(2-Hydroxyethyl)(propyl)azanium 2-[(2-carboxyphenyl)disulfanyl]benzoate monohydrate
Broker, Grant A.; Tiekink, Edward R. T.; Acta Crystallographica Section E 66 (2010) o748–; doi:10.1107/S1600536810007658

data_2225638
_publ_section_title
;
 (2-Hydroxyethyl)(propyl)azanium
 2-[(2-carboxyphenyl)disulfanyl]benzoate monohydrate
;
_journal_coeditor_code           PB2024
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o748
_journal_paper_doi               10.1107/S1600536810007658
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C5 H14 N O +, C14 H9 O4 S2 -, H2 O'
_chemical_formula_moiety         'C5 H14 N O +, C14 H9 O4 S2 -, H2 O'
_chemical_formula_sum            'C19 H25 N O6 S2'
_chemical_formula_weight         427.52
_chemical_name_systematic
;
(2-Hydroxyethyl)(propyl)azanium 2-[(2-carboxyphenyl)disulfanyl]benzoate
monohydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90
_cell_angle_beta                 99.58(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.1207(16)
_cell_length_b                   17.714(4)
_cell_length_c                   14.483(3)
_cell_measurement_reflns_used    6664
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      30.5
_cell_measurement_theta_min      3.4
_cell_volume                     2054.3(8)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC, 2005)'
_computing_data_collection       'CrystalClear (Rigaku/MSC, 2005)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC, 2005)'
_computing_molecular_graphics
'ORTEPII (Johnson, 1976) and DIAMOND (Brandenburg, 2006)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Rigaku AFC12\K/SATURN724'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.051
_diffrn_reflns_av_sigmaI/netI    0.047
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            12346
_diffrn_reflns_theta_full        25.0
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         3.4
_diffrn_standards_decay_%        '< 1'
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.295
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.803
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.382
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             904
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.11
_refine_diff_density_min         -0.43
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.17
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     265
_refine_ls_number_reflns         3600
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.17
_refine_ls_R_factor_all          0.074
_refine_ls_R_factor_gt           0.068
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_max_lt       0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0515P)^2^+2.9819P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.151
_refine_ls_wR_factor_ref         0.155
_reflns_number_gt                3316
_reflns_number_total             3600
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            pb2024.cif
_cod_data_source_block           I
_cod_original_cell_volume        2054.3(7)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2225638
_cod_database_fobs_code          2225638