Mild Oxidation of C−C Bonds of Benzoiridacycles
Padilla, Rosa; Salazar, Verónica; Paneque, Margarita; Alvarado-Rodríguez, José G.; Tamariz, Joaquín; Pacheco-Cuvas, Héctor; Vattier, Florencia; Organometallics 29 (2010) 2835–; doi:10.1021/om100196h

data_4065922
_publ_section_title
;
 Mild Oxidation of C&#x2212;C Bonds of Benzoiridacycles
;
_journal_issue                   12
_journal_name_full               Organometallics
_journal_page_first              2835
_journal_paper_doi               10.1021/om100196h
_journal_volume                  29
_journal_year                    2010
_chemical_formula_moiety         'C33 H44 B Ir N6 O7'
_chemical_formula_sum            'C33 H44 B Ir N6 O7'
_chemical_formula_weight         839.75
_chemical_melting_point          454
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 104.99(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.021(1)
_cell_length_b                   21.518(2)
_cell_length_c                   14.806(1)
_cell_measurement_reflns_used    997
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      15.77
_cell_measurement_theta_min      2.37
_cell_volume                     3699.5(6)
_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      295(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_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
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0451
_diffrn_reflns_av_sigmaI/netI    0.0586
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            24638
_diffrn_reflns_theta_full        26.09
_diffrn_reflns_theta_max         26.09
_diffrn_reflns_theta_min         1.89
_exptl_absorpt_coefficient_mu    3.661
_exptl_absorpt_correction_T_max  0.6889
_exptl_absorpt_correction_T_min  0.1674
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Sheldrick 2008'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.508
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1688
_exptl_crystal_size_max          0.76
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.659
_refine_diff_density_min         -0.560
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.841
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     576
_refine_ls_number_reflns         7301
_refine_ls_number_restraints     607
_refine_ls_restrained_S_all      0.859
_refine_ls_R_factor_all          0.0480
_refine_ls_R_factor_gt           0.0262
_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^)+(0.0177P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0436
_refine_ls_wR_factor_ref         0.0464
_reflns_number_gt                5187
_reflns_number_total             7301
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om100196h_si_003.cif
_cod_data_source_block           mm012z-compound_6
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        3699.5(5)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4065922