Intermolecular C‒H Bond Activation of Alkanes and Arenes by NCN Pincer Iridium(III) Acetate Complexes Containing Bis(oxazolinyl)phenyl Ligands
Ito, Jun-ichi; Kaneda, Tomoko; Nishiyama, Hisao; Organometallics 31 (2012) 4442–; doi:10.1021/om3002137

data_4078458
_publ_section_title
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 Intermolecular C--H Bond Activation of Alkanes and Arenes by NCN Pincer
 Iridium(III) Acetate Complexes Containing Bis(oxazolinyl)phenyl Ligands
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_journal_issue                   12
_journal_name_full               Organometallics
_journal_page_first              4442
_journal_paper_doi               10.1021/om3002137
_journal_volume                  31
_journal_year                    2012
_chemical_formula_sum            'C27 H41 Ir N2 O4'
_chemical_formula_weight         649.82
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                96.536(4)
_cell_angle_beta                 103.254(4)
_cell_angle_gamma                104.315(4)
_cell_formula_units_Z            2
_cell_length_a                   9.398(2)
_cell_length_b                   9.958(2)
_cell_length_c                   15.504(4)
_cell_measurement_reflns_used    7129
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      27.61
_cell_measurement_theta_min      2.32
_cell_volume                     1345.9(5)
_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      153(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
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_diffrn_radiation_source         'fine-focus sealed tube'
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_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -17
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_diffrn_reflns_theta_full        27.61
_diffrn_reflns_theta_max         27.61
_diffrn_reflns_theta_min         2.15
_exptl_absorpt_coefficient_mu    4.994
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.630844
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.603
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0629P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1051
_refine_ls_wR_factor_ref         0.1064
_reflns_number_gt                5835
_reflns_number_total             6142
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om3002137_si_001.cif
_cod_data_source_block           ito42
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Empirical'
changed to 'empirical' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4078458