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_4078457
_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
;
_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            'C26 H31 Ir N2 O4'
_chemical_formula_weight         627.73
_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                89.078(5)
_cell_angle_beta                 74.752(4)
_cell_angle_gamma                78.249(5)
_cell_formula_units_Z            2
_cell_length_a                   8.975(2)
_cell_length_b                   9.260(2)
_cell_length_c                   14.926(4)
_cell_measurement_reflns_used    6733
_cell_measurement_temperature    153(2)
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_cell_measurement_theta_min      0.00
_cell_volume                     1170.8(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_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'CCD area detector'
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_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
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_diffrn_reflns_theta_full        27.57
_diffrn_reflns_theta_max         27.57
_diffrn_reflns_theta_min         1.42
_exptl_absorpt_coefficient_mu    5.737
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_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.780
_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^)+(0.0437P)^2^+0.4050P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0792
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_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om3002137_si_001.cif
_cod_data_source_block           complex_3
_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_cell_volume        1170.9(5)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4078457