Thiaminium dipicrate
K. Anitha; S. Athimoolam; S. Natarajan; Acta Crystallographica Section E 62 (2006) o2324–o2326; doi:10.1107/S160053680601720X

data_2209240
_publ_section_title
;
 Thiaminium dipicrate
;
_journal_coeditor_code           LH2041
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2324
_journal_page_last               o2326
_journal_paper_doi               10.1107/S160053680601720X
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C12 H18 N4 O S 2+, 2C6 H2 N3 O7 -'
_chemical_formula_moiety         'C12 H18 N4 O S 2+, 2C6 H2 N3 O7 -'
_chemical_formula_sum            'C24 H22 N10 O15 S'
_chemical_formula_weight         722.58
_chemical_name_common            'Thiaminium dipicrate'
_chemical_name_systematic
;
Thiaminium dipicrate
;
_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                69.35(4)
_cell_angle_beta                 86.35(5)
_cell_angle_gamma                72.82(3)
_cell_formula_units_Z            2
_cell_length_a                   8.269(3)
_cell_length_b                   12.252(4)
_cell_length_c                   16.641(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      14.8
_cell_measurement_theta_min      10.4
_cell_volume                     1505.7(9)
_computing_cell_refinement       'CAD-4 EXPRESS'
_computing_data_collection       'CAD-4 EXPRESS (Enraf--Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  SHELXTL/PC
_computing_structure_refinement  SHELXTL/PC
_computing_structure_solution    'SHELXTL/PC (Bruker, 2000)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Nonius MACH3 sealed-tube'
_diffrn_measurement_method       \w--2\q
_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  0.02
_diffrn_reflns_av_sigmaI/netI    0.0586
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            6473
_diffrn_reflns_theta_full        25.0
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         2.58
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.200
_exptl_absorpt_correction_T_max  0.960
_exptl_absorpt_correction_T_min  0.946
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North <i>et al.</i>,  1968)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.594
_exptl_crystal_density_meas      1.59
_exptl_crystal_density_method
'flotation using a liquid mixture of bromoform and xylene'
_exptl_crystal_description       needle
_exptl_crystal_F_000             744
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.54
_refine_diff_density_min         -0.29
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.02
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     518
_refine_ls_number_reflns         5276
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.03
_refine_ls_R_factor_all          0.1634
_refine_ls_R_factor_gt           0.067
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1133P)^2^+0.9209P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1827
_refine_ls_wR_factor_ref         0.240
_reflns_number_gt                2399
_reflns_number_total             5276
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh2041.cif
_cod_data_source_block           I
_cod_original_cell_volume        1505.6(9)
_cod_database_code               2209240