Extending the Range of Neutral N-Donor Ligands Available for Metal Catalysts: N-[1-Alkylpyridin-4(1H)-ylidene]amides in Palladium-Catalyzed Cross-Coupling Reactions
Peter D. W. Boyd; L. James Wright; M. Naveed Zafar; Inorganic Chemistry 50 (2011) 10522–10524; doi:10.1021/ic201527s

data_4326699
_publ_section_title
;
 Extending the Range of Neutral N-Donor Ligands Available for Metal
 Catalysts: N-[1-Alkylpyridin-4(1H)-ylidene]amides in Palladium-Catalyzed
 Cross-Coupling Reactions
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10522
_journal_page_last               10524
_journal_paper_doi               10.1021/ic201527s
_journal_volume                  50
_journal_year                    2011
_chemical_formula_sum            'C18 H15 Cl2 N3 O Pd'
_chemical_formula_weight         466.63
_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                94.1150(10)
_cell_angle_beta                 95.2180(10)
_cell_angle_gamma                98.9560(10)
_cell_formula_units_Z            2
_cell_length_a                   9.45760(10)
_cell_length_b                   9.77500(10)
_cell_length_c                   9.89020(10)
_cell_measurement_reflns_used    9901
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      27.91
_cell_measurement_theta_min      2.08
_cell_volume                     896.002(16)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      93(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Siemens SMART APEX2 CCD'
_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  0.0301
_diffrn_reflns_av_sigmaI/netI    0.0233
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            21682
_diffrn_reflns_theta_full        27.91
_diffrn_reflns_theta_max         27.91
_diffrn_reflns_theta_min         2.08
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.345
_exptl_absorpt_correction_T_max  0.806
_exptl_absorpt_correction_T_min  0.659
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.730
_exptl_crystal_description       block
_exptl_crystal_F_000             464
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.436
_refine_diff_density_min         -0.480
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         4267
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0225
_refine_ls_R_factor_gt           0.0197
_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^)+(0.0171P)^2^+0.7138P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0465
_refine_ls_wR_factor_ref         0.0479
_reflns_number_gt                3959
_reflns_number_total             4267
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic201527s_si_002_1.cif
_cod_data_source_block           shelxl
_cod_database_code               4326699