Tris(2-amino-1,3-thiazolium) hydrogen sulfate sulfate monohydrate
Matulková, Irena; Němec, Ivan; Cihelka, Jaroslav; Pojarová, Michaela; Dušek, Michal; Acta Crystallographica Section E 67 (2011) o3216–o3217; doi:10.1107/S1600536811046010

data_2232974
_publ_section_title
;
 Tris(2-amino-1,3-thiazolium) hydrogen sulfate sulfate monohydrate
;
_journal_coeditor_code           VM2128
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3216
_journal_page_last               o3217
_journal_paper_doi               10.1107/S1600536811046010
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '3C3 H5 N2 S +, H S O4 -, S O4 2-, H2 O'
_chemical_formula_moiety         '3(C3 H5 N2 S +), H O4 S -, O4 S 2-, H2 O'
_chemical_formula_sum            'C9 H18 N6 O9 S5'
_chemical_formula_weight         514.59
_chemical_name_systematic
;
Tris(2-amino-1,3-thiazolium) hydrogen sulfate sulfate 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                90.00
_cell_angle_beta                 90.3853(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.64180(10)
_cell_length_b                   9.85490(10)
_cell_length_c                   17.42910(10)
_cell_measurement_reflns_used    19931
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      66.9020
_cell_measurement_theta_min      3.7938
_cell_volume                     1999.57(3)
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2010)'
_computing_data_collection       'CrysAlis PRO (Agilent, 2010)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2010)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 10.3784
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Agilent Xcalibur Atlas Gemini ultra'
_diffrn_measurement_method
;
  Rotation method data acquisition using \w
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'Enhance Ultra (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0404
_diffrn_reflns_av_sigmaI/netI    0.0175
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            25544
_diffrn_reflns_theta_full        67.01
_diffrn_reflns_theta_max         67.01
_diffrn_reflns_theta_min         4.55
_exptl_absorpt_coefficient_mu    5.890
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.13596
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2010)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.709
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1064
_exptl_crystal_size_max          0.5148
_exptl_crystal_size_mid          0.1474
_exptl_crystal_size_min          0.1001
_refine_diff_density_max         0.334
_refine_diff_density_min         -0.681
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         3558
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0299
_refine_ls_R_factor_gt           0.0290
_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^)+(0.0412P)^2^+1.5439P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0748
_refine_ls_wR_factor_ref         0.0754
_reflns_number_gt                3455
_reflns_number_total             3558
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            vm2128.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               2232974
_cod_database_fobs_code          2232974