The 1:1 proton-transfer compound of sulfanilamide with 3,5-dinitrosalicylic acid
Graham Smith; Urs D. Wermuth; Jonathan M. White; Acta Crystallographica Section E 57 (2001) o1036–o1038; doi:10.1107/S1600536801016841

data_2200645
_publ_section_title
;
 The 1:1 proton-transfer compound of sulfanilamide with
 3,5-dinitrosalicylic acid
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1036
_journal_page_last               o1038
_journal_paper_doi               10.1107/S1600536801016841
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          'C7 H3 N2 O7 1+, C6 H9 N2 O2 S 1-'
_chemical_formula_moiety         'C7 H3 N2 O7 1+, C6 H9 N2 O2 S 1-'
_chemical_formula_sum            'C13 H12 N4 O9 S'
_chemical_formula_weight         400.33
_chemical_melting_point          472.5(15)
_chemical_name_common
'4-aminobenzenesulfonamide 3,5-dinitrosalicylate'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                90.770(10)
_cell_angle_beta                 99.736(9)
_cell_angle_gamma                95.700(10)
_cell_formula_units_Z            2
_cell_length_a                   7.0167(9)
_cell_length_b                   9.1370(10)
_cell_length_c                   12.4300(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      12
_cell_volume                     781.17(15)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'PROCESS DATA (Gable et al., 1994)'
_computing_molecular_graphics    'PLATON for Windows (Spek, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full .999
_diffrn_measured_fraction_theta_max .999
_diffrn_measurement_device_type  'Nonius CAD-4'
_diffrn_measurement_method       \w--2\q
_diffrn_radiation_monochromator  'graphite '
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           ' MoK\a '
_diffrn_radiation_wavelength     .71069
_diffrn_reflns_av_R_equivalents  .0098
_diffrn_reflns_av_sigmaI/netI    .0204
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            3867
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         2.24
_diffrn_standards_decay_%        5.0
_diffrn_standards_interval_time  160
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .271
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.702
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             412
_exptl_crystal_size_max          .35
_exptl_crystal_size_mid          .25
_exptl_crystal_size_min          .20
_refine_diff_density_max         .39
_refine_diff_density_min         -.35
_refine_ls_extinction_coef       .008(2)
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.05
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     293
_refine_ls_number_reflns         3575
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.05
_refine_ls_R_factor_all          .045
_refine_ls_R_factor_gt           .037
_refine_ls_shift/su_max          .006
_refine_ls_shift/su_mean         <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0482P)^2^+0.3779P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .098
_reflns_number_gt                3080
_reflns_number_total             3575
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ci6068.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '471--474 ' was changed to
'472.5(15)' - the average value was taken and precision was
estimated.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_chemical_melting_point' value '471--474 ' was changed to
'472.5(15)' - the average value was taken and precision was
estimated.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2200645
_cod_database_fobs_code          2200645