Synthesis and Characterization of Bromonium Ylides and Their Unusual Ligand Transfer Reactions with N-Heterocycles
Masahito Ochiai; Norihiro Tada; Kentaro Murai; Satoru Goto; Motoo Shiro; Journal of the American Chemical Society 128 (2006) 9608–9609; doi:10.1021/ja063492+

data_4110795
_publ_section_title
;
 Synthesis and Characterization of Bromonium Ylides and Their Unusual
 Ligand Transfer Reactions with N-Heterocycles
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9608
_journal_page_last               9609
_journal_paper_doi               10.1021/ja063492+
_journal_volume                  128
_journal_year                    2006
_chemical_formula_moiety         'C10 H4 Br F9 O4 S2 '
_chemical_formula_sum            'C10 H4 Br F9 O4 S2'
_chemical_formula_weight         503.15
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_audit_creation_date             2004-10-29
_audit_creation_method           'by CrystalStructure 3.6.0'
_cell_angle_alpha                90
_cell_angle_beta                 115.46(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.352(5)
_cell_length_b                   10.816(5)
_cell_length_c                   12.959(5)
_cell_measurement_reflns_used    14420
_cell_measurement_temperature    93.1
_cell_measurement_theta_max      27.6
_cell_measurement_theta_min      3.0
_cell_volume                     1563.2(12)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.6.0'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR97
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.9968
_diffrn_measured_fraction_theta_max 0.9968
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.066
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            13767
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    3.021
_exptl_absorpt_correction_T_max  0.547
_exptl_absorpt_correction_T_min  0.406
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
    Higashi, T. (1999). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.138
_exptl_crystal_description       platelet
_exptl_crystal_F_000             976.00
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         6.30
_refine_diff_density_min         -5.10
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     239
_refine_ls_number_reflns         13385
_refine_ls_R_factor_gt           0.0630
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[0.0045Fo^2^ + 1.0000\s(Fo^2^)]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2030
_reflns_number_gt                9168
_reflns_number_total             13414
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ja063492si20060519_032107.cif
_cod_data_source_block           '_km60_____________________'
_cod_original_cell_volume        1563(1)
_cod_original_formula_sum        'C10 H4 Br F9 O4 S2 '
_cod_database_code               4110795