A dianionic 5-sulfonatosalicylate species in the proton-transfer compound bis(benzylaminium) 3-carboxylato-4-hydroxybenzenesulfonate
Graham Smith; Urs D. Wermuth; Peter C. Healy; Acta Crystallographica Section E 62 (2006) o1863–o1865; doi:10.1107/S160053680601227X

data_2208802
_publ_section_title
;
 A dianionic 5-sulfonatosalicylate species in the proton-transfer
 compound bis(benzylaminium) 3-carboxylato-4-hydroxybenzenesulfonate
;
_journal_coeditor_code           BT2047
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1863
_journal_page_last               o1865
_journal_paper_doi               10.1107/S160053680601227X
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '2C7 H10 N +, C7 H4 O6 S 2-'
_chemical_formula_moiety         '2C7 H10 N +, C7 H4 O6 S 2-'
_chemical_formula_sum            'C21 H24 N2 O6 S'
_chemical_formula_weight         432.48
_chemical_melting_point          304.6(10)
_chemical_name_common            'bis(benzylaminium) 5-sulfosalicylate'
_chemical_name_systematic
;
bis(benzylaminium) 3-carboxylato-4-hydroxybenzenesulfonate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                90.00
_cell_angle_beta                 90.111(14)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   24.686(5)
_cell_length_b                   5.144(2)
_cell_length_c                   32.705(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      16.3
_cell_measurement_theta_min      10.1
_cell_volume                     4153(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    'SIR92 (Altomare <i>et al.</i>,  1994)'
_diffrn_ambient_temperature      297(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0323
_diffrn_reflns_av_sigmaI/netI    0.1100
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            5249
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.99
_diffrn_standards_decay_%        2.3
_diffrn_standards_interval_time  150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.197
_exptl_absorpt_correction_T_max  0.9654
_exptl_absorpt_correction_T_min  0.9343
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
'(TEXSAN; Molecular Structure Corporation, 1999)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.383
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1824
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.310
_refine_diff_density_min         -0.376
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.868
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     299
_refine_ls_number_reflns         4768
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.868
_refine_ls_R_factor_all          0.1467
_refine_ls_R_factor_gt           0.0475
_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^)+(0.1P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1255
_refine_ls_wR_factor_ref         0.1718
_reflns_number_gt                2396
_reflns_number_total             4768
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt2047.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '303.6--305.6' was changed to
'304.6(10)' - 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 '303.6--305.6' was changed to
'304.6(10)' - 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_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2208802
_cod_database_fobs_code          2208802