<i>S</i>-5-Amino-2-(dimethylammonio)phenyl sulfothioate
Pavlović, Gordana; Racané, Livio; Tralić-Kulenović, Vesna; Acta Crystallographica Section E 65 (2009) o1263–o1264; doi:10.1107/S1600536809016912

data_2221903
_publ_section_title
;
 <i>S</i>-5-Amino-2-(dimethylammonio)phenyl sulfothioate
;
_journal_coeditor_code           BG2255
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1263
_journal_page_last               o1264
_journal_paper_doi               10.1107/S1600536809016912
_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>-5-amino-2-(dimethylammonio)phenyl sulfothioate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                93.474(2)
_cell_angle_beta                 101.0918(19)
_cell_angle_gamma                93.0199(19)
_cell_formula_units_Z            8
_cell_length_a                   10.4173(2)
_cell_length_b                   14.1160(4)
_cell_length_c                   15.3048(4)
_cell_measurement_reflns_used    16121
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      34.9376
_cell_measurement_theta_min      4.0686
_cell_volume                     2199.72(10)
_computing_cell_refinement
;
CrysAlis RED (Oxford Diffraction, 2006)
;
_computing_data_collection
;
CrysAlis CCD (Oxford Diffraction, 2006)
;
_computing_data_reduction
;
CrysAlis RED (Oxford Diffraction, 2006)
;
_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_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Enhance (Mo) X-ray Source'
_diffrn_measurement_method       \w-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  0.0285
_diffrn_reflns_av_sigmaI/netI    0.0350
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            39152
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         4.08
_diffrn_standards_decay_%        2
_diffrn_standards_interval_count '1 ref frame per 50 dc frames'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.473
_exptl_absorpt_correction_T_max  0.88
_exptl_absorpt_correction_T_min  0.66
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED (Oxford Diffraction, 2006).
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.500
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1040
_exptl_crystal_size_max          0.67
_exptl_crystal_size_mid          0.44
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.965
_refine_diff_density_min         -0.335
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     585
_refine_ls_number_reflns         9530
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.962
_refine_ls_R_factor_all          0.0710
_refine_ls_R_factor_gt           0.0473
_refine_ls_shift/su_max          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^)+(0.0861P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1160
_refine_ls_wR_factor_ref         0.1310
_reflns_number_gt                6061
_reflns_number_total             9530
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bg2255.cif
_cod_data_source_block           I
_cod_original_cell_volume        2199.73(10)
_cod_database_code               2221903
_cod_database_fobs_code          2221903