2-Methyl-3-phenyl-2,5-dihydro-1,2,4-triazin-6(1<i>H</i>)-one Methanol Solvate and 4-Methyl-3-phenyl-4,5-dihydro-1,2,4-triazin-6(1<i>H</i>)-one
Collins, D. J.; Hughes, T. C.; Johnson, W. M.; Mackay, M. F.; Acta Crystallographica Section C 52 (1996) 2865–2868; doi:10.1107/S0108270196008335

data_2005693
_publ_section_title
;
 2-Methyl-3-phenyl-2,5-dihydro-1,2,4-triazin-6(1<i>H</i>)-one Methanol
 Solvate and
 4-Methyl-3-phenyl-4,5-dihydro-1,2,4-triazin-6(1<i>H</i>)-one
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2865
_journal_page_last               2868
_journal_paper_doi               10.1107/S0108270196008335
_journal_volume                  52
_journal_year                    1996
_chemical_formula_moiety         'C10 H11 N3 O'
_chemical_formula_structural     'C10 H11 N3 O'
_chemical_formula_sum            'C10 H11 N3 O'
_chemical_formula_weight         189.22
_chemical_name_systematic
4-Methyl-3-phenyl-4,5-dihydro-1,2,4-triazin-6(1H)-one
_chemical_temperature_decomposition 408.5(5)
_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-93 (Sheldrick,1993)'
_cell_angle_alpha                90.00
_cell_angle_beta                 98.71(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.6707(5)
_cell_length_b                   7.0151(5)
_cell_length_c                   20.722(1)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      32
_cell_measurement_theta_min      20
_cell_volume                     958.52(11)
_computing_cell_refinement       'AFC/MSC Software'
_computing_data_collection       'AFC/MSC Software (Rigaku Corporation, 1988)'
_computing_data_reduction        'AFC/MSC Software'
_computing_molecular_graphics    'ORTEPII (Johnson,1976)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293.0(10)
_diffrn_measurement_device       'Rigaku-AFC diffractometer'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.016
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1743
_diffrn_reflns_theta_max         64.8
_diffrn_reflns_theta_min         4.3
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.722
_exptl_absorpt_correction_T_max  0.886
_exptl_absorpt_correction_T_min  0.832
_exptl_absorpt_correction_type   'SHELX76 gaussian (Sheldrick, 1976)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.311
_exptl_crystal_description       'regular prism'
_exptl_crystal_F_000             400
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.133
_refine_diff_density_min         -0.225
_refine_ls_extinction_coef       0.050(3)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_obs   1.172
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     174
_refine_ls_number_reflns         1594
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.037
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0453P)^2^+0.2474P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.093
_reflns_number_observed          1371
_reflns_number_total             1594
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ta1096.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' tag was changed to
'_chemical_temperature_decomposition' since the value had been given
as '408-409 K (Dec.)'. The value was changed to '408.5(5)' - the
average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0453P)^2^+0.2474P] 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^)+(0.0453P)^2^+0.2474P] 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        958.50(10)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2005693