Highly Regioselective Addition and Dehydrogenative Cross-Coupling of H-Heteroatoms with Alkynes Using An Unconventional Palladacycle Catalyst
Qing Xu.; Ruwei Shen.; Yutaka Ono.; Ritsuko Nagahata; Shigeru Shimada; Midori Goto; Li-Biao Han; Chem.Commun. 47 (2011) 2333–; doi:10.1039/c0cc03436c

data_7105988
_publ_section_title
;
 Highly Regioselective Addition and Dehydrogenative Cross-Coupling of
 H-Heteroatoms with Alkynes Using An Unconventional Palladacycle Catalyst
;
_journal_name_full               Chem.Commun.
_journal_page_first              2333
_journal_paper_doi               10.1039/c0cc03436c
_journal_volume                  47
_journal_year                    2011
_chemical_formula_moiety         'C30 H36 O3 P4 Pd, C H2 Cl2'
_chemical_formula_sum            'C31 H38 Cl2 O3 P4 Pd'
_chemical_formula_weight         759.79
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 93.2570(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.8490(9)
_cell_length_b                   11.5995(7)
_cell_length_c                   19.2145(12)
_cell_measurement_reflns_used    7716
_cell_measurement_temperature    183(2)
_cell_measurement_theta_max      28.251
_cell_measurement_theta_min      2.436
_cell_volume                     3304.2(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      183(2)
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.918
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating unit'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0194
_diffrn_reflns_av_sigmaI/netI    0.0202
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            20039
_diffrn_reflns_theta_full        26.22
_diffrn_reflns_theta_max         28.25
_diffrn_reflns_theta_min         1.37
_diffrn_standards_decay_%        0.0
_diffrn_standards_interval_time  529
_diffrn_standards_number         566
_exptl_absorpt_coefficient_mu    0.948
_exptl_absorpt_correction_T_max  0.9541
_exptl_absorpt_correction_T_min  0.7640
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.527
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rectangular
_exptl_crystal_F_000             1552
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.330
_refine_diff_density_min         -1.142
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     377
_refine_ls_number_reflns         7503
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0292
_refine_ls_R_factor_gt           0.0266
_refine_ls_shift/su_max          0.037
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0379P)^2^+2.5031P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0690
_refine_ls_wR_factor_ref         0.0707
_reflns_number_gt                6939
_reflns_number_total             7503
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0CC03436C.TXT
_cod_data_source_block           han1d
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7105988