Hydrogen-bonded assemblies in the molecular crystals of 2,2'-thiodiacetic acid with ethylenediamine and <i>o</i>-phenylenediamine
Gomathi, V.; Theivarasu, C.; Acta Crystallographica Section C 73 (2017) 97–103; doi:10.1107/S2053229617000559

data_2020730
_publ_section_title
;
 Hydrogen-bonded assemblies in the molecular crystals of 2,2'-thiodiacetic
 acid with ethylenediamine and <i>o</i>-phenylenediamine
;
_journal_coeditor_code           QS3058
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              97
_journal_page_last               103
_journal_paper_doi               10.1107/S2053229617000559
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          'C6 H9 N2 +, C4 H5 O4 S -'
_chemical_formula_moiety         'C6 H9 N2 +, C4 H5 O4 S -'
_chemical_formula_sum            'C10 H14 N2 O4 S'
_chemical_formula_weight         258.29
_chemical_name_systematic
;
2-Aminoanilinium 2-(carboxymethylsulfanyl)acetate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 92.978(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.9006(4)
_cell_length_b                   12.9808(10)
_cell_length_c                   18.9837(15)
_cell_measurement_reflns_used    2643
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.02
_cell_measurement_theta_min      3.13
_cell_volume                     1205.99(17)
_computing_cell_refinement
;
APEX2 and SAINT (Bruker, 2004)
;
_computing_data_collection
;
APEX2 (Bruker, 2004)
;
_computing_data_reduction
;
SAINT and XPREP (Bruker, 2004)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012) and Mercury (Bruno <i>et al.</i>,
2002)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SIR92 (Altomare <i>et al.</i>,  1992)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD'
_diffrn_measurement_method       '\w and \f scan'
_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  0.0719
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            11771
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         2.148
_exptl_absorpt_coefficient_mu    0.274
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6026
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2004)
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.423
_exptl_crystal_description       Needle
_exptl_crystal_F_000             544
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.250
_refine_diff_density_max         0.184
_refine_diff_density_min         -0.265
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.945
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     184
_refine_ls_number_reflns         2084
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      0.943
_refine_ls_R_factor_all          0.0889
_refine_ls_R_factor_gt           0.0457
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0376P)^2^+0.6293P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0808
_refine_ls_wR_factor_ref         0.0992
_reflns_number_gt                1323
_reflns_number_total             2084
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            qs3058sup1.cif
_cod_data_source_block           TDAOPHEN
_cod_database_code               2020730
_cod_database_fobs_code          2020730
_shelx_estimated_absorpt_t_min   0.910
_shelx_estimated_absorpt_t_max   0.935
_shelx_hkl_checksum              40867
_shelx_res_checksum              29780