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_4065923
_publ_section_title
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 Mild Oxidation of C&#x2212;C Bonds of Benzoiridacycles
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_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_sum            'C45 H62 B Ir N6 O9'
_chemical_formula_weight         1034.02
_chemical_melting_point          430
_chemical_name_systematic
;

 ?

;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 103.757(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.7327(12)
_cell_length_b                   11.3114(7)
_cell_length_c                   22.4636(14)
_cell_measurement_reflns_used    5606
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      23.25
_cell_measurement_theta_min      1.57
_cell_volume                     4870.1(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_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      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0973
_diffrn_reflns_av_sigmaI/netI    0.0718
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            24437
_diffrn_reflns_theta_full        23.25
_diffrn_reflns_theta_max         23.25
_diffrn_reflns_theta_min         1.57
_exptl_absorpt_coefficient_mu    2.799
_exptl_absorpt_correction_T_max  0.6954
_exptl_absorpt_correction_T_min  0.1873
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   'XPREP Ver. 5.1'
_exptl_crystal_colour            RED
_exptl_crystal_density_diffrn    1.410
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       PLATE
_exptl_crystal_F_000             2112
_exptl_crystal_size_max          0.90
_exptl_crystal_size_mid          0.59
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.599
_refine_diff_density_min         -0.730
_refine_diff_density_rms         0.113
_refine_ls_extinction_coef       0.00032(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     578
_refine_ls_number_reflns         6979
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.998
_refine_ls_R_factor_all          0.0565
_refine_ls_R_factor_gt           0.0428
_refine_ls_shift/su_max          0.124
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0550P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0956
_refine_ls_wR_factor_ref         0.1021
_reflns_number_gt                5606
_reflns_number_total             6979
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om100196h_si_003.cif
_cod_data_source_block           mm015m-compound4b
_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.

'_exptl_absorpt_correction_type' value 'Psi-scan'
changed to 'psi-scan' 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_sg_symbol_H-M      P2(1)/n
_cod_database_code               4065923