Pronounced effects of substituents on the iridium-catalyzed borylation of aryl C-H bonds.
Liskey, Carl W; Wei, Carolyn S; Pahls, Dale R; Hartwig, John F; Chemical communications (Cambridge, England) 34 (2009) 5603–5605; doi:10.1039/b913949d

data_7104762
_publ_section_title
;
 Pronounced effects of substituents on the iridium-catalyzed borylation
 of aryl C-H bonds.
;
_journal_issue                   37
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              5603
_journal_page_last               5605
_journal_paper_doi               10.1039/b913949d
_journal_volume                  34
_journal_year                    2009
_chemical_formula_moiety         'C56 H74 B3 Ir N2 O6, C5 H12'
_chemical_formula_sum            'C61 H86 B3 Ir N2 O6'
_chemical_formula_weight         1167.95
_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
_audit_update_record
;
2007-08-27 text and data added, srw
;
_cell_angle_alpha                79.705(4)
_cell_angle_beta                 79.622(4)
_cell_angle_gamma                74.051(4)
_cell_formula_units_Z            2
_cell_length_a                   13.849(4)
_cell_length_b                   14.181(4)
_cell_length_c                   15.889(4)
_cell_measurement_reflns_used    919
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      20.03
_cell_measurement_theta_min      2.63
_cell_volume                     2923.4(14)
_computing_cell_refinement       'SAINT V7.23A (Bruker, 2001)'
_computing_data_collection       'SMART V5.625 (Bruker, 2001)'
_computing_data_reduction        'SAINT V7.23A(Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL V6.12 (Bruker, 2001)'
_computing_publication_material  'XCIF (Bruker, 2001)'
_computing_structure_refinement  'SHELXTL V6.12 (Bruker, 2001)'
_computing_structure_solution    'SHELXTL V6.12 (Bruker, 2001)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'Siemens Platform/CCD'
_diffrn_measurement_method       'profile data from \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_wavelength_id  g08vas
_diffrn_reflns_av_R_equivalents  0.0684
_diffrn_reflns_av_sigmaI/netI    0.0968
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            30653
_diffrn_reflns_theta_full        25.40
_diffrn_reflns_theta_max         25.40
_diffrn_reflns_theta_min         1.86
_diffrn_standards_decay_%        14.0
_diffrn_standards_interval_time  493
_diffrn_standards_number         57
_exptl_absorpt_coefficient_mu    2.333
_exptl_absorpt_correction_T_max  0.8819
_exptl_absorpt_correction_T_min  0.5881
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'SHELXTL/XPREP (Bruker, 2001)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.327
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       tabular
_exptl_crystal_F_000             1212
_exptl_crystal_id                g08vas
_exptl_crystal_preparation
;
The data crystal was mounted using oil (Parantone-N, Exxon) to a
0.3 mm cryo-loop (Hampton Research) with the (1 1 1) scattering
planes roughly normal to the spindle axis.
;
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.477
_refine_diff_density_min         -1.172
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.953
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     840
_refine_ls_number_reflns         10724
_refine_ls_number_restraints     932
_refine_ls_restrained_S_all      0.944
_refine_ls_R_factor_all          0.0709
_refine_ls_R_factor_gt           0.0423
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0417P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0806
_refine_ls_wR_factor_ref         0.0863
_reflns_number_gt                7935
_reflns_number_total             10724
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b913949d.txt
_cod_data_source_block           dtbpyIr(Bcat*)3(COE),
_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.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_Hall     '-P 1 '
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               7104762