Interactions of thiamine with anions. Structure of thiamine dithiocyanate
Hu, N.-H.; Zhang, S.-L.; Acta Crystallographica Section C 49 (1993) 1178–1180; doi:10.1107/S0108270192012630

data_2001628
_publ_section_title
;
 Interactions of thiamine with anions. Structure of thiamine
 dithiocyanate
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1178
_journal_page_last               1180
_journal_paper_doi               10.1107/S0108270192012630
_journal_volume                  49
_journal_year                    1993
_chemical_formula_moiety         'C12 H18 N4 O S 2+,2S C N 1-'
_chemical_formula_sum            'C14 H18 N6 O S3'
_chemical_formula_weight         382.52
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   8.0290(10)
_cell_length_b                   23.091(5)
_cell_length_c                   20.110(5)
_cell_measurement_reflns_used    22
_cell_measurement_temperature    295
_cell_measurement_theta_max      9.7
_cell_measurement_theta_min      3.8
_cell_volume                     3728.3(13)
_diffrn_measurement_device       'Nicolet R3m/E'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.007
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2992
_diffrn_reflns_theta_max         24
_diffrn_standards_decay_%        <2.5
_diffrn_standards_interval_count 98
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.40
_exptl_absorpt_correction_T_max  0.95
_exptl_absorpt_correction_T_min  0.89
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.363
_exptl_crystal_density_meas      1.361
_exptl_crystal_density_method    'flotation in cyclohexane and chloroform'
_exptl_crystal_description       Tabular
_exptl_crystal_size_max          0.58
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.25
_refine_diff_density_min         -0.31
_refine_ls_goodness_of_fit_obs   1.91
_refine_ls_number_parameters     217
_refine_ls_number_reflns         1963
_refine_ls_R_factor_obs          0.052
_refine_ls_shift/esd_max         0.01
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_obs         0.047
_reflns_number_observed          1963
_reflns_number_total             2925
_reflns_observed_criterion       F~o~>3\s(F~o~)
_cod_data_source_file            oh1007.cif
_cod_data_source_block           oh1007_structure_1_of_1
_cod_original_cell_volume        3728.0(10)
_cod_database_code               2001628