'
_cod_original_sg_symbol_H-M      P21/a
_cod_database_code               4085312