In situ generation of sulfoxides with predetermined chirality via a structural template with a chiral-at-metal ruthenium complex
Zheng-Zheng Li; Su-Yang Yao; Jin-Ji Wu; Bao-Hui Ye; Chem.Commun. 50 (2014) 5644–; doi:10.1039/C4CC01907E

data_7113322
_publ_section_title
;
 In situ generation of sulfoxides with predetermined chirality via a
 structural template with a chiral-at-metal ruthenium complex
;
_journal_name_full               Chem.Commun.
_journal_page_first              5644
_journal_paper_doi               10.1039/C4CC01907E
_journal_volume                  50
_journal_year                    2014
_chemical_absolute_configuration ad
_chemical_formula_sum            'C30 H27 F6 N4 O3.5 P Ru S'
_chemical_formula_weight         777.66
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           92
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4abw 2nw'
_symmetry_space_group_name_H-M   'P 41 21 2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   9.4645(5)
_cell_length_b                   9.4645(5)
_cell_length_c                   68.310(4)
_cell_measurement_reflns_used    4881
_cell_measurement_temperature    163(2)
_cell_measurement_theta_max      62.58
_cell_measurement_theta_min      2.59
_cell_volume                     6119.0(6)
_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      163(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0720
_diffrn_reflns_av_sigmaI/netI    0.0550
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       78
_diffrn_reflns_limit_l_min       -78
_diffrn_reflns_number            16030
_diffrn_reflns_theta_full        62.58
_diffrn_reflns_theta_max         62.58
_diffrn_reflns_theta_min         2.59
_diffrn_standards_decay_%        negligible
_exptl_absorpt_coefficient_mu    5.989
_exptl_absorpt_correction_T_max  0.8896
_exptl_absorpt_correction_T_min  0.2283
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.688
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3136
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.591
_refine_diff_density_min         -0.831
_refine_diff_density_rms         0.123
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.07(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.130
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     420
_refine_ls_number_reflns         4881
_refine_ls_number_restraints     59
_refine_ls_restrained_S_all      1.124
_refine_ls_R_factor_all          0.0910
_refine_ls_R_factor_gt           0.0884
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+79.1633P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1878
_refine_ls_wR_factor_ref         0.1890
_reflns_number_gt                4782
_reflns_number_total             4881
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4cc01907e2.cif
_cod_data_source_block           new
_cod_original_cell_volume        6119.0(5)
_cod_original_sg_symbol_H-M      'P41 21 2'
_cod_original_formula_sum        'C30 H27 F6 N4 O3.50 P Ru S'
_cod_database_code               7113322