2-Hydroxy-3-(<i>p</i>-nitrobenzenesulfonylamino)propylammonium <i>p</i>-nitrobenzenesulfonate
Chan, Kannie Wai Yan; Wong, Wing Tak; Acta Crystallographica Section E 58 (2002) o1048–o1050; doi:10.1107/S1600536802015349

data_2201716
_publ_section_title
;
 2-Hydroxy-3-(<i>p</i>-nitrobenzenesulfonylamino)propylammonium
 <i>p</i>-nitrobenzenesulfonate
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1048
_journal_page_last               o1050
_journal_paper_doi               10.1107/S1600536802015349
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          'C9 H14 N3 O5 S 1+, C6 H4 N O5 S 1-'
_chemical_formula_moiety         'C9 H14 N3 O5 S 1+, C6 H4 N O5 S 1-'
_chemical_formula_sum            'C15 H18 N4 O10 S2'
_chemical_formula_weight         478.45
_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'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 103.170(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.7120(8)
_cell_length_b                   31.3920(10)
_cell_length_c                   9.8260(9)
_cell_measurement_reflns_used    46
_cell_measurement_temperature    298
_cell_measurement_theta_max      14
_cell_measurement_theta_min      2.5
_cell_volume                     2015.9(3)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT-Plus (Bruker, 1999)'
_computing_publication_material  TEXSAN
_computing_structure_refinement
'TEXSAN (Molecular Structure Corporation, 1992)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      298
_diffrn_measured_fraction_theta_max 27.5
_diffrn_measurement_device       'Bruker SMART CCD Area detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.049
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            12619
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         2.5
_diffrn_standard_refln_index_h   0
_diffrn_standard_refln_index_k   0
_diffrn_standard_refln_index_l   0
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.33
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.576
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             992.00
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.40
_refine_diff_density_min         -0.28
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.19
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         1992
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.053
_refine_ls_shift/su_max          <0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
'calc w = 1/[(\s)^2^(Fo)+(p/2)^2^(Fo)^2^] where P = 0.041'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.052
_reflns_number_gt                1992
_reflns_number_total             4629
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ya6126.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_site_thermal_displace_type' tag value 'Uij' was replaced with
'Uani' value 49 times.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C15 H18 N4 O10 S2 '
_cod_database_code               2201716