Facile Oxygen Atom Insertion into Unactivated C(sp3)‒C(sp2) Single Bonds in Reactions of Iridium(III) Complexes with O2
Cristóbal, Crispín; Álvarez, Eleuterio; Paneque, Margarita; Poveda, Manuel L.; Organometallics 32 (2013) 714–; doi:10.1021/om300890d

data_4079820
_publ_section_title
;
 Facile Oxygen Atom Insertion into Unactivated C(sp3)--C(sp2) Single Bonds
 in Reactions of Iridium(III) Complexes with O2
;
_journal_issue                   2
_journal_name_full               Organometallics
_journal_page_first              714
_journal_paper_doi               10.1021/om300890d
_journal_volume                  32
_journal_year                    2013
_chemical_formula_moiety         'C28 H33 B Ir N7 O, C H2 Cl2'
_chemical_formula_sum            'C29 H35 B Cl2 Ir N7 O'
_chemical_formula_weight         771.55
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                96.7250(10)
_cell_angle_beta                 98.5740(10)
_cell_angle_gamma                107.5450(20)
_cell_formula_units_Z            2
_cell_length_a                   8.3143(3)
_cell_length_b                   11.8895(4)
_cell_length_c                   16.8125(6)
_cell_measurement_reflns_used    9073
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      30.57
_cell_measurement_theta_min      2.49
_cell_volume                     1543.62(10)
_computing_cell_refinement       'APEX2 Software Suite (Bruker, 2007)'
_computing_data_collection       'APEX2 Software Suite (Bruker, 2007)'
_computing_data_reduction        'APEX2 Software Suite (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL and publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2002 (Burla et al., 2003)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 8.26
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type
;
 Bruker-Nonius X8kappa APEX II CCD area detector
;
_diffrn_measurement_method       'phi and omega scans with narrow frames'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0354
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_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            32588
_diffrn_reflns_theta_full        30.64
_diffrn_reflns_theta_max         30.64
_diffrn_reflns_theta_min         1.82
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    4.533
_exptl_absorpt_correction_T_max  0.6599
_exptl_absorpt_correction_T_min  0.5903
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
program SADABS, Bruker (2001).
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.660
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             764
_exptl_crystal_size_max          0.13
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_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.807
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     376
_refine_ls_number_reflns         9372
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.223
_refine_ls_R_factor_all          0.0474
_refine_ls_R_factor_gt           0.0416
_refine_ls_shift/su_max          0.001
_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^+1.5142P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1052
_refine_ls_wR_factor_ref         0.1077
_reflns_number_gt                7842
_reflns_number_total             9372
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om300890d_si_001.cif
_cod_data_source_block           5
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        1543.62(9)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4079820