6-Methylamino-4-methylthio-5-nitro-2-phenylpyrimidine
Pomés Hernández, R.; Duque Rodríguez, J.; García Trimiño, M. I.; Novoa de Armas, H.; Toscano, R. A.; Acta Crystallographica Section C 51 (1995) 1392–1394; doi:10.1107/S0108270194013831

data_2003614
_publ_section_title
;
 6-Methylamino-4-methylthio-5-nitro-2-phenylpyrimidine
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1392
_journal_page_last               1394
_journal_paper_doi               10.1107/S0108270194013831
_journal_volume                  51
_journal_year                    1995
_chemical_compound_source        'slow recrystallization from DMF'
_chemical_formula_sum            'C12 H12 N4 O2 S'
_chemical_formula_weight         276.32
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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                109.36(2)
_cell_angle_beta                 96.47(2)
_cell_angle_gamma                90.56(2)
_cell_formula_units_Z            2
_cell_length_a                   5.335(2)
_cell_length_b                   10.625(2)
_cell_length_c                   11.886(2)
_cell_measurement_reflns_used    35
_cell_measurement_temperature    298
_cell_measurement_theta_max      21
_cell_measurement_theta_min      15
_cell_volume                     630.8(3)
_computing_cell_refinement       'SHELXTL-Plus (Sheldrick, 1990)'
_computing_data_collection
'Siemens data collection software XSCANS (1982)'
_computing_data_reduction        SHELXTL-Plus
_computing_structure_solution    SHELXTL-Plus
_diffrn_measurement_device       'Siemens P3/PC'
_diffrn_measurement_method       2\q/\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.027
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            2429
_diffrn_reflns_theta_max         50
_diffrn_standards_decay_%        <3
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.26
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.45
_exptl_crystal_density_meas      1.43
_exptl_crystal_density_method    'picnometric method.'
_exptl_crystal_description       'thin rectangular plate'
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.11
_refine_diff_density_min         -0.12
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.11
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     210
_refine_ls_number_reflns         1072
_refine_ls_R_factor_obs          0.061
_refine_ls_shift/esd_max         0.069
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[\s^2^(F)+0.001481F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.068
_reflns_number_observed          1072
_reflns_number_total             2173
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            ab1125.cif
_cod_data_source_block           ab1125a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^(F)+0.001481F^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)+0.001481F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        630.81
_cod_database_code               2003614