Coordination Chemistry of the Soft Chiral Lewis Acid [Cp*Ir(TsDPEN)]+
Christopher S. Letko; Zachariah M. Heiden; Thomas B. Rauchfuss; Scott R. Wilson; Inorganic Chemistry 50 (2011) 5558–5566; doi:10.1021/ic200160q

data_4325393
_publ_contact_author
; 
Zachariah M. Heiden
University of Illinois 
School of Chemical Sciences, Box 80-6 
600 South Mathews Avenue 
Urbana, Illinois  61801 
USA 

Thomas B. Rauchfuss 
University of Illinois 
School of Chemical Sciences 
600 South Mathews Avenue 
Urbana, Illinois  61801 
USA 
 
Scott R. Wilson 
University of Illinois 
School of Chemical Sciences, Box 59-1 
505 South Mathews Avenue 
Urbana, Illinois  61801 
USA 
;
_publ_contact_author_email       srwilson@uiuc.edu
_publ_contact_author_fax         '1  217 244 8068'
_publ_contact_author_phone       '1  217 244 1708'
_publ_section_title
;
 Coordination Chemistry of the Soft Chiral Lewis Acid [Cp*Ir(TsDPEN)]+
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5558
_journal_page_last               5566
_journal_paper_doi               10.1021/ic200160q
_journal_volume                  50
_journal_year                    2011
_chemical_formula_moiety         'C36 H40 Ir n3 O3 S'
_chemical_formula_sum            'C36 H40 Ir O3 S n3'
_chemical_formula_weight         786.97
_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                 107.9100(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.3407(2)
_cell_length_b                   18.3052(3)
_cell_length_c                   15.0539(3)
_cell_measurement_reflns_used    6983
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      25.29
_cell_measurement_theta_min      2.23
_cell_volume                     3235.87(10)
_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  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0595
_diffrn_reflns_av_sigmaI/netI    0.0504
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            33185
_diffrn_reflns_theta_full        26.99
_diffrn_reflns_theta_max         26.99
_diffrn_reflns_theta_min         1.73
_exptl_absorpt_coefficient_mu    4.231
_exptl_absorpt_correction_T_max  0.9202
_exptl_absorpt_correction_T_min  0.4703
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'SHELXTL/XPREP (Bruker, 2001)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.615
_exptl_crystal_description       platy
_exptl_crystal_F_000             1576
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.788
_refine_diff_density_min         -0.613
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     409
_refine_ls_number_reflns         7051
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.0473
_refine_ls_R_factor_gt           0.0283
_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^)+(0.0228P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0537
_refine_ls_wR_factor_ref         0.0592
_reflns_number_gt                5426
_reflns_number_total             7051
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic200160q_si_002_4.cif
_cod_data_source_block           ga56pas
_cod_original_sg_symbol_Hall     '-P 2ybc '
_cod_original_sg_symbol_H-M      'P 1 21/c 1 '
_cod_original_formula_sum        'C36 H40 Ir n3 O3 S'
_cod_database_code               4325393