Promoting Role of [PtI2(CO)]2in the Iridium-Catalyzed Methanol Carbonylation to Acetic Acid and Its Interaction with Involved Iridium Species
Gautron, Samuel; Lassauque, Nicolas; Le Berre, Carole; Azam, Laurent; Giordano, Roberto; Serp, Philippe; Laurenczy, Gábor; Daran, Jean Claude; Duhayon, Carine; Thiébaut, Daniel; Kalck, Philippe; Organometallics 25 (2006) 5894–; doi:10.1021/om060282x

data_4075442
_publ_section_title
;
 Promoting Role of [PtI2(CO)]2in the Iridium-Catalyzed Methanol
 Carbonylation to Acetic Acid and Its Interaction with Involved Iridium
 Species
;
_journal_issue                   25
_journal_name_full               Organometallics
_journal_page_first              5894
_journal_paper_doi               10.1021/om060282x
_journal_volume                  25
_journal_year                    2006
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C37 H30 I3 N O P2 Pt'
_chemical_formula_sum            'C37 H30 I3 N O P2 Pt'
_chemical_formula_weight         1142.35
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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_creation_method           SHELXL-97
_cell_angle_alpha                90.0
_cell_angle_beta                 104.570(5)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   13.6476(7)
_cell_length_b                   17.9405(9)
_cell_length_c                   15.4626(9)
_cell_measurement_reflns_used    12287
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      30.5
_cell_measurement_theta_min      3.6
_cell_volume                     3664.2(3)
_computing_cell_refinement       'CRYSALISRED 169,Oxford-Diffraction, 2001'
_computing_data_collection       'CRYSALIS 169, Oxford-Diffraction, 2001'
_computing_data_reduction        'CRYSALISRED 169,Oxford-Diffraction, 2001'
_computing_molecular_graphics    'Ortep-3 for Windows(Farrugia,1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Oxford-Diffraction Xcalibur'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0302
_diffrn_reflns_av_sigmaI/netI    0.0226
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            22953
_diffrn_reflns_theta_full        26.32
_diffrn_reflns_theta_max         26.32
_diffrn_reflns_theta_min         3.66
_diffrn_standards_decay_%        0.1
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.474
_exptl_absorpt_correction_T_max  0.32816
_exptl_absorpt_correction_T_min  0.10611
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'CRYSALISRED 169'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.071
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2136
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.395
_refine_diff_density_min         -1.420
_refine_diff_density_rms         0.139
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     406
_refine_ls_number_reflns         7474
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.0384
_refine_ls_R_factor_gt           0.0345
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0256P)^2^+18.4465P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0741
_refine_ls_wR_factor_ref         0.0766
_reflns_number_gt                6788
_reflns_number_total             7474
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            om060282xsi20060330_113529.cif
_cod_data_source_block           9-PPN
_cod_database_code               4075442