Arene–Arene Stacking in 6,6'-Diphenyl-3,3'-bi-1,2,4,5-tetrazine and 6-Phenyl-1,2,4,5-tetrazine-3-carbaldehyde Benzoylhydrazone Monohydrate
Breu, J.; Range, K.-J.; Biedermann, N.; Schmid, K.; Sauer, J.; Acta Crystallographica Section C 52 (1996) 936–940; doi:10.1107/S0108270195015216

data_2004761
_publ_section_title
;
 Arene--Arene Stacking in 6,6'-Diphenyl-3,3'-bi-1,2,4,5-tetrazine and
 6-Phenyl-1,2,4,5-tetrazine-3-carbaldehyde Benzoylhydrazone Monohydrate
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              936
_journal_page_last               940
_journal_paper_doi               10.1107/S0108270195015216
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'C16 H10 N8'
_chemical_formula_weight         314.31
_chemical_name_systematic
;
6,6'-Diphenyl-3,3'-bis-1,2,4,5-tetrazine
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 98.387(14)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.063(3)
_cell_length_b                   5.2670(5)
_cell_length_c                   18.941(3)
_cell_measurement_reflns_used    1187
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      23.79
_cell_measurement_theta_min      2.17
_cell_volume                     1388.0(4)
_computing_molecular_graphics
'PLATON (Spek, 1990) and INSIGHTII (Biosym Technologies, 1993)'
_computing_publication_material  PLATON
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SIR92 (Altomare et al., 1993)'
_diffrn_ambient_temperature      173(2)
_diffrn_measurement_device       'STOE IPDS'
_diffrn_measurement_method       rotation
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0411
_diffrn_reflns_av_sigmaI/netI    0.0773
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            3638
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_max         23.79
_diffrn_reflns_theta_min         2.17
_exptl_absorpt_coefficient_mu    0.10
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.504
_exptl_crystal_description       coffin
_exptl_crystal_F_000             648
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.127
_refine_diff_density_min         -0.137
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.745
_refine_ls_goodness_of_fit_obs   0.968
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     217
_refine_ls_number_reflns         1668
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.745
_refine_ls_restrained_S_obs      0.968
_refine_ls_R_factor_all          0.1055
_refine_ls_R_factor_obs          0.0378
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;
calc w = 1/[\s^2^(F~o~^2^) + (0.0450P)^2^]
where P = (F~o~^2^ + 2F~c~^2^)/3
;
_refine_ls_wR_factor_all         0.0886
_refine_ls_wR_factor_obs         0.0724
_reflns_number_observed          788
_reflns_number_total             1668
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            jz1094.cif
_cod_data_source_block           II
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        ' C16 H10 N8'
_cod_database_code               2004761