Diprotonation of taurine: 2-[dihydroxy(oxo)sulfanyliumyl]ethanaminium bis[hexafluoroarsenate(V)].
Bockmair, Valentin; Klöck, Andreas; Hollenwäger, Dirk; Kornath, Andreas J.; Acta crystallographica. Section C, Structural chemistry 80 (2024) –; doi:10.1107/S2053229624010489

data_2312691
_publ_section_title
;
 Diprotonation of taurine: 2-[dihydroxy(oxo)sulfanyliumyl]ethanaminium
 bis[hexafluoroarsenate(V)].
;
_journal_coeditor_code           WV3016
_journal_issue                   12
_journal_name_full
'Acta crystallographica. Section C, Structural chemistry'
_journal_paper_doi               10.1107/S2053229624010489
_journal_volume                  80
_journal_year                    2024
_chemical_formula_iupac          '(C2 H9 N O3 S) [As F6]2'
_chemical_formula_moiety         'C2 H9 N O3 S 2+, 2(As F6 -)'
_chemical_formula_sum            'C2 H9 As2 F12 N O3 S'
_chemical_formula_weight         505.00
_chemical_name_systematic
;
2-[Dihydroxy(oxo)sulfanyliumyl]ethanaminium bis[hexafluoridoarsenate(V)]
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2019/3
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.7110(5)
_cell_length_b                   9.7629(4)
_cell_length_c                   13.5461(6)
_cell_measurement_reflns_used    4191
_cell_measurement_temperature    112(2)
_cell_measurement_theta_max      31.9100
_cell_measurement_theta_min      2.0600
_cell_volume                     1284.27(10)
_computing_cell_refinement
;
CrysAlis PRO (Rigaku OD, 2020)
;
_computing_data_collection
;
CrysAlis PRO (Rigaku OD, 2020)
;
_computing_data_reduction
;
CrysAlis PRO (Rigaku OD, 2020)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012)
;
_computing_publication_material
;
PLATON (Spek, 2020)
;
_computing_structure_refinement
;
SHELXL2019 (Sheldrick, 2015<i>b</i>)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015<i>a</i>)
;
_diffrn_ambient_temperature      112(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9809
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'CCD camera on \k-goniostat'
_diffrn_measurement_device_type  'Rigaku OD Xcalibur with a Sapphire3'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0440
_diffrn_reflns_av_unetI/netI     0.0516
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            13161
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.503
_diffrn_reflns_theta_min         2.572
_diffrn_source_current           40
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    5.524
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.28076
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Rigaku OD, 2020)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.612
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             968
_exptl_crystal_size_max          0.449
_exptl_crystal_size_mid          0.101
_exptl_crystal_size_min          0.062
_refine_diff_density_max         0.756
_refine_diff_density_min         -0.614
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 1283 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons <i>et al.</i>,  2013)
;
_refine_ls_abs_structure_Flack   0.005(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         3910
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.0445
_refine_ls_R_factor_gt           0.0344
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0258P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0591
_refine_ls_wR_factor_ref         0.0617
_reflns_number_gt                3424
_reflns_number_total             3910
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wv3016.cif
_cod_data_source_block           I
_cod_database_code               2312691
_shelx_estimated_absorpt_t_min   0.191
_shelx_estimated_absorpt_t_max   0.726
_shelx_hkl_checksum              97766
_shelx_res_checksum              36116