Nickel-catalysed Cross-coupling Reaction of Aryl(triorgano)silanes with Aryl Chlorides and Tosylates
Shi Tang; Masahide Takeda; Yoshiaki Nakao; Tamejiro Hiyama; Chem.Commun. 47 (2011) 307–; doi:10.1039/c0cc02173c

data_7105770
_publ_section_title
;
 Nickel-catalysed Cross-coupling Reaction of Aryl(triorgano)silanes with
 Aryl Chlorides and Tosylates
;
_journal_name_full               Chem.Commun.
_journal_page_first              307
_journal_paper_doi               10.1039/c0cc02173c
_journal_volume                  47
_journal_year                    2011
_chemical_formula_sum            'C22 H26 N2 O6 Si'
_chemical_formula_weight         442.54
_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                86.269(10)
_cell_angle_beta                 88.770(11)
_cell_angle_gamma                83.748(12)
_cell_formula_units_Z            2
_cell_length_a                   7.895(5)
_cell_length_b                   9.843(6)
_cell_length_c                   14.780(9)
_cell_measurement_reflns_used    2742
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      26.13
_cell_measurement_theta_min      2.43
_cell_volume                     1139.2(12)
_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      300(2)
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK(J\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0229
_diffrn_reflns_av_sigmaI/netI    0.0376
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            6185
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.38
_exptl_absorpt_coefficient_mu    0.143
_exptl_absorpt_correction_T_max  0.9584
_exptl_absorpt_correction_T_min  0.9320
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.290
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             468
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.316
_refine_diff_density_min         -0.257
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     282
_refine_ls_number_reflns         4158
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0578
_refine_ls_R_factor_gt           0.0480
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[(J\s^2^(Fo^2^)+(0.0741P)^2^+0.1297P] where P=(Fo^2^ +2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1249
_refine_ls_wR_factor_ref         0.1311
_reflns_number_gt                3438
_reflns_number_total             4158
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0CC02173C.TXT
_cod_data_source_block           1'a_dinitrobenzoate
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        1139.1(12)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7105770