Two azabenzotriazines
Yamaguchi, K.; Takahashi, H.; Itoh, T.; Ohsawa, A.; Acta Crystallographica Section C 48 (1992) 1152–1154; doi:10.1107/S0108270192002725

data_2000860
_publ_section_title
;
 Two azabenzotriazines
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1152
_journal_page_last               1154
_journal_paper_doi               10.1107/S0108270192002725
_journal_volume                  48
_journal_year                    1992
_chemical_formula_moiety         'C12 H8 N4 O'
_chemical_formula_sum            'C12 H8 N4 O'
_chemical_formula_weight         224.22
_chemical_name_systematic
;
2-phenylpyrazino[3,2-f][1,2,4]triazin-4-one
;
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.0
_cell_angle_beta                 98.11(2)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   14.452(2)
_cell_length_b                   10.2570(10)
_cell_length_c                   7.048(3)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    297
_cell_measurement_theta_max      30.5
_cell_measurement_theta_min      28.0
_cell_volume                     1034.3(5)
_computing_cell_refinement       AFD
_computing_data_collection       'AFD (Rigaku Corporation, 1985a)'
_computing_data_reduction        'RCRYSTAN (Rigaku Corporation, 1985b)'
_computing_molecular_graphics    'ACV (Stardent Computer Inc., 1990)'
_computing_publication_material  'XPACK (Yamaguchi, 1987)'
_computing_structure_refinement  'RCRYSTAN (Rigaku Corporation, 1985)'
_computing_structure_solution
'SAPI85 (Yao, Zheng, Qian, Han, Gu & Fan, 1988)'
_diffrn_measurement_device       'RIGAKU AFC-5'
_diffrn_measurement_method       \w/2\q2\q
_diffrn_radiation_type           CuK\a_1
_diffrn_radiation_wavelength     1.5405
_diffrn_reflns_av_R_equivalents  0.026
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1241
_diffrn_reflns_theta_max         60
_diffrn_standards_decay_%        <3
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.763
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Clear
_exptl_crystal_density_diffrn    1.440
_exptl_crystal_description       Prism
_exptl_crystal_F_000             464
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.220
_refine_diff_density_min         -0.343
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.380
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     186
_refine_ls_number_reflns         900
_refine_ls_R_factor_obs          0.062
_refine_ls_shift/esd_max         0.155
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[\s^2^(F)+0.070F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.054
_reflns_number_observed          900
_reflns_number_total             1030
_reflns_observed_criterion       F>3\s(F)
_cod_data_source_file            as1002.cif
_cod_data_source_block           MOLE2
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-03-27

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^(F)+0.070F^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)+0.070F^2^]'.

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               2000860