A stable carbocation generated via 2,5-cyclohexadien-1-one protonation.
Fraser, Craig; Young, Rowan D.; The Journal of organic chemistry  (2017) –; doi:10.1021/acs.joc.7b02668

data_4033280
_publ_section_title
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 A stable carbocation generated via 2,5-cyclohexadien-1-one protonation.
;
_journal_name_full               'The Journal of organic chemistry'
_journal_paper_doi               10.1021/acs.joc.7b02668
_journal_year                    2017
_chemical_formula_moiety         'C60 H45 B1 Cl2 F24 O1'
_chemical_formula_sum            'C60 H45 B Cl2 F24 O'
_chemical_formula_weight         1319.68
_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   difmap
_atom_sites_solution_primary     other
_cell_angle_alpha                101.985(7)
_cell_angle_beta                 96.122(7)
_cell_angle_gamma                90.289(8)
_cell_formula_units_Z            2
_cell_length_a                   13.181(3)
_cell_length_b                   13.877(3)
_cell_length_c                   16.365(4)
_cell_measurement_reflns_used    12872
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.171
_cell_measurement_theta_min      2.120
_cell_volume                     2910.3(12)
_computing_cell_refinement       'USER DEFINED CELL REFINEMENT'
_computing_data_collection       'USER DEFINED DATA COLLECTION'
_computing_data_reduction        'USER DEFINED DATA REDUCTION'
_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    'Superflip (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       Serial
_diffrn_measurement_device_type  Unknown
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.083
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            56248
_diffrn_reflns_theta_full        27.171
_diffrn_reflns_theta_max         27.171
_diffrn_reflns_theta_min         2.120
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.230
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.506
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1336
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.46
_refine_diff_density_min         -0.93
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9414
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     793
_refine_ls_number_reflns         12828
_refine_ls_number_restraints     792
_refine_ls_R_factor_all          0.0980
_refine_ls_R_factor_gt           0.0543
_refine_ls_shift/su_max          0.0003343
_refine_ls_shift/su_mean         0.0000290
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
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 Method= Modified Sheldrick 
 w=1/[\s^2^(F^2^) + ( 0.04P)^2^ + 5.81P] 
 ,where P=(max(Fo^2^,0) + 2Fc^2^)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1388
_refine_ls_wR_factor_gt          0.1175
_refine_ls_wR_factor_ref         0.1388
_reflns_limit_h_max              16
_reflns_limit_h_min              -16
_reflns_limit_k_max              17
_reflns_limit_k_min              -17
_reflns_limit_l_max              20
_reflns_limit_l_min              0
_reflns_number_gt                8005
_reflns_number_total             12872
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_r_factor_ref   0.0980
_oxford_refine_ls_scale          0.10281(3)
_oxford_reflns_number_all        12828
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_oxford_structure_analysis_title CCDC_1516092_Compound_3OTf
_cod_data_source_file            jo7b02668_si_002.cif
_cod_data_source_block           2
_cod_depositor_comments
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The following automatic conversions were performed:

'_atom_sites_solution_primary' value 'Other' changed to 'other'
according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_cell_volume        2910.5(6)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C60 H45 B1 Cl2 F24 O1'
_cod_database_code               4033280