Structure of 5,5',6,6'-tetraphenyl-3,3'-bi-1,2,4-triazine
Breu, J.; Range, K.-J.; Acta Crystallographica Section C 49 (1993) 1541–1543; doi:10.1107/S0108270193001556

data_2001475
_publ_section_title
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 Structure of 5,5',6,6'-tetraphenyl-3,3'-bi-1,2,4-triazine
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_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1541
_journal_page_last               1543
_journal_paper_doi               10.1107/S0108270193001556
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C30 H20 N6'
_chemical_formula_weight         464.5
_chemical_name_systematic        5,5',6,6'-tetraphenyl-3,3'-bi-1,2,4-triazine
_space_group_crystal_system      tetragonal
_space_group_IT_number           88
_space_group_name_Hall           '-I 4ad'
_space_group_name_H-M_alt        'I 41/a'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            8
_cell_length_a                   27.699(3)
_cell_length_b                   27.699(3)
_cell_length_c                   6.1690(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    297
_cell_measurement_theta_max      16.5
_cell_measurement_theta_min      8.0
_cell_volume                     4733.1(11)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54185
_diffrn_reflns_av_R_equivalents  0.031
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -4
_diffrn_reflns_number            3339
_diffrn_reflns_theta_max         50.0
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.6
_exptl_absorpt_correction_T_max  0.9744
_exptl_absorpt_correction_T_min  0.9457
_exptl_absorpt_correction_type   analytical
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.30
_exptl_crystal_description       Bar
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.21
_refine_diff_density_min         -0.27
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     204
_refine_ls_number_reflns         1209
_refine_ls_R_factor_obs          0.066
_refine_ls_shift/esd_max         0.021
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      1.1434\s~F~^-2^
_refine_ls_wR_factor_obs         0.034
_reflns_number_observed          2578
_reflns_number_total             1209
_reflns_observed_criterion       I>\s(I)
_cod_data_source_file            se1020.cif
_cod_data_source_block           se1020a
_cod_depositor_comments
;
  The space group indicated in the original file was I 41/a but the symmetry
  codes in that file where those of P -1.
  The structure in P -1 was mostly empty and in I 41/a displayed a reasonable
  packing. Therefore, it was inferred that the correct space group is I 41/a
  and the symmetry lines changed accordingly.

  miguel
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_cod_original_cell_volume        4732.7(7)
_cod_database_code               2001475