A C-H activation-CO(2)-carboxylation reaction sequence mediated by an 'Iridium(dppm)' species. Formation of the anionic ligand (Ph(2)P)(2)C-COOH.
Langer, Jens; Fabra, María José; García-Orduña, Pilar; Lahoz, Fernando J; Oro, Luis A; Chemical communications (Cambridge, England)  (2008) 4822–4824; doi:10.1039/b809331h

data_7103390
_publ_section_title
;
 A C-H activation-CO(2)-carboxylation reaction sequence mediated by an
 'Iridium(dppm)' species. Formation of the anionic ligand
 (Ph(2)P)(2)C-COOH.
;
_journal_issue                   39
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              4822
_journal_page_last               4824
_journal_paper_doi               10.1039/b809331h
_journal_year                    2008
_chemical_formula_moiety         'C50 H44 Cl Ir P4, C7 H8, 0.5 (C7 H8)'
_chemical_formula_sum            'C60.5 H56 Cl Ir P4'
_chemical_formula_weight         1134.58
_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                85.152(1)
_cell_angle_beta                 76.129(1)
_cell_angle_gamma                88.756(1)
_cell_formula_units_Z            2
_cell_length_a                   10.6704(7)
_cell_length_b                   11.7099(8)
_cell_length_c                   20.3601(14)
_cell_measurement_reflns_used    6206
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.61
_cell_measurement_theta_min      2.43
_cell_volume                     2461.0(3)
_computing_cell_refinement       'SAINT+ v. 6.45 (Bruker AXS, 2003)'
_computing_data_collection       'SMART v. 5.611 (Bruker AXS, 2000)'
_computing_data_reduction        'SAINT+ v. 6.45 (Bruker AXS, 2003)'
_computing_molecular_graphics    'XP program, SHELXTL v6.12, Bruker2000'
_computing_publication_material  'XCIF program, SHELXTLv6.12, BrukerAXS'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.26
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.909
_diffrn_measurement_device_type  'Bruker SMART APEX CCD system'
_diffrn_measurement_method       '\w rotations with narrow frames'
_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  0.0309
_diffrn_reflns_av_sigmaI/netI    0.0394
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            30715
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         28.91
_diffrn_reflns_theta_min         1.75
_diffrn_standards_decay_%        'no decay'
_exptl_absorpt_coefficient_mu    2.938
_exptl_absorpt_correction_T_max  0.8670
_exptl_absorpt_correction_T_min  0.5578
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS: Area-Detector Absorption Correction. (1996) Bruker-AXS
within SAINT+ package, v. 6.45.
;
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.531
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1146
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.251
_refine_diff_density_min         -1.093
_refine_diff_density_rms         0.132
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     802
_refine_ls_number_reflns         11798
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.105
_refine_ls_R_factor_all          0.0366
_refine_ls_R_factor_gt           0.0328
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0408P)^2^+1.2366P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0770
_refine_ls_wR_factor_ref         0.0788
_reflns_number_gt                10945
_reflns_number_total             11798
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b809331h.txt
_cod_data_source_block           compound_1d
_cod_original_formula_sum        'C60.50 H56 Cl Ir P4'
_cod_database_code               7103390