4-Aminopyridinium 4-aminobenzenesulfonate 4-ammoniobenzenesulfonate monohydrate
Fun, Hoong-Kun; Jebas, Samuel Robinson; Sinthiya, A.; Acta Crystallographica Section E 64 (2008) o697–o698; doi:10.1107/S1600536808006259

data_2217889
_publ_section_title
;
 4-Aminopyridinium 4-aminobenzenesulfonate 4-ammoniobenzenesulfonate
 monohydrate
;
_journal_coeditor_code           CI2568
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o697
_journal_page_last               o698
_journal_paper_doi               10.1107/S1600536808006259
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac
'C5 H7 N2 +, C6 H6 N O3 S -, C6 H7 N O3 S, H2 O'
_chemical_formula_moiety
'C5 H7 N2 +, C6 H6 N O3 S -, C6 H7 N O3 S, H2 O'
_chemical_formula_sum            'C17 H22 N4 O7 S2'
_chemical_formula_weight         458.53
_chemical_name_systematic
;4-Aminopyridinium 4-aminobenzenesulfonate 4-ammoniobenzenesulfonate
 monohydrate
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 115.4150(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   24.9902(2)
_cell_length_b                   5.74750(10)
_cell_length_c                   15.19300(10)
_cell_measurement_reflns_used    6986
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      35.11
_cell_measurement_theta_min      2.73
_cell_volume                     1971.00(4)
_computing_cell_refinement       'APEX2 (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
;
SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2003)
;
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device_type
;
Bruker SMART APEXII CCD area-detector diffractometer
;
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0513
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            30055
_diffrn_reflns_theta_full        36.22
_diffrn_reflns_theta_max         36.22
_diffrn_reflns_theta_min         1.48
_exptl_absorpt_coefficient_mu    0.32
_exptl_absorpt_correction_T_max  0.9723
_exptl_absorpt_correction_T_min  0.8947
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.545
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             960
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.432
_refine_diff_density_min         -0.656
_refine_ls_abs_structure_details 'Flack (1983), 4029 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.01(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     272
_refine_ls_number_reflns         9157
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_gt           0.0483
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0544P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1136
_reflns_number_gt                7528
_reflns_number_total             9157
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ci2568.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               2217889
_cod_database_fobs_code          2217889