5,7-Dimethyl-3-phenyl-1,2,4-benzotriazine
Nicoló, Francesco; Panzalorto, Manuela; Scopelliti, Rosario; Grassi, Giovanni; Risitano, Francesco; Acta Crystallographica Section C 54 (1998) 405–407; doi:10.1107/S0108270197014972

data_2007116
_publ_section_title
;
 5,7-Dimethyl-3-phenyl-1,2,4-benzotriazine
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              405
_journal_page_last               407
_journal_paper_doi               10.1107/S0108270197014972
_journal_volume                  54
_journal_year                    1998
_chemical_formula_moiety         'C15 H13 N3'
_chemical_formula_sum            'C15 H13 N3'
_chemical_formula_weight         235.28
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                94.120(10)
_cell_angle_beta                 108.040(10)
_cell_angle_gamma                101.22(2)
_cell_formula_units_Z            2
_cell_length_a                   7.0890(10)
_cell_length_b                   9.648(2)
_cell_length_c                   9.7980(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      14
_cell_measurement_theta_min      7
_cell_volume                     618.71(18)
_computing_cell_refinement       P3/V
_computing_data_collection       'P3/V (Siemens, 1989)'
_computing_data_reduction        'SHELXTL-Plus (Sheldrick, 1990a)'
_computing_molecular_graphics    'XPW (Siemens, 1996)'
_computing_publication_material  'PARST95 (Nardelli, 1995) and SHELXL93'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990b)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens R3m/V'
_diffrn_measurement_method       \w/2\q
_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  0.011
_diffrn_reflns_av_sigmaI/netI    0.0404
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            2869
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         2.87
_diffrn_standards_decay_%        1.32
_diffrn_standards_interval_count 197
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.077
_exptl_absorpt_correction_T_max  0.965
_exptl_absorpt_correction_T_min  0.943
_exptl_absorpt_correction_type   '\y scan (Kopfmann & Huber, 1968)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.263
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             248
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.106
_refine_diff_density_min         -0.117
_refine_ls_extinction_coef       0.013(2)
_refine_ls_extinction_method     SHELXL93
_refine_ls_goodness_of_fit_all   0.748
_refine_ls_goodness_of_fit_obs   1.020
_refine_ls_hydrogen_treatment
'H atoms riding with a fixed and unique U~eq~'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     166
_refine_ls_number_reflns         2199
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.748
_refine_ls_restrained_S_obs      1.020
_refine_ls_R_factor_all          0.082
_refine_ls_R_factor_obs          .034
_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^)+(0.042P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.081
_refine_ls_wR_factor_obs         .073
_reflns_number_observed          1038
_reflns_number_total             2199
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            na1306.cif
_cod_data_source_block           gras2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.042P)^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^)+(0.042P)^2^]
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        618.7(2)
_cod_database_code               2007116