3-Methoxyanilinium 3-carboxy-4-hydroxybenzenesulfonate dihydrate
Graham Smith; Urs D. Wermuth; Peter C. Healy; Acta Crystallographica Section E 62 (2006) o2313–o2315; doi:10.1107/S1600536806017090

data_2209105
_publ_section_title
;
 3-Methoxyanilinium 3-carboxy-4-hydroxybenzenesulfonate dihydrate
;
_journal_coeditor_code           BT2078
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2313
_journal_page_last               o2315
_journal_paper_doi               10.1107/S1600536806017090
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C7 H5 O6 S - , C7 H10 N O + , 2H2 O'
_chemical_formula_moiety         'C7 H5 O6 S - , C7 H10 N O + , 2H2 O'
_chemical_formula_sum            'C14 H19 N O9 S'
_chemical_formula_weight         377.37
_chemical_name_common
'3-methoxyanilinium 5-sulfosalicylate dihydrate'
_chemical_name_systematic
;
3-methoxyanilinium 3-carboxy-4-hydroxybenzenesulfonate dihydrate
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'SHELXL97 (Sheldrick, 1997) '
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.1911(6)
_cell_length_b                   12.1574(12)
_cell_length_c                   18.7595(12)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      17.42
_cell_measurement_theta_min      13.14
_cell_volume                     1640.1(2)
_computing_cell_refinement
;
MSC/AFC Diffractmeter Control Software
;
_computing_data_collection
;
MSC/AFC Diffractmeter 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    'SIR92 (Altomare <i>et al.</i>,  1994)'
_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  0.0223
_diffrn_reflns_av_sigmaI/netI    0.0465
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2366
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         3.29
_diffrn_standards_decay_%        0.93
_diffrn_standards_interval_time  150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.248
_exptl_absorpt_correction_T_max  0.9638
_exptl_absorpt_correction_T_min  0.8988
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
'(TEXSAN for Windows; Molecular Structure Corporation, 1999)'
_exptl_crystal_colour            'pale brown'
_exptl_crystal_density_diffrn    1.528
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             792
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.276
_refine_diff_density_min         -0.352
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   -0.13(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.843
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         1943
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.843
_refine_ls_R_factor_all          0.0690
_refine_ls_R_factor_gt           0.0371
_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^+2.5948P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0969
_refine_ls_wR_factor_ref         0.1294
_reflns_number_gt                1462
_reflns_number_total             1943
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt2078.cif
_cod_data_source_block           I
_cod_database_code               2209105
_cod_database_fobs_code          2209105