Chemoselective methoxycarbonylation of terminal alkynes catalyzed by Pd(II)-TROPP complexes.
Bettucci, Lorenzo; Bianchini, Claudio; Oberhauser, Werner; Vogt, Matthias; Grützmacher, Hansjörg; Dalton transactions (Cambridge, England : 2003) 39 (2010) 6509–6517; doi:10.1039/c002976a

data_7025720
_publ_section_title
;
 Chemoselective methoxycarbonylation of terminal alkynes catalyzed by
 Pd(II)-TROPP complexes.
;
_journal_issue                   28
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6509
_journal_page_last               6517
_journal_paper_doi               10.1039/c002976a
_journal_volume                  39
_journal_year                    2010
_chemical_formula_moiety         'C27 H21 Cl2 P Pd, 0.5(C2 H4 Cl2)'
_chemical_formula_sum            'C28 H23 Cl3 P Pd'
_chemical_formula_weight         603.18
_chemical_name_common            (PdCl2(Tropp))
_chemical_name_systematic        '[PdCl2(Tropp)]'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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_date             2009-03-03T11:56:17-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 95.573(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.6468(6)
_cell_length_b                   14.0728(8)
_cell_length_c                   20.6612(12)
_cell_measurement_temperature    170(2)
_cell_volume                     2502.3(3)
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR-97 (J. Appl. Cryst.1999, 32, 115)'
_diffrn_ambient_temperature      170(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.89
_diffrn_measurement_device_type  'Xcalibur 3, Oxford diffraction'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0
_diffrn_reflns_av_unetI/netI     0.1382
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6900
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         30.67
_diffrn_reflns_theta_min         3.81
_exptl_absorpt_coefficient_mu    1.141
_exptl_absorpt_correction_T_max  0.892
_exptl_absorpt_correction_T_min  0.796
_exptl_absorpt_correction_type   'empirical, SADABS'
_exptl_crystal_density_diffrn    1.601
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1212
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.257
_refine_diff_density_min         -0.934
_refine_diff_density_rms         0.132
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.923
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         6900
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.923
_refine_ls_R_factor_all          0.1153
_refine_ls_R_factor_gt           0.0572
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0371P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0919
_refine_ls_wR_factor_ref         0.1008
_reflns_number_gt                3929
_reflns_number_total             6900
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c002976a.txt
_cod_data_source_block           tropos6-170k
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7025720