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_4332019
_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 H47 I2 Ir O P2'
_chemical_formula_sum            'C28 H47 I2 Ir O P2'
_chemical_formula_weight         907.60
_chemical_name_common            EISMJ02
_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                   10.6355(4)
_cell_length_b                   11.1126(4)
_cell_length_c                   26.7012(9)
_cell_measurement_reflns_used    8960
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      2.45
_cell_volume                     3155.8(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'APEX2 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      100.0(1)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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
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_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            42433
_diffrn_reflns_theta_full        28.30
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         1.53
_exptl_absorpt_coefficient_mu    6.308
_exptl_absorpt_correction_T_max  0.440
_exptl_absorpt_correction_T_min  0.334
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.910
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             1744
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.15
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_refine_diff_density_max         1.146
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_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.010(2)
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_refine_ls_number_reflns         7752
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_refine_ls_R_factor_all          0.0146
_refine_ls_R_factor_gt           0.0137
_refine_ls_shift/su_max          0.003
_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^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0308
_refine_ls_wR_factor_ref         0.0310
_reflns_number_gt                7471
_reflns_number_total             7752
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic052027vsup1.cif
_cod_data_source_block           eismj02
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P2(1)2(1)2(1)
_cod_database_code               4332019