Structural Implication of Oxoammonium Cations for Reversible Organic One-electron Redox Reaction to Nitroxide Radicals
Yonekuta, Yasunori; Oyaizu, Kenichi; Nishide, Hiroyuki; Chemistry Letters 36 (2007) 866–; doi:10.1246/cl.2007.866

data_8000177
_publ_section_title
;
 Structural Implication of Oxoammonium Cations for Reversible Organic
 One-electron Redox Reaction to Nitroxide Radicals
;
_journal_issue                   7
_journal_name_full               'Chemistry Letters'
_journal_page_first              866
_journal_paper_doi               10.1246/cl.2007.866
_journal_volume                  36
_journal_year                    2007
_chemical_absolute_configuration 'CHOOSE rm ad rmad syn or unk'
_chemical_formula_moiety         'C9 H17 B F4 N O '
_chemical_formula_sum            'C9 H17 B F4 N O'
_chemical_formula_weight         242.04
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   8.150(4)
_cell_length_b                   9.612(5)
_cell_length_c                   16.020(8)
_cell_measurement_reflns_used    3281
_cell_measurement_temperature    296.1
_cell_measurement_theta_max      25.3
_cell_measurement_theta_min      3.3
_cell_volume                     1255.0(11)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR92
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.031
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            10011
_diffrn_reflns_theta_full        25.34
_diffrn_reflns_theta_max         25.34
_exptl_absorpt_coefficient_mu    0.121
_exptl_absorpt_correction_T_max  0.976
_exptl_absorpt_correction_T_min  0.575
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
    Higashi, T. (1995). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.281
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             508.00
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.69
_refine_diff_density_min         -0.44
_refine_ls_abs_structure_details
'Flack, H. D. (1983), Acta Cryst. A39, 876-881.  949 Friedel Pairs'
_refine_ls_abs_structure_Flack   -0(4)
_refine_ls_extinction_coef       -18(3)
_refine_ls_extinction_method
'Larson (1970) Crystallographic Computing eq. 22'
_refine_ls_goodness_of_fit_ref   2.009
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     181
_refine_ls_number_reflns         1234
_refine_ls_R_factor_gt           0.0872
_refine_ls_shift/su_max          0.2534
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1.0'
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_ref         0.0706
_reflns_number_gt                1220
_reflns_number_total             2290
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            36-866sup1.cif
_cod_data_source_block           '_nishide_yonekuta_3'
_cod_original_formula_sum        'C9 H17 B F4 N O '
_cod_database_code               8000177