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_4075441
_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_formula_moiety         'C36 H30 N P2, C4 H3 I3 Ir O3 '
_chemical_formula_sum            'C40 H33 I3 Ir N O3 P2'
_chemical_formula_weight         1210.59
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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
_audit_creation_date             04-10-07
_audit_creation_method           CRYSTALS_ver_12.24
_cell_angle_alpha                90
_cell_angle_beta                 95.168(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.6054(10)
_cell_length_b                   18.5796(14)
_cell_length_c                   15.1759(13)
_cell_measurement_reflns_used    5785
_cell_measurement_temperature    180
_cell_measurement_theta_max      32
_cell_measurement_theta_min      3
_cell_volume                     4101.4(5)
_computing_cell_refinement       'CrysAlis RED, (Oxford Diffraction, 2002)'
_computing_data_collection       'Xcalibur, (Oxford Diffraction, 2002)'
_computing_data_reduction        'CrysAlis RED, (Oxford Diffraction, 2002)'
_computing_molecular_graphics    'CAMERON (Watkin et al 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al 2003)'
_computing_structure_solution    'SIR92 (Altomare et al, 1994)'
_diffrn_ambient_temperature      180
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.935
_diffrn_measurement_device_type  'Oxford Diffraction XCALIBUR'
_diffrn_measurement_method       '\f & \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.051
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            39257
_diffrn_reflns_theta_full        30.198
_diffrn_reflns_theta_max         32.126
_diffrn_reflns_theta_min         3.116
_diffrn_standards_decay_%        0.1
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.628
_exptl_absorpt_correction_T_max  0.34
_exptl_absorpt_correction_T_min  0.23
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.960
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2280
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.19
_refine_diff_density_max         2.22
_refine_diff_density_min         -1.54
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.1288
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     452
_refine_ls_number_reflns         4885
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1100
_refine_ls_R_factor_gt           0.0397
_refine_ls_shift/su_max          0.000618
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)] 
 where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^ 
 A~i~ are: 
 9.79 -5.46 4.75 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0499
_refine_ls_wR_factor_gt          0.0436
_refine_ls_wR_factor_ref         0.0436
_reflns_limit_h_max              21
_reflns_limit_h_min              -21
_reflns_limit_k_max              27
_reflns_limit_k_min              0
_reflns_limit_l_max              22
_reflns_limit_l_min              0
_reflns_number_gt                4885
_reflns_number_total             4885
_reflns_threshold_expression     I>2.00u(I)
_cod_data_source_file            om060282xsi20060330_113511.cif
_cod_data_source_block           8-PPN
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_Hall     '-P 2ybc '
_cod_original_sg_symbol_H-M      'P 1 21/c 1 '
_cod_original_formula_sum        'C40 H33 I3 Ir1 N1 O3 P2'
_cod_database_code               4075441