A Nonsymmetric Pincer-Type Palladium Catalyst In Suzuki, Sonogashira, and Hiyama Couplings in Neat Water
Inés, Blanca; SanMartin, Raul; Churruca, Fátima; Domínguez, Esther; Urtiaga, Miren Karmele; Arriortua, María Isabel; Organometallics 27 (2008) 2833–; doi:10.1021/om800175a

data_4071452
_publ_section_title
;
 A Nonsymmetric Pincer-Type Palladium Catalyst In Suzuki, Sonogashira, and
 Hiyama Couplings in Neat Water
;
_journal_issue                   12
_journal_name_full               Organometallics
_journal_page_first              2833
_journal_paper_doi               10.1021/om800175a
_journal_volume                  27
_journal_year                    2008
_chemical_formula_sum            'C21 H17 Cl N3 P Pd'
_chemical_formula_weight         484.2
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_date             2008-02-12T16:20:36-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   15.4670(7)
_cell_length_b                   15.8451(7)
_cell_length_c                   15.8451(7)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.8838
_cell_measurement_theta_min      2.856
_cell_volume                     3883.3(3)
_computing_cell_refinement
;
        CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.28cycle4 beta (release 11-11-2005 CrysAlis171 .NET)
        (compiled Nov 11 2005,15:50:43)
;
_computing_data_collection
;
        CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.28cycle4 beta (release 11-11-2005 CrysAlis171 .NET)
        (compiled Nov 11 2005,15:50:43)
;
_computing_data_reduction
;
        CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.28cycle4 beta (release 11-11-2005 CrysAlis171 .NET)
        (compiled Nov 11 2005,15:50:43)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 8.3504
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_orient_matrix_UB_11      -0.0388149315
_diffrn_orient_matrix_UB_12      0.0010793723
_diffrn_orient_matrix_UB_13      -0.0236962927
_diffrn_orient_matrix_UB_21      0.0096031489
_diffrn_orient_matrix_UB_22      -0.0404448831
_diffrn_orient_matrix_UB_23      -0.0166760866
_diffrn_orient_matrix_UB_31      -0.0224544125
_diffrn_orient_matrix_UB_32      -0.0191550917
_diffrn_orient_matrix_UB_33      0.0338115693
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0856
_diffrn_reflns_av_unetI/netI     0.0438
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            22903
_diffrn_reflns_theta_full        23.82
_diffrn_reflns_theta_max         23.82
_diffrn_reflns_theta_min         2.87
_exptl_absorpt_coefficient_mu    1.186
_exptl_absorpt_correction_T_max  0.92922
_exptl_absorpt_correction_T_min  0.81042
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
        CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.28cycle4 beta (release 11-11-2005 CrysAlis171 .NET)
        (compiled Nov 11 2005,15:50:43)
Analytical numeric absorption correction using a multifaceted crystal
        model based on expressions derived by R.C. Clark & J.S. Reid.
;
_exptl_crystal_density_diffrn    1.656
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1936
_exptl_crystal_size_max          0.10456
_exptl_crystal_size_mid          0.066
_exptl_crystal_size_min          0.02451
_refine_diff_density_max         0.443
_refine_diff_density_min         -0.483
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.532
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         2974
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.532
_refine_ls_R_factor_all          0.0988
_refine_ls_R_factor_gt           0.0951
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0206P)^2^+12.3214P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1241
_refine_ls_wR_factor_ref         0.1254
_reflns_number_gt                2901
_reflns_number_total             2974
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om800175a-file002.cif
_cod_data_source_block           r92standcor
_cod_original_sg_symbol_H-M      p_b_c_a
_cod_database_code               4071452