Metal-Stabilized Phenoxonium Cation
Arkadi Vigalok; Boris Rybtchinski; Yael Gozin; Tehila S. Koblenz; Yehoshoa Ben-David; Haim Rozenberg; David Milstein; Journal of the American Chemical Society 125 (2003) 15692–15693; doi:10.1021/ja0385639

data_4114546
_publ_section_title
;
 Metal-Stabilized Phenoxonium Cation
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              15692
_journal_page_last               15693
_journal_paper_doi               10.1021/ja0385639
_journal_volume                  125
_journal_year                    2003
_chemical_formula_sum            'C56 H100 B2 Cl6 F8 Ir2 N2 O4 P4'
_chemical_formula_weight         1759.98
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 106.53(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   24.726(5)
_cell_length_b                   11.706(2)
_cell_length_c                   26.129(5)
_cell_measurement_temperature    120(2)
_cell_volume                     7250(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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    0.0591
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            10402
_diffrn_reflns_theta_full        23.29
_diffrn_reflns_theta_max         23.29
_diffrn_reflns_theta_min         2.92
_exptl_absorpt_coefficient_mu    4.039
_exptl_crystal_density_diffrn    1.612
_exptl_crystal_F_000             3520
_refine_diff_density_max         0.696
_refine_diff_density_min         -0.633
_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     813
_refine_ls_number_reflns         10402
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0577
_refine_ls_R_factor_gt           0.0357
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0202P)^2^+1.8158P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0613
_refine_ls_wR_factor_ref         0.0656
_reflns_number_gt                7899
_reflns_number_total             10402
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0385639si20030917_031711.cif
_cod_data_source_block           m357
_cod_original_cell_volume        7250(2)
_cod_database_code               4114546