3-Methylthio-1,2,4-triazine: a Comparison of Experimental and Theoretical Structures
Palmer, Michael H.; Parsons, Simon; Smith, Susan; Blake, Alexander J.; Guest, Martyn F.; Acta Crystallographica Section C 54 (1998) 550–553; doi:10.1107/S0108270197016533

data_2007155
_publ_section_title
;
 3-Methylthio-1,2,4-triazine: a Comparison of Experimental and
 Theoretical Structures
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              550
_journal_page_last               553
_journal_paper_doi               10.1107/S0108270197016533
_journal_volume                  54
_journal_year                    1998
_chemical_formula_moiety         'C4 H5 N3 S'
_chemical_formula_sum            'C4 H5 N3 S'
_chemical_formula_weight         127.17
_chemical_melting_point          304
_chemical_name_systematic
;
 3-Methyl-thio-1,2,4-triazine
;
_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'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 108.14(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.808(2)
_cell_length_b                   7.056(2)
_cell_length_c                   11.090(3)
_cell_measurement_reflns_used    38
_cell_measurement_temperature    150.0(2)
_cell_measurement_theta_max      16
_cell_measurement_theta_min      14
_cell_volume                     580.6(3)
_computing_cell_refinement       DIF4
_computing_data_collection       'DIF4 (Stoe & Cie, 1990a)'
_computing_data_reduction        'REDU4 (Stoe & Cie, 1990b)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 1995)'
_diffrn_ambient_temperature      150.0(2)
_diffrn_measurement_device
;
Stoe Stadi-4 four-circle
diffractometer equipped with an Oxford Cryosystems low-temperature
device (Cosier & Glazer, 1986)
;
_diffrn_measurement_method
;
\w-2\q scans
;
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0192
_diffrn_reflns_av_sigmaI/netI    0.0201
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2493
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_min         2.82
_diffrn_standards_decay_%        <3
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.441
_exptl_absorpt_correction_T_max  0.892
_exptl_absorpt_correction_T_min  0.831
_exptl_absorpt_correction_type
;
\y scans (North, Phillips & Mathews, 1968)
;
_exptl_crystal_colour            'Pale yellow'
_exptl_crystal_density_diffrn    1.455
_exptl_crystal_density_meas      ?
_exptl_crystal_description       Tablet
_exptl_crystal_F_000             264
_exptl_crystal_size_max          0.70
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.318
_refine_diff_density_min         -0.301
_refine_ls_extinction_coef       0.013(5)
_refine_ls_extinction_method     'SHELXTL (Sheldrick, 1995)'
_refine_ls_goodness_of_fit_all   1.055
_refine_ls_goodness_of_fit_obs   1.072
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     94
_refine_ls_number_reflns         1026
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_restrained_S_obs      1.072
_refine_ls_R_factor_all          0.0347
_refine_ls_R_factor_obs          .0290
_refine_ls_shift/esd_max         -0.047
_refine_ls_shift/esd_mean        0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w =1/[\s^2^(Fo^2^)+(0.0556P)^2^+0.1168P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0827
_refine_ls_wR_factor_obs         .0777
_reflns_number_observed          910
_reflns_number_total             1029
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            cf1207.cif
_cod_data_source_block           nnnsme
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'Not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w
=1/[\s^2^(Fo^2^)+(0.0556P)^2^+0.1168P] 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^)+(0.0556P)^2^+0.1168P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2007155