2-Amino-1,3-thiazolium dihydrogen phosphate
Matulková, Irena; Cihelka, Jaroslav; Němec, Ivan; Pojarová, Michaela; Dušek, Michal; Acta Crystallographica Section E 67 (2011) o3410–o3411; doi:10.1107/S160053681104935X

data_2232791
_publ_section_title
;
 2-Amino-1,3-thiazolium dihydrogen phosphate
;
_journal_coeditor_code           IM2339
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3410
_journal_page_last               o3411
_journal_paper_doi               10.1107/S160053681104935X
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C3 H5 N2 S +, H2 P O4 -'
_chemical_formula_moiety         'C3 H5 N2 S +, H2 O4 P -'
_chemical_formula_sum            'C3 H7 N2 O4 P S'
_chemical_formula_weight         198.14
_chemical_name_common            '2-aminothiazolium (1+) dihydrogen phosphate'
_chemical_name_systematic
;
2-Amino-1,3-thiazolium dihydrogen phosphate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 90.680(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.7581(2)
_cell_length_b                   9.8826(2)
_cell_length_c                   8.27940(10)
_cell_measurement_reflns_used    6931
_cell_measurement_temperature    120.0
_cell_measurement_theta_max      66.7487
_cell_measurement_theta_min      4.4704
_cell_volume                     798.37(2)
_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, 2003)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120.0
_diffrn_detector_area_resol_mean 10.3874
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Agilent Xcalibur Atlas Gemini ultra'
_diffrn_measurement_method
'Rotation method data acquisition using \w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'Enhance Ultra (Cu) X-ray Source'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0246
_diffrn_reflns_av_sigmaI/netI    0.0133
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            7670
_diffrn_reflns_theta_full        66.85
_diffrn_reflns_theta_max         66.85
_diffrn_reflns_theta_min         4.53
_exptl_absorpt_coefficient_mu    5.354
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.45274
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2010)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.648
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             408
_exptl_crystal_size_max          0.4704
_exptl_crystal_size_mid          0.1738
_exptl_crystal_size_min          0.1340
_refine_diff_density_max         0.304
_refine_diff_density_min         -0.368
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     100
_refine_ls_number_reflns         1419
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0273
_refine_ls_R_factor_gt           0.0269
_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^)+(0.0339P)^2^+0.5451P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0692
_refine_ls_wR_factor_ref         0.0695
_reflns_number_gt                1389
_reflns_number_total             1419
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            im2339.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2232791
_cod_database_fobs_code          2232791