Highly Diastereoselective Oxidative Addition of Methyl Iodide to a Chiral Square-Planar Complex
Janka, Mesfin; Atesin, Abdurrahman Ç.; Fox, Daniel J.; Flaschenriem, Christine; Brennessel, William W.; Eisenberg, Richard; Inorganic Chemistry 45 (2006) 6559–6561; doi:10.1021/ic052027v

data_4332017
_publ_section_title
;
 Highly Diastereoselective Oxidative Addition of Methyl Iodide to a Chiral
 Square-Planar Complex
;
_journal_issue                   17
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6559
_journal_page_last               6561
_journal_paper_doi               10.1021/ic052027v
_journal_volume                  45
_journal_year                    2006
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C28 H44 Ir O2 P2, F6 Sb'
_chemical_formula_sum            'C28 H44 F6 Ir O2 P2 Sb'
_chemical_formula_weight         902.52
_chemical_name_common            eisaa02
_chemical_name_systematic
;

 ?

;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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            4
_cell_length_a                   8.7159(18)
_cell_length_b                   11.833(2)
_cell_length_c                   31.627(7)
_cell_measurement_reflns_used    3792
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      30.83
_cell_measurement_theta_min      2.59
_cell_volume                     3261.9(11)
_computing_cell_refinement       'SAINT, Bruker'
_computing_data_collection       'APEX2, Bruker'
_computing_data_reduction        'SAINT, Bruker'
_computing_molecular_graphics    'SHELXTL, Bruker'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97, CNR-IC'
_diffrn_ambient_temperature      100.0(1)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD Platform'
_diffrn_measurement_method       'area detector, \w scans per \f'
_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  0.0552
_diffrn_reflns_av_sigmaI/netI    0.0452
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            49306
_diffrn_reflns_theta_full        30.51
_diffrn_reflns_theta_max         30.51
_diffrn_reflns_theta_min         1.29
_exptl_absorpt_coefficient_mu    5.060
_exptl_absorpt_correction_T_max  0.4028
_exptl_absorpt_correction_T_min  0.1468
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, R. Blessing, 1995'
_exptl_crystal_colour            yellow-orange
_exptl_crystal_density_diffrn    1.838
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1760
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.468
_refine_diff_density_min         -2.083
_refine_diff_density_rms         0.179
_refine_ls_abs_structure_details
'Flack H D (1983), 4260 Friedel pairs, Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.009(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     369
_refine_ls_number_reflns         9785
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0361
_refine_ls_R_factor_gt           0.0342
_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^)+(0.0000P)^2^+24.2292P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0805
_refine_ls_wR_factor_ref         0.0816
_reflns_number_gt                9355
_reflns_number_total             9785
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic052027vsup1.cif
_cod_data_source_block           eisaa02
_cod_original_cell_volume        3262.0(12)
_cod_database_code               4332017