<i>N,N</i>-Bis(trifluoromethylsulfonyl)aniline
Bats, Jan W.; Weyrauch, Jan P.; Hashmi, A. Stephen K.; Acta Crystallographica Section E 58 (2002) o590–o591; doi:10.1107/S160053680200764X

data_2201152
_publ_section_title
;
 <i>N,N</i>-Bis(trifluoromethylsulfonyl)aniline
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o590
_journal_page_last               o591
_journal_paper_doi               10.1107/S160053680200764X
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          'C8 H5 F6 N O4 S2'
_chemical_formula_moiety         'C8 H5 F6 N O4 S2'
_chemical_formula_sum            'C8 H5 F6 N O4 S2'
_chemical_formula_weight         357.25
_chemical_name_systematic
;
N,N-Bis-(trifluoromethylsulfonyl)-aniline
;
_space_group_IT_number           43
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'F 2 -2d'
_symmetry_space_group_name_H-M   'F d d 2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   24.871(4)
_cell_length_b                   5.6208(6)
_cell_length_c                   18.2216(19)
_cell_measurement_reflns_used    234
_cell_measurement_temperature    143(2)
_cell_measurement_theta_max      36
_cell_measurement_theta_min      3
_cell_volume                     2547.3(6)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Siemens, 1995)'
_computing_data_reduction        'SAINT (Siemens, 1995)'
_computing_molecular_graphics    'XP in SHELXTL (Sheldrick, 1996)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      143(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device_type  'Siemens SMART CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0291
_diffrn_reflns_av_sigmaI/netI    0.0227
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            13534
_diffrn_reflns_theta_full        34.5
_diffrn_reflns_theta_max         35.0
_diffrn_reflns_theta_min         2.77
_diffrn_standards_decay_%        0.0
_diffrn_standards_interval_time  600
_diffrn_standards_number         205
_exptl_absorpt_coefficient_mu    0.508
_exptl_absorpt_correction_T_max  0.946
_exptl_absorpt_correction_T_min  0.823
_exptl_absorpt_correction_type   'numerical (SHELXTL; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.863
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             1424
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.290
_refine_diff_density_min         -0.241
_refine_ls_abs_structure_details 'Flack (1983), 1139 Friedel pairs'
_refine_ls_abs_structure_Flack   0.00(5)
_refine_ls_extinction_coef       0.00060(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.195
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     98
_refine_ls_number_reflns         2529
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.194
_refine_ls_R_factor_all          0.0312
_refine_ls_R_factor_gt           0.0263
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.04P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0675
_refine_ls_wR_factor_ref         0.0691
_reflns_number_gt                2334
_reflns_number_total             2529
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            na6160.cif
_cod_data_source_block           I
_cod_database_code               2201152
_cod_database_fobs_code          2201152