Ru(ii)-Pheox-catalyzed Si-H insertion reaction: construction of enantioenriched carbon and silicon centers.
Nakagawa, Yoko; Chanthamath, Soda; Fujisawa, Ikuhide; Shibatomi, Kazutaka; Iwasa, Seiji; Chemical communications (Cambridge, England) 53 (2017) 3753–3756; doi:10.1039/c7cc01070b

data_7119782
_publ_section_title
;
 Ru(ii)-Pheox-catalyzed Si-H insertion reaction: construction of
 enantioenriched carbon and silicon centers.
;
_journal_issue                   26
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              3753
_journal_page_last               3756
_journal_paper_doi               10.1039/c7cc01070b
_journal_volume                  53
_journal_year                    2017
_chemical_absolute_configuration ad
_chemical_formula_sum            'C42 H34 O2 Si'
_chemical_formula_weight         598.78
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      1
_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
_audit_update_record
;
2016-11-30 deposited with the CCDC.
2017-03-08 downloaded from the CCDC.
;
_cell_angle_alpha                94.2055(15)
_cell_angle_beta                 104.2240(14)
_cell_angle_gamma                112.0732(14)
_cell_formula_units_Z            2
_cell_length_a                   10.9103(2)
_cell_length_b                   12.8039(3)
_cell_length_c                   12.8160(3)
_cell_measurement_reflns_used    16499
_cell_measurement_temperature    150.15
_cell_measurement_theta_max      71.8
_cell_measurement_theta_min      3.6
_cell_volume                     1580.65(6)
_computing_cell_refinement       'RAPID AUTO (Rigaku Co.)'
_computing_data_collection       'RAPID AUTO (Rigaku Co.)'
_computing_data_reduction        'RAPID AUTO (Rigaku Co.)'
_computing_molecular_graphics    'Yadokari-XG 2009 (Wakita Nemoto et al., 2009)'
_computing_publication_material  'Ortep-3 ver.2 (L.J. Farrugia, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR2004
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_device_type  'RAPID (RIGAKU)'
_diffrn_measurement_method       IP
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.0254
_diffrn_reflns_av_sigmaI/netI    0.0318
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            27464
_diffrn_reflns_theta_full        71.78
_diffrn_reflns_theta_max         71.78
_diffrn_reflns_theta_min         3.62
_diffrn_source                   'rotating-anode X-ray tube'
_exptl_absorpt_coefficient_mu    0.933
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.77
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'numerical (RAPID AUTO)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.258
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             632
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.309
_refine_diff_density_min         -0.282
_refine_diff_density_rms         0.044
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.01(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     813
_refine_ls_number_reflns         10310
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0439
_refine_ls_R_factor_gt           0.0373
_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/[\s^2^(Fo^2^)+(0.0556P)^2^+0.3213P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0927
_refine_ls_wR_factor_ref         0.1058
_reflns_number_gt                9186
_reflns_number_total             10310
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7cc01070b2.cif
_cod_data_source_block           iwasa61d
_cod_depositor_comments
'Adding full bibliography for 7119782--7119783.cif.'
_cod_database_code               7119782