4-(4-Nitrobenzenesulfonamido)pyridinium trifluoroacetate
Li, Jiang-Sheng; Fan, Mei-Lian; Li, Wen-Sheng; Liu, Wei-Dong; Acta Crystallographica Section E 64 (2008) o1513–; doi:10.1107/S1600536808021405

data_2218913
_publ_section_title
;
 4-(4-Nitrobenzenesulfonamido)pyridinium trifluoroacetate
;
_journal_coeditor_code           BT2740
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1513
_journal_paper_doi               10.1107/S1600536808021405
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C11 H10 N3 O4 S +, C2 F3 O2 -'
_chemical_formula_moiety         'C11 H10 N3 O4 S +, C2 F3 O2 -'
_chemical_formula_sum            'C13 H10 F3 N3 O6 S'
_chemical_formula_weight         393.30
_chemical_name_systematic
;
4-(4-Nitrobenzenesulfonamido)pyridinium trifluoroacetate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 96.595(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.662(2)
_cell_length_b                   17.497(7)
_cell_length_c                   16.173(6)
_cell_measurement_reflns_used    1671
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      24.63
_cell_measurement_theta_min      2.54
_cell_volume                     1591.6(10)
_computing_cell_refinement       'SMART (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1997)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker SMART 1K CCD area-detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0670
_diffrn_reflns_av_sigmaI/netI    0.0921
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            7696
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.72
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.275
_exptl_absorpt_correction_T_max  0.9891
_exptl_absorpt_correction_T_min  0.9730
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.641
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             800
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.399
_refine_diff_density_min         -0.331
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     269
_refine_ls_number_reflns         2763
_refine_ls_number_restraints     43
_refine_ls_restrained_S_all      1.117
_refine_ls_R_factor_all          0.1282
_refine_ls_R_factor_gt           0.0646
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.054P)^2^+1.2648P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1254
_refine_ls_wR_factor_ref         0.1502
_reflns_number_gt                1596
_reflns_number_total             2763
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt2740.cif
_cod_data_source_block           I
_cod_original_cell_volume        1591.5(11)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2218913
_cod_database_fobs_code          2218913