Layered structures in proton-transfer compounds of 5-sulfosalicylic acid with the aromatic polyamines 2,6-diaminopyridine and 1,4-phenylenediamine
Graham Smith; Urs D. Wermuth; Peter C. Healy; Acta Crystallographica Section C 61 (2005) o555–o558; doi:10.1107/S010827010502439X

data_2015094
_publ_section_title
;
 Layered structures in proton-transfer compounds of 5-sulfosalicylic
 acid with the aromatic polyamines 2,6-diaminopyridine and
 1,4-phenylenediamine
;
_journal_coeditor_code           TA1503
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o555
_journal_page_last               o558
_journal_paper_doi               10.1107/S010827010502439X
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C6 H10 N2 2+, C7 H4 O6 S 2-'
_chemical_formula_moiety         'C6 H10 N2 2+, C7 H4 O6 S 2-'
_chemical_formula_sum            'C13 H14 N2 O6 S'
_chemical_formula_weight         326.32
_chemical_melting_point          ' greater than 555 K '
_chemical_name_common            '1,4-phenylenediaminium 5-sulfosalicylate'
_chemical_name_systematic
;
1,4-phenylenediaminium 3-carboxylato-4-hydroxybenzenesolfonate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'SHELXL97 (Sheldrick, 1997)'
_cell_angle_alpha                84.618(14)
_cell_angle_beta                 97.698(16)
_cell_angle_gamma                102.879(14)
_cell_formula_units_Z            2
_cell_length_a                   6.9800(14)
_cell_length_b                   9.1573(15)
_cell_length_c                   10.849(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      17.2
_cell_measurement_theta_min      12.7
_cell_volume                     668.4(2)
_computing_cell_refinement
;
MSC/AFC Diffractometer Control Software
;
_computing_data_collection
;
MSC/AFC Diffractometer Control Software (Molecular Structure Corporation,
1999)
;
_computing_data_reduction
;
TeXsan for Windows (Molecular Structure Corporation, 1999)
;
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  PLATON
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      297(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku AFC 7R'
_diffrn_measurement_method       \w--2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           'MoK\a '
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0341
_diffrn_reflns_av_sigmaI/netI    0.0284
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -3
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            3477
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.87
_diffrn_standards_decay_%        0.83
_diffrn_standards_interval_time  150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.277
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'pale brown'
_exptl_crystal_density_diffrn    1.621
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             340
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.280
_refine_diff_density_min         -0.297
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.826
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     227
_refine_ls_number_reflns         3067
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.826
_refine_ls_R_factor_all          0.0459
_refine_ls_R_factor_gt           0.0395
_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^)+(0.1P)^2^+2.7752P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1014
_refine_ls_wR_factor_ref         0.1113
_reflns_number_gt                2678
_reflns_number_total             3067
_reflns_threshold_expression     F^2^>2\s(F^2^)
_cod_data_source_file            ta1503.cif
_cod_data_source_block           II
_cod_database_code               2015094
_cod_database_fobs_code          2015094