3,6-Bis(2-pyridyl)di-1,2,4-triazolo[3,4-<i>a</i>:4',3'-<i>c</i>]phthalazine
Chang, Wen-Fu; Wen, Yuh-Sheng; Liu, Ling-Kang; Acta Crystallographica Section C 60 (2004) o665–o667; doi:10.1107/S0108270104016737

data_2014293
_publ_section_title
;
 3,6-Bis(2-pyridyl)di-1,2,4-triazolo[3,4-<i>a</i>:4',3'-<i>c</i>]phthalazine
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o665
_journal_page_last               o667
_journal_paper_doi               10.1107/S0108270104016737
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          'C20 H12 N8'
_chemical_formula_moiety         'C20 H12 N8'
_chemical_formula_sum            'C20 H12 N8'
_chemical_formula_weight         364.38
_chemical_name_systematic
;
3,6-Bis(2-pyridyl)di-1,2,4-triazolo[3,4-a:4',3'-c]phthalazine
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
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_atom_sites_solution_hydrogens   geom
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_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
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_cell_angle_gamma                90.00
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_cell_length_b                   12.390(2)
_cell_length_c                   16.409(5)
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_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      18.50
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_cell_volume                     1666.1(6)
_computing_cell_refinement       'CAD-4 Express'
_computing_data_collection       'CAD-4 Express (Enraf--Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       'non-profiled \w/2\q scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_av_sigmaI/netI    0.0305
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_diffrn_reflns_limit_k_min       0
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_diffrn_reflns_limit_l_min       -19
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_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.00
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_diffrn_standards_interval_time  60
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_exptl_absorpt_coefficient_mu    0.095
_exptl_absorpt_correction_T_max  0.9808
_exptl_absorpt_correction_T_min  0.9687
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details
;
 (North et al., 1968)
;
_exptl_crystal_colour            'light brown'
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_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             752
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
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_refine_ls_extinction_coef       0.0127(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
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_refine_ls_matrix_type           full
_refine_ls_number_parameters     254
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_refine_ls_R_factor_all          0.0590
_refine_ls_R_factor_gt           0.0333
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.04P)^2^+0.3394P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0833
_refine_ls_wR_factor_ref         0.0949
_reflns_number_gt                2101
_reflns_number_total             2929
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tr1093.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'Yes' changed to 'yes' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (21 time).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'Yes' changed to 'yes' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (21
time).

'_geom_angle_publ_flag' value 'Yes' changed to 'yes'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (24
times).

'_geom_torsion_publ_flag' value 'Yes' changed to 'yes'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (16
times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2014293
_cod_database_fobs_code          2014293