Columnar Stacking of 1,3-Diphenyl-1,2,4-benzotriazin-4(1<i>H</i>)-yl Radicals
Krieger, C.; Neugebauer, F. A.; Acta Crystallographica Section C 52 (1996) 3124–3126; doi:10.1107/S0108270196011092

data_2005786
_publ_section_title
;
 Columnar Stacking of 1,3-Diphenyl-1,2,4-benzotriazin-4(1<i>H</i>)-yl
 Radicals
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              3124
_journal_page_last               3126
_journal_paper_doi               10.1107/S0108270196011092
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'C19 H14 N3'
_chemical_formula_weight         284.34
_chemical_name_systematic        ' 1,3-diphenyl-1,2,4-benzotriazin-4(1H)-yl'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
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_atom_type_scat_source           International_Tables_for_Xray_Crystallography
_cell_angle_alpha                90
_cell_angle_beta                 99.55(2)
_cell_angle_gamma                90
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_cell_length_a                   10.477(2)
_cell_length_b                   6.953(1)
_cell_length_c                   19.865(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294
_cell_measurement_theta_max      14
_cell_measurement_theta_min      11
_cell_volume                     1427.0(4)
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_computing_data_collection       CAD4_(Enraf-Nonius,_1977)
_computing_data_reduction        PROCESS_MolEN_(Fair,_1990)
_computing_molecular_graphics    ORTEPII_(Johnson,_1976)
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_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
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_diffrn_reflns_limit_h_max       13
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_diffrn_reflns_limit_k_min       0
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_diffrn_standards_decay_%        0.00
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_diffrn_standards_number         3
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_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.32
_exptl_crystal_description       prism
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_refine_ls_abs_structure_details
;
?
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_refine_ls_structure_factor_coef F
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_refine_ls_weighting_scheme      calc
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_reflns_observed_criterion       >3.0\s(I)
_cod_data_source_file            ka1215.cif
_cod_data_source_block           faneu2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (13
times).

'_geom_angle_publ_flag' value 'Y' changed to 'y' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (18
times).

'_geom_torsion_publ_flag' value 'Y' changed to 'y' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (4 times).

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) + 0.0009
Fo^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^(Fo) +
0.0009 Fo^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1427.1(8)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2005786