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_2005692
_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, C H4 O'
_chemical_formula_structural     'C10 H11 N3 O (C H4 O)'
_chemical_formula_sum            'C11 H15 N3 O2'
_chemical_formula_weight         221.3
_chemical_name_systematic
'2-Methyl-3-phenyl-2,5-dihydro-1,2,4-triazin-6(1H)-one Methanol Solvate'
_chemical_temperature_decomposition 470
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_audit_creation_method           SHELXL
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   8.856(1)
_cell_length_b                   24.985(2)
_cell_length_c                   10.507(1)
_cell_measurement_reflns_used    30
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      33
_cell_measurement_theta_min      16
_cell_volume                     2324.9(4)
_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      291(2)
_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  0.000
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1307
_diffrn_reflns_theta_max         63.1
_diffrn_reflns_theta_min         3.5
_diffrn_standards_decay_%        <12%
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.73
_exptl_absorpt_correction_T_max  0.802
_exptl_absorpt_correction_T_min  0.726
_exptl_absorpt_correction_type   'SHELX76 gaussian (Sheldrick, 1976)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.264
_exptl_crystal_density_meas      ?
_exptl_crystal_description       'regular prism'
_exptl_crystal_F_000             944
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.41
_exptl_crystal_size_min          0.38
_refine_diff_density_max         0.217
_refine_diff_density_min         -0.166
_refine_ls_extinction_coef       0.0035(6)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_obs   1.083
_refine_ls_hydrogen_treatment
; H atoms of methanol not located. Other H atoms refined with common U~iso~ =
0.091(4)\%A
;
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         1307
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.050
_refine_ls_shift/esd_max         -0.090
_refine_ls_shift/esd_mean        0.007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0944P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.131
_reflns_number_observed          1087
_reflns_number_total             1307
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ta1096.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' tag was changed to
'_chemical_temperature_decomposition' since the value had been '470 K
(Dec.)'. The value '470 K (Dec.)' was changed to '470'.

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

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^)+(0.0944P)^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^)+(0.0944P)^2^]
where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               2005692