A 1:1 Adduct of 4,6-Dimethylpyrimidine-2(1<i>H</i>)-thione and Thiourea
Seth, S.; Sur, H.; Acta Crystallographica Section C 51 (1995) 487–489; doi:10.1107/S0108270194009236

data_2003281
_publ_section_title
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 A 1:1 Adduct of 4,6-Dimethylpyrimidine-2(1<i>H</i>)-thione and
 Thiourea
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_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              487
_journal_page_last               489
_journal_paper_doi               10.1107/S0108270194009236
_journal_volume                  51
_journal_year                    1995
_chemical_compound_source        Synthesis
_chemical_formula_moiety         'C6 H8 N2 S1,C1 H4 N2 S1'
_chemical_formula_sum            'C7 H12 N4 S2'
_chemical_formula_weight         216.32
_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_type_scat_source           IntTabIV
_cell_angle_alpha                88.26(4)
_cell_angle_beta                 112.69(2)
_cell_angle_gamma                92.23(4)
_cell_formula_units_Z            2
_cell_length_a                   7.511(3)
_cell_length_b                   9.468(5)
_cell_length_c                   8.142(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295
_cell_measurement_theta_max      17.8
_cell_measurement_theta_min      10.4
_cell_volume                     533.7(4)
_diffrn_measurement_device       'Enraf-Nonius CAD-4F'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.025
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1975
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        3.1
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.46
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'Reddish brown'
_exptl_crystal_density_diffrn    1.346
_exptl_crystal_density_meas      1.36
_exptl_crystal_description       Plate
_exptl_crystal_size_max          0.125
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.025
_refine_diff_density_max         0.1
_refine_diff_density_min         -0.2
_refine_ls_extinction_coef       0.001(1)
_refine_ls_extinction_method     SHELX76
_refine_ls_goodness_of_fit_obs   1.13
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     167
_refine_ls_number_reflns         1463
_refine_ls_R_factor_obs          0.034
_refine_ls_shift/esd_max         0.07
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 2.1521/[\s^2^(F~o~) + 0.000148F~o~^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.038
_reflns_number_observed          1463
_reflns_number_total             1794
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            mu1121.cif
_cod_data_source_block           mu1121a
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value ' w = 2.1521/[\s^2^(F~o~) +
0.000148F~o~^2^]' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 2.1521/[\s^2^(F~o~) + 0.000148F~o~^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_database_code               2003281