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_4084896
_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 H53 B F24 Ir P'
_chemical_formula_weight         1548.07
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   19.9766(5)
_cell_length_b                   24.9257(8)
_cell_length_c                   28.1839(9)
_cell_measurement_temperature    296(2)
_cell_volume                     14033.6(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0719
_diffrn_reflns_av_sigmaI/netI    0.0634
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            128285
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         25.25
_diffrn_reflns_theta_min         1.09
_exptl_absorpt_coefficient_mu    2.027
_exptl_absorpt_correction_T_max  0.7645
_exptl_absorpt_correction_T_min  0.6312
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'APEX2 Software Suite; Bruker 2005'
_exptl_crystal_density_diffrn    1.465
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             6144
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.14
_platon_squeeze_details
;
;
_refine_diff_density_max         4.661
_refine_diff_density_min         -2.120
_refine_diff_density_rms         0.142
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1850
_refine_ls_number_reflns         25409
_refine_ls_number_restraints     702
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0712
_refine_ls_R_factor_gt           0.0599
_refine_ls_shift/su_max          0.025
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1113P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1566
_refine_ls_wR_factor_ref         0.1633
_reflns_number_gt                21010
_reflns_number_total             25409
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om5009742_si_002.cif
_cod_data_source_block           6
_cod_depositor_comments
;
Adding full bibliography for 4084892--4084898.cif.

2026-05-28
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C134 H106 B2 F48 Ir2 P2'
_cod_original_formula_weight         3096.15
_cod_original_formula_units_Z            4
_cod_original_sg_symbol_H-M      P2(1)2(1)2(1)
_cod_database_code               4084896