Thiamin acetate, C~12~H~17~N~4~OS^+^.C~2~H~3~O~2~^{-^}
Casas, J.S.; Castiñeiras, A.; Couce, M.D.; Sordo, J.; Varela, J.M.; Acta Crystallographica Section C 50 (1994) 1265–1267; doi:10.1107/S0108270193012466

data_2009948
_publ_section_title
;
 Thiamin acetate, C~12~H~17~N~4~OS^+^.C~2~H~3~O~2~^{-^}
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1265
_journal_page_last               1267
_journal_paper_doi               10.1107/S0108270193012466
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C14 H20 N4 O3 S'
_chemical_formula_weight         324.40
_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_type_scat_source           'IntTabIV Tables 2.2B and 2.3.1'
_cell_angle_alpha                90.
_cell_angle_beta                 97.620
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   6.5620(10)
_cell_length_b                   12.2960(10)
_cell_length_c                   18.5700(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      12
_cell_measurement_theta_min      5
_cell_volume                     1485.1(3)
_computing_data_collection       'CAD-4 Software  (Enraf-Nonius, 1989)'
_computing_data_reduction        'SDP-VAX, Version 3.0 (1986) (Frenz, 1978)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1971)'
_computing_structure_refinement  SDP-VAX
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.70930
_diffrn_reflns_av_R_equivalents  0.026
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            3312
_diffrn_reflns_theta_max         26
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.226
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.71
_exptl_absorpt_correction_type   'empirical (Walker & Stuart, 1983)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.451
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.80
_refine_diff_density_min         -0.87
_refine_ls_extinction_coef       5.17E-7
_refine_ls_extinction_method     'Zachariasen (1963)'
_refine_ls_goodness_of_fit_obs   1.59
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     200
_refine_ls_number_reflns         1821
_refine_ls_R_factor_obs          0.069
_refine_ls_shift/esd_max         0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.075
_reflns_number_observed          1821
_reflns_number_total             2772
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            ha1060.cif
_cod_data_source_block           ha1060_structure_1_of_1
_cod_depositor_comments
;
 Marking attached hydrogen comments.

 Antanas Vaitkus,
 2017-03-25

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^(F)]' was changed to
'calc'. New tag '_refine_ls_weighting_details' was created. The value
of the new tag was set to 'w = 1/[\s^2^(F)]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1485.7(2)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C14 H20 N4 O3 S1'
_cod_database_code               2009948