Reactivity of a Cationic (C5Me5)IrIII-Cyclometalated Phosphine Complex with Alkynes
Espada, Mar\?ía F.; Poveda, Manuel L.; Carmona, Ernesto; Organometallics 33 (2014) 7164–; doi:10.1021/om5009742

data_4084897
_publ_section_title
;
 Reactivity of a Cationic (C5Me5)IrIII-Cyclometalated Phosphine Complex
 with Alkynes
;
_journal_issue                   24
_journal_name_full               Organometallics
_journal_page_first              7164
_journal_paper_doi               10.1021/om5009742
_journal_volume                  33
_journal_year                    2014
_chemical_formula_sum            'C67 H52 B F24 Ir P'
_chemical_formula_weight         1547.07
_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                116.029(2)
_cell_angle_beta                 110.352(2)
_cell_angle_gamma                111.363(2)
_cell_formula_units_Z            2
_cell_length_a                   14.607(1)
_cell_length_b                   17.648(1)
_cell_length_c                   18.636(1)
_cell_measurement_temperature    173(2)
_cell_volume                     3196.0(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.962
_diffrn_measured_fraction_theta_max 0.962
_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  0.0500
_diffrn_reflns_av_sigmaI/netI    0.0441
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            50240
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         25.25
_diffrn_reflns_theta_min         1.55
_exptl_absorpt_coefficient_mu    2.225
_exptl_absorpt_correction_T_max  0.7313
_exptl_absorpt_correction_T_min  0.5272
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'APEX2 Software Suite; Bruker 2005'
_exptl_crystal_density_diffrn    1.608
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1534
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.15
_refine_diff_density_max         8.593
_refine_diff_density_min         -1.489
_refine_diff_density_rms         0.157
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     877
_refine_ls_number_reflns         11121
_refine_ls_number_restraints     121
_refine_ls_restrained_S_all      1.107
_refine_ls_R_factor_all          0.0737
_refine_ls_R_factor_gt           0.0596
_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^)+(0.1196P)^2^+4.9200P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1646
_refine_ls_wR_factor_ref         0.1742
_reflns_number_gt                9413
_reflns_number_total             11121
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om5009742_si_002.cif
_cod_data_source_block           syn8
_cod_depositor_comments
'Adding full bibliography for 4084892--4084898.cif.'
_cod_original_cell_volume        3196.0(17)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4084897