4-(2-Nitrobenzenesulfonamido)pyridinium chloride hemihydrate
Yu, Hai-Jun; Li, Jiang-Sheng; Acta Crystallographica Section E 63 (2007) o3766–o3766; doi:10.1107/S1600536807038378

data_2215120
_publ_section_title
;
 4-(2-Nitrobenzenesulfonamido)pyridinium chloride hemihydrate
;
_journal_coeditor_code           HB2493
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3766
_journal_page_last               o3766
_journal_paper_doi               10.1107/S1600536807038378
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C11 H10 N3 O4 S + , Cl - , 0.5H2 O'
_chemical_formula_moiety         'C11 H10 N3 O4 S + , Cl - , 0.5H2 O'
_chemical_formula_sum            'C11 H11 Cl N3 O4.5 S'
_chemical_formula_weight         324.74
_chemical_name_systematic
;
4-(2-Nitrobenzenesulfonamido)pyridinium chloride hemihydrate
;
_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   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.533(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   8.5250(9)
_cell_length_b                   23.686(3)
_cell_length_c                   14.0227(15)
_cell_measurement_reflns_used    5769
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      26.27
_cell_measurement_theta_min      2.25
_cell_volume                     2831.4(6)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART 1000 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  0.0318
_diffrn_reflns_av_sigmaI/netI    0.0360
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            16156
_diffrn_reflns_theta_full        26.39
_diffrn_reflns_theta_max         26.39
_diffrn_reflns_theta_min         1.69
_exptl_absorpt_coefficient_mu    0.438
_exptl_absorpt_correction_T_max  0.933
_exptl_absorpt_correction_T_min  0.925
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.524
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1336
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.211
_refine_diff_density_min         -0.424
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     405
_refine_ls_number_reflns         5788
_refine_ls_number_restraints     47
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0573
_refine_ls_R_factor_gt           0.0368
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0414P)^2^+0.8236P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0842
_refine_ls_wR_factor_ref         0.0939
_reflns_number_gt                4324
_reflns_number_total             5788
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb2493.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_sites_solution_hydrogens' value 'difmap and geom' was changed
to 'mixed'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_original_cell_volume        2831.4(5)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C11 H11 Cl1 N3 O4.5 S1'
_cod_database_code               2215120
_cod_database_fobs_code          2215120