6-Amino-4-methoxy-2-methylthiopyrimidine
Low, J. N.; Ferguson, G.; Godino, M. L.; Cobo, J.; Lopez, R.; Melguizo, M.; Nogueras, M.; Sanchez, A.; Acta Crystallographica Section C 52 (1996) 418–420; doi:10.1107/S010827019501448X

data_2004461
_publ_section_title
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 6-Amino-4-methoxy-2-methylthiopyrimidine
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              418
_journal_page_last               420
_journal_paper_doi               10.1107/S010827019501448X
_journal_volume                  52
_journal_year                    1996
_chemical_formula_moiety         'C6 H9 N3 O S '
_chemical_formula_sum            'C6 H9 N3 O S'
_chemical_formula_weight         171.22
_chemical_name_systematic
;
6-amino-4-methoxy-2-methylthiopyrimidine
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 109.26(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.519(4)
_cell_length_b                   14.202(3)
_cell_length_c                   7.885(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294.0(10)
_cell_measurement_theta_max      13.25
_cell_measurement_theta_min      9.30
_cell_volume                     794.9(6)
_computing_cell_refinement       'SET4 and CELDIM CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius 1992)'
_computing_data_reduction
'DATRD2 NRCVAX94 (Gabe, Le Page, Charland, Lee & White, 1989)'
_computing_molecular_graphics
'NRCVAX94; ORTEPII (Johnson, 1976), PLATON (Spek, 1995a)'
_computing_publication_material  'NRCVAX94; SHELXL93  and WordPerfect'
_computing_structure_refinement  'NRCVAX94; SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SOLVER NRCVAX'
_diffrn_ambient_temperature      294.0(10)
_diffrn_measurement_device       'Enraf-Nonius CAD-4    '
_diffrn_measurement_method       '\q/2\q scan b/P/b '
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Molybdenum K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.042
_diffrn_reflns_av_sigmaI/netI    0.0304
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1832
_diffrn_reflns_theta_max         26.89
_diffrn_reflns_theta_min         2.86
_diffrn_standards_decay_%        'no decay, variation 1.8'
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.351
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  1.0000
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.431
_exptl_crystal_density_method    none
_exptl_crystal_description       Plate
_exptl_crystal_F_000             360
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.43
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.969
_refine_diff_density_min         -0.514
_refine_ls_extinction_coef       0.011(6)
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1993)'
_refine_ls_goodness_of_fit_all   1.003
_refine_ls_goodness_of_fit_obs   1.130
_refine_ls_hydrogen_treatment
'riding (SHELXL defaults, C-H 0.93 to 0.98, N-H 0.86\%A)'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     103
_refine_ls_number_reflns         1709
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.003
_refine_ls_restrained_S_obs      1.130
_refine_ls_R_factor_all          0.0872
_refine_ls_R_factor_obs          0.0636
_refine_ls_shift/esd_max         0.002
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1214P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1636
_refine_ls_wR_factor_obs         0.1533
_reflns_number_observed          1211
_reflns_number_total             1709
_reflns_observed_criterion       >2\s(I)
_cod_data_source_file            ab1323.cif
_cod_data_source_block           sp8
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.1214P)^2^] where P=(Fo^2^+2Fc^2^)/3' 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^(Fo^2^)+(0.1214P)^2^]
where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        794.9(5)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2004461