Competition between vinylidene rearrangement and 1,2-insertion of carbon-disubstituted internal alkynes at a Cp*Ir(iii) complex.
Ikeda, Yousuke; Kodama, Shintaro; Tsuchida, Noriko; Ishii, Youichi; Dalton transactions (Cambridge, England : 2003) 44 (2015) 17448–17452; doi:10.1039/c5dt02207j

data_7036232
_publ_section_title
;
 Competition between vinylidene rearrangement and 1,2-insertion of
 carbon-disubstituted internal alkynes at a Cp*Ir(iii) complex.
;
_journal_issue                   40
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              17448
_journal_page_last               17452
_journal_paper_doi               10.1039/c5dt02207j
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C35 H28 F4 Ir N'
_chemical_formula_sum            'C35 H28 F4 Ir N'
_chemical_formula_weight         730.83
_chemical_name_systematic        3
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_symmetry_Int_Tables_number      14
_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_update_record
;
2015-03-06 deposited with the CCDC.
2015-08-20 downloaded from the CCDC.
;
_cell_angle_alpha                90.0000
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_cell_angle_gamma                90.0000
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_cell_measurement_temperature    93
_cell_measurement_theta_max      31.24
_cell_measurement_theta_min      2.51
_cell_volume                     2707.3(9)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
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_computing_structure_solution    SIR97
_diffrn_ambient_temperature      93
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_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
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_diffrn_reflns_theta_full        27.50
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_exptl_absorpt_coefficient_mu    5.000
_exptl_absorpt_correction_T_max  0.779
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_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.793
_exptl_crystal_density_method    'not measured'
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_exptl_crystal_F_000             1432.00
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: CH2Cl2/hexane'
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0233P)^2^+2.8432P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0669
_reflns_number_gt                5535
_reflns_number_total             6202
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c5dt02207j2.cif
_cod_data_source_block           3
_cod_depositor_comments
'Adding full bibliography for 7036230--7036235.cif.'
_cod_original_cell_volume        2707.2(7)
_cod_database_code               7036232