An efficient generation method and remarkable reactivities of 3-triflyloxybenzyne
Suguru Yoshida; Keisuke Uchida; Kazunobu Igawa; Katsuhiko Tomooka; Takamitsu Hosoya; Chem.Commun. 50 (2014) 15059–; doi:10.1039/C4cc07058E

data_7116007
_publ_section_title
;
 An efficient generation method and remarkable reactivities of
 3-triflyloxybenzyne
;
_journal_name_full               Chem.Commun.
_journal_page_first              15059
_journal_paper_doi               10.1039/C4cc07058E
_journal_volume                  50
_journal_year                    2014
_chemical_formula_moiety         'C25 H18 F3 O3 P S'
_chemical_formula_sum            'C25 H18 F3 O3 P S'
_chemical_formula_weight         486.44
_chemical_melting_point          261.5(5)
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_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
_cell_angle_alpha                90.0000
_cell_angle_beta                 104.385(9)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   9.5279(12)
_cell_length_b                   17.804(3)
_cell_length_c                   13.7942(18)
_cell_measurement_reflns_used    24643
_cell_measurement_temperature    123
_cell_measurement_theta_max      68.17
_cell_measurement_theta_min      3.31
_cell_volume                     2266.6(6)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_data_reduction        'RAPID AUTO'
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_diffrn_ambient_temperature      123
_diffrn_detector_area_resol_mean 5.000
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.0329
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            29025
_diffrn_reflns_theta_full        68.26
_diffrn_reflns_theta_max         68.25
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.386
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.425
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1000.00
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.410
_refine_diff_density_min         -0.260
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     298
_refine_ls_number_reflns         4137
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0316
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0523P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0836
_reflns_number_gt                3272
_reflns_number_total             4137
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c4cc07058e2.cif
_cod_data_source_block           triflone-25
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '261-262' was changed to '261.5(5)' -
the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 2827 2014-09-09 07:05:25Z andrius 
;
_cod_database_code               7116007