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_7113321
_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            'C60.5 H55 Cl F12 N8 O4.5 P2 Ru2 S2'
_chemical_formula_weight         1557.77
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 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                 113.393(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   37.5718(9)
_cell_length_b                   10.8548(2)
_cell_length_c                   16.9834(4)
_cell_measurement_reflns_used    10100
_cell_measurement_temperature    160(2)
_cell_measurement_theta_max      62.55
_cell_measurement_theta_min      2.56
_cell_volume                     6357.1(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      160(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0644
_diffrn_reflns_av_sigmaI/netI    0.0381
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            54163
_diffrn_reflns_theta_full        62.55
_diffrn_reflns_theta_max         62.55
_diffrn_reflns_theta_min         2.56
_diffrn_standards_decay_%        negligible
_exptl_absorpt_coefficient_mu    6.112
_exptl_absorpt_correction_T_max  0.7497
_exptl_absorpt_correction_T_min  0.1936
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.628
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3140
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.949
_refine_diff_density_min         -0.979
_refine_diff_density_rms         0.082
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.015(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     833
_refine_ls_number_reflns         10100
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0385
_refine_ls_R_factor_gt           0.0379
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0661P)^2^+14.6601P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0995
_refine_ls_wR_factor_ref         0.1005
_reflns_number_gt                9935
_reflns_number_total             10100
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4cc01907e2.cif
_cod_data_source_block           3
_cod_original_cell_volume        6357.1(2)
_cod_original_sg_symbol_H-M      C2
_cod_original_formula_sum        'C60.50 H55 Cl F12 N8 O4.50 P2 Ru2 S2'
_cod_database_code               7113321