Two salts of 5-sulfosalicylic acid and 3-aminopyridine
Meng, Xiang-Gao; Zhou, Chun-Shan; Wang, Li; Liu, Chang-Lin; Acta Crystallographica Section C 63 (2007) o667–o670; doi:10.1107/S0108270107047270

data_2016224
_publ_section_title
;
 Two salts of 5-sulfosalicylic acid and 3-aminopyridine
;
_journal_coeditor_code           AV3101
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o667
_journal_page_last               o670
_journal_paper_doi               10.1107/S0108270107047270
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C5 H7 N2 + , C7 H5 O6 S - , H2 O'
_chemical_formula_moiety         'C5 H7 N2 + , C7 H5 O6 S - , H2 O'
_chemical_formula_sum            'C12 H14 N2 O7 S'
_chemical_formula_weight         330.31
_chemical_name_systematic
;
3-aminopyrimidinium 3-carboxy-4-hydroxybenzenesulfonate monohydrate
;
_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
_cell_angle_alpha                80.2850(10)
_cell_angle_beta                 74.4340(10)
_cell_angle_gamma                82.7180(10)
_cell_formula_units_Z            2
_cell_length_a                   7.1447(4)
_cell_length_b                   8.4120(5)
_cell_length_c                   12.3958(7)
_cell_measurement_reflns_used    1046
_cell_measurement_temperature    299(2)
_cell_measurement_theta_max      25.65
_cell_measurement_theta_min      3.86
_cell_volume                     704.78(7)
_computing_cell_refinement       'SMART (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2001)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       '0.3\% wide \w exposures'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine focus sealed Siemens Mo tube'
_diffrn_radiation_type           'Mo k\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0223
_diffrn_reflns_av_sigmaI/netI    0.0239
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7356
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.72
_exptl_absorpt_coefficient_mu    0.268
_exptl_absorpt_correction_T_max  0.9685
_exptl_absorpt_correction_T_min  0.9238
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.557
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             344
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.655
_refine_diff_density_min         -0.353
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     220
_refine_ls_number_reflns         2773
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0517
_refine_ls_R_factor_gt           0.0487
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.1099P)^2^+0.0665P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1425
_refine_ls_wR_factor_ref         0.1459
_reflns_number_gt                2507
_reflns_number_total             2773
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            av3101.cif
_cod_data_source_block           I
_cod_database_code               2016224
_cod_database_fobs_code          2016224