Thiamin Thiothiazolone Acetone Solvate, C~12~H~16~N~4~OS~2~.0.5C~3~H~6~O
Shin, Whanchul; Lim, Byung Chul; Acta Crystallographica Section C 51 (1995) 315–318; doi:10.1107/S0108270194003811

data_2010461
_publ_section_title
;
 Thiamin Thiothiazolone Acetone Solvate,
 C~12~H~16~N~4~OS~2~.0.5C~3~H~6~O
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              315
_journal_page_last               318
_journal_paper_doi               10.1107/S0108270194003811
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C12 H16 N4 O S2 , 0,5C3 H6 O'
_chemical_formula_sum            'C14 H19 N4 O2 S2'
_chemical_formula_weight         325.46
_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
_cell_angle_alpha                90.
_cell_angle_beta                 106.04(2)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   13.800(6)
_cell_length_b                   7.4060(10)
_cell_length_c                   16.114(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      12.5
_cell_volume                     1582.8(8)
_diffrn_measurement_device       'Rigaku AFC-4'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.023
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2569
_diffrn_reflns_theta_max         61.5
_diffrn_standards_decay_%        'not significant'
_diffrn_standards_interval_count 50
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.306
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.366
_exptl_crystal_density_meas      1.37
_exptl_crystal_density_method    flotation
_exptl_crystal_description       tablet
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.29
_refine_diff_density_min         -0.41
_refine_ls_goodness_of_fit_obs   0.882
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_number_parameters     256
_refine_ls_number_reflns         1652
_refine_ls_R_factor_obs          0.052
_refine_ls_shift/esd_max         0.036
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F~o~) + 0.0068F~o~^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.058
_reflns_number_observed          1652
_reflns_number_total             2460
_reflns_observed_criterion       I>=3\s(I)
_cod_data_source_file            hr1001.cif
_cod_data_source_block           hr1001_structure_1_of_1
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^(F~o~) + 0.0068F~o~^2^]'
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~o~) +
0.0068F~o~^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2010461