Synthesis and Reactivity of the Anionic Iridium(III) Complex [Cp*Ir(OTf)3][Ag{tBu2P(heptanoyl)}]
Whittemore, Sean M.; Gallucci, Judith; Stambuli, James P.; Organometallics 30 (2011) 5273–; doi:10.1021/om200639e

data_4065238
_publ_section_title
;
 Synthesis and Reactivity of the Anionic Iridium(III) Complex
 [Cp*Ir(OTf)3][Ag{tBu2P(heptanoyl)}]
;
_journal_issue                   19
_journal_name_full               Organometallics
_journal_page_first              5273
_journal_paper_doi               10.1021/om200639e
_journal_volume                  30
_journal_year                    2011
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C28 H46 Ag1 F9 Ir1 O10 P1 S3'
_chemical_formula_sum            'C28 H46 Ag F9 Ir O10 P S3'
_chemical_formula_weight         1140.92
_chemical_name_common            stambuli1809
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_creation_date             2011-01-12T16:12:28-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90.165(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.6112(1)
_cell_length_b                   14.2871(1)
_cell_length_c                   24.8819(2)
_cell_measurement_reflns_used    9807
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      2.263
_cell_measurement_wavelength     0.71073
_cell_volume                     4127.65(6)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction        'HKL Denzo  (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      180(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_orient_matrix_type       'by Nonius Collect from scalepack cell'
_diffrn_orient_matrix_UB_11      -0.582199E-1
_diffrn_orient_matrix_UB_12      0.215781E-1
_diffrn_orient_matrix_UB_13      -0.269778E-1
_diffrn_orient_matrix_UB_21      -0.615728E-1
_diffrn_orient_matrix_UB_22      -0.346124E-1
_diffrn_orient_matrix_UB_23      0.197831E-1
_diffrn_orient_matrix_UB_31      -0.153815E-1
_diffrn_orient_matrix_UB_32      0.568807E-1
_diffrn_orient_matrix_UB_33      0.222725E-1
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0535
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            65150
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         2.4
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    3.974
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.563
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker (2008)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.836
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blade
_exptl_crystal_F_000             2248
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.038
_refine_diff_density_min         -0.655
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     490
_refine_ls_number_reflns         9450
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0541
_refine_ls_R_factor_gt           0.0306
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s\^2\^(Fo\^2\^)+(0.0210P)\^2\^+3.9850P] where P=(Fo\^2\^+2Fc\^2\^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0521
_refine_ls_wR_factor_ref         0.0581
_reflns_number_gt                7263
_reflns_number_total             9450
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            om200639e_si_003.cif
_cod_data_source_block           Stambuli1809
_cod_original_sg_symbol_H-M      P21/n
_cod_original_formula_sum        'C28 H46 Ag1 F9 Ir1 O10 P1 S3'
_cod_database_code               4065238