Catalyzed Tandem C‒N/C‒C Bond Formation for the Synthesis of Tricyclic Indoles using Ir(III) Pyrazolyl-1,2,3-Triazolyl Complexes
Wong, Chin Min; Vuong, Khuong Q.; Gatus, Mark R. D.; Hua, Carol; Bhadbhade, Mohan; Messerle, Barbara A.; Organometallics 31 (2012) 7500–; doi:10.1021/om300792b

data_4079521
_publ_section_title
;
 Catalyzed Tandem C--N/C--C Bond Formation for the Synthesis of Tricyclic
 Indoles using Ir(III) Pyrazolyl-1,2,3-Triazolyl Complexes
;
_journal_issue                   21
_journal_name_full               Organometallics
_journal_page_first              7500
_journal_paper_doi               10.1021/om300792b
_journal_volume                  31
_journal_year                    2012
_chemical_formula_moiety
'(C32 H12 B F23.97), (C23 H28 Cl Ir N5), 0.5(C H2 Cl2)'
_chemical_formula_sum            'C55.5 H41 B Cl2 F24 Ir N5'
_chemical_formula_weight         1507.84
_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                117.541(2)
_cell_angle_beta                 96.775(2)
_cell_angle_gamma                101.575(2)
_cell_formula_units_Z            2
_cell_length_a                   12.5013(14)
_cell_length_b                   16.3750(8)
_cell_length_c                   16.9370(8)
_cell_measurement_reflns_used    9611
_cell_measurement_temperature    151(2)
_cell_measurement_theta_max      30.47
_cell_measurement_theta_min      2.30
_cell_volume                     2921.8(4)
_computing_cell_refinement       '<i>APEX2 </i>(Bruker, 2007)'
_computing_data_collection       '<i>APEX2 </i>(Bruker, 2007)'
_computing_data_reduction        '<i>APEX2 </i>(Bruker, 2007)'
_computing_molecular_graphics    '<i>SHELXTL-Plus</i> (Sheldrick, 2008)'
_computing_structure_refinement  '<i>SHELXL-97</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SHELXS-97</i> (Sheldrick, 2008)'
_diffrn_ambient_temperature      151(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker kappa APEXII CCD Diffractometer'
_diffrn_measurement_method       '\f scans, and \w scans with \k offsets'
_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  0.0277
_diffrn_reflns_av_sigmaI/netI    0.0231
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            37589
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.94
_exptl_absorpt_coefficient_mu    2.496
_exptl_absorpt_correction_T_max  0.6850
_exptl_absorpt_correction_T_min  0.4255
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2001)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.714
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Blocks
_exptl_crystal_F_000             1482
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.614
_refine_diff_density_min         -0.865
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     876
_refine_ls_number_reflns         10113
_refine_ls_number_restraints     204
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0195
_refine_ls_R_factor_gt           0.0186
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0191P)^2^+2.9979P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0467
_refine_ls_wR_factor_ref         0.0474
_reflns_number_gt                9804
_reflns_number_total             10113
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om300792b_si_003.cif
_cod_data_source_block           carol4_p1bar
_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.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' 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        2921.7(4)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C55.50 H41 B Cl2 F24 Ir N5'
_cod_database_code               4079521