Interaction of thiamine with anions in the triclinic form of thiamine iodide: 3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium iodide 1.25-hydrate
Li, Shu-Qiang; Hu, Ning-Hai; Acta Crystallographica Section C 66 (2010) o581–o584; doi:10.1107/S0108270110043325

data_2017881
_publ_section_title
;
 Interaction of thiamine with anions in the triclinic form of thiamine
 iodide:
 3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium
 iodide 1.25-hydrate
;
_journal_coeditor_code           FA3240
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o581
_journal_page_last               o584
_journal_paper_doi               10.1107/S0108270110043325
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C12 H17 N4 O S + , I - , 1.25H2 O'
_chemical_formula_moiety         'C12 H17 N4 O S +, I -, 1.25(H2 O)'
_chemical_formula_sum            'C12 H19.5 I N4 O2.25 S'
_chemical_formula_weight         414.78
_chemical_name_common            'thiamiine iodide'
_chemical_name_systematic
;
3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-hydroxyethyl)-4-methyl-
1,3-thiazol-3-ium iodide 1.25-hydrate
;
_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           SHELXL97
_cell_angle_alpha                104.9000(10)
_cell_angle_beta                 100.968(2)
_cell_angle_gamma                115.1290(10)
_cell_formula_units_Z            4
_cell_length_a                   11.9437(10)
_cell_length_b                   12.5913(12)
_cell_length_c                   13.8768(13)
_cell_measurement_reflns_used    4302
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.00
_cell_measurement_theta_min      2.52
_cell_volume                     1715.6(3)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'SMART (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008) and DIAMOND (Brandenburg, 1999)
;
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker APEX CCD area-detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0145
_diffrn_reflns_av_sigmaI/netI    0.0289
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            9403
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.62
_exptl_absorpt_coefficient_mu    1.997
_exptl_absorpt_correction_T_max  0.9068
_exptl_absorpt_correction_T_min  0.6792
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.606
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             826
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.623
_refine_diff_density_min         -0.977
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     418
_refine_ls_number_reflns         6271
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.102
_refine_ls_R_factor_all          0.0627
_refine_ls_R_factor_gt           0.0527
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0816P)^2^+2.7224P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1473
_refine_ls_wR_factor_ref         0.1563
_reflns_number_gt                5141
_reflns_number_total             6271
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fa3240.cif
_cod_data_source_block           I
_cod_original_formula_sum        'C12 H19.50 I N4 O2.25 S'
_cod_database_code               2017881
_cod_database_fobs_code          2017881