The Bridged Binding Mode as a New, Versatile Template for the Selective Activation of Carbon-Fluorine Bonds in Fluoroolefins: Activation of Trifluoroethylene
Michael E. Slaney; D. Jason Anderson; Michael J. Ferguson; Robert McDonald; Martin Cowie; Journal of the American Chemical Society 132 (2010) 16544–16558; doi:10.1021/ja106723u

data_4103541
_publ_section_title
;
 The Bridged Binding Mode as a New, Versatile Template for the Selective
 Activation of Carbon-Fluorine Bonds in Fluoroolefins: Activation of
 Trifluoroethylene
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              16544
_journal_page_last               16558
_journal_paper_doi               10.1021/ja106723u
_journal_volume                  132
_journal_year                    2010
_chemical_formula_moiety
'C56 H48 F5 Ir2 O5 P4 S, C F3 O3 S, 1.75(C H2 Cl2), 0.75(C5 H12)'
_chemical_formula_sum            'C62.5 H60.5 Cl3.5 F8 Ir2 O8 P4 S2'
_chemical_formula_weight         1788.08
_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                92.1030(18)
_cell_angle_beta                 93.6893(18)
_cell_angle_gamma                98.6202(18)
_cell_formula_units_Z            4
_cell_length_a                   17.096(2)
_cell_length_b                   17.193(2)
_cell_length_c                   23.436(3)
_cell_measurement_reflns_used    9840
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.40
_cell_measurement_theta_min      2.32
_cell_volume                     6789.1(14)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'DIRDIF-99 (Beurskens et al., 1999)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\w scans'
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0792
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            46603
_diffrn_reflns_theta_full        27.22
_diffrn_reflns_theta_max         27.22
_diffrn_reflns_theta_min         1.20
_exptl_absorpt_coefficient_mu    4.284
_exptl_absorpt_correction_T_max  0.6839
_exptl_absorpt_correction_T_min  0.3493
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'TWINABS (Sheldrick, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.749
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3508
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.10
_refine_diff_density_max         5.109
_refine_diff_density_min         -2.900
_refine_diff_density_rms         0.260
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1572
_refine_ls_number_reflns         46603
_refine_ls_number_restraints     17
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.1117
_refine_ls_R_factor_gt           0.0783
_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^)+(0.0482P)^2^+154.6786P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1768
_refine_ls_wR_factor_ref         0.1939
_reflns_number_gt                33992
_reflns_number_total             46603
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ja106723u_si_001_1.cif
_cod_data_source_block           3
_cod_original_cell_volume        6789.1(15)
_cod_database_code               4103541