<i>S</i>-2-Amino-5-(dimethylammonio)phenyl sulfothioate
Pavlović, Gordana; Racané, Livio; Tralić-Kulenović, Vesna; Acta Crystallographica Section E 65 (2009) o1215–; doi:10.1107/S1600536809016158

data_2222086
_publ_section_title
;
 <i>S</i>-2-Amino-5-(dimethylammonio)phenyl sulfothioate
;
_journal_coeditor_code           KP2216
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1215
_journal_paper_doi               10.1107/S1600536809016158
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C8 H12 N2 O3 S2'
_chemical_formula_moiety         'C8 H12 N2 O3 S2'
_chemical_formula_sum            'C8 H12 N2 O3 S2'
_chemical_formula_weight         248.32
_chemical_name_systematic
;
<i>S</i>-2-amino-5-(dimethylammonio)phenyl sulfothioate
;
_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                90.00
_cell_angle_beta                 95.0766(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.05930(10)
_cell_length_b                   7.36510(10)
_cell_length_c                   12.23120(10)
_cell_measurement_reflns_used    4267
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      76.0715
_cell_measurement_theta_min      3.6238
_cell_volume                     1082.089(19)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2008)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2008)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2008)'
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 1997) and
Mercury (Macrae <i>et al.</i>,  2008)
;
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXL97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 10.4323
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type
;\k geometry Xcalibur Nova diffractometer with enhance (Cu) X-ray source
and Onyx CCD
;
_diffrn_measurement_method       'Enhance (Cu) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0154
_diffrn_reflns_av_sigmaI/netI    0.0145
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            5132
_diffrn_reflns_theta_full        74.95
_diffrn_reflns_theta_max         74.95
_diffrn_reflns_theta_min         4.94
_exptl_absorpt_coefficient_mu    4.408
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.62815
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis RED; Oxford Diffraction, 2008)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.524
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             520
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.29
_refine_diff_density_max         0.331
_refine_diff_density_min         -0.185
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     150
_refine_ls_number_reflns         2153
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0352
_refine_ls_R_factor_gt           0.0335
_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^)+(0.0551P)^2^+0.3077P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0900
_refine_ls_wR_factor_ref         0.0915
_reflns_number_gt                2006
_reflns_number_total             2153
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            kp2216.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2222086
_cod_database_fobs_code          2222086