4-(4-Nitrobenzenesulfonamido)pyridinium trichloroacetate
Zhou, Bin; Zheng, Peng-Wu; Liu, Ke-Yue; Dan Cheng; Acta Crystallographica Section E 64 (2008) o254–o254; doi:10.1107/S160053680706504X

data_2217079
_publ_section_title
;
 4-(4-Nitrobenzenesulfonamido)pyridinium trichloroacetate
;
_journal_coeditor_code           HB2642
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o254
_journal_page_last               o254
_journal_paper_doi               10.1107/S160053680706504X
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C11 H10 N3 O4 S +, C2 Cl3 O2 -'
_chemical_formula_moiety         'C11 H10 N3 O4 S +, C2 Cl3 O2 -'
_chemical_formula_sum            'C13 H10 Cl3 N3 O6 S'
_chemical_formula_weight         442.65
_chemical_name_systematic
;
4-(4-Nitrobenzenesulfonamido)pyridinium trichloroacetate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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                90.00
_cell_angle_beta                 98.377(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.9929(11)
_cell_length_b                   17.790(3)
_cell_length_c                   16.325(3)
_cell_measurement_reflns_used    2690
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      25.71
_cell_measurement_theta_min      2.52
_cell_volume                     1721.9(5)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1997)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  'SHELXTL (Bruker, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker SMART 1K CCD'
_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  0.0379
_diffrn_reflns_av_sigmaI/netI    0.0476
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            9742
_diffrn_reflns_theta_full        26.43
_diffrn_reflns_theta_max         26.43
_diffrn_reflns_theta_min         1.70
_exptl_absorpt_coefficient_mu    0.691
_exptl_absorpt_correction_T_max  0.886
_exptl_absorpt_correction_T_min  0.852
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.707
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             896
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.366
_refine_diff_density_min         -0.383
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
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_refine_ls_matrix_type           full
_refine_ls_number_parameters     241
_refine_ls_number_reflns         3528
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0716
_refine_ls_R_factor_gt           0.0392
_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^)+(0.0353P)^2^+0.9782P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0806
_refine_ls_wR_factor_ref         0.0940
_reflns_number_gt                2427
_reflns_number_total             3528
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb2642.cif
_cod_data_source_block           I
_cod_original_cell_volume        1721.9(6)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2217079
_cod_database_fobs_code          2217079