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_2004762
_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_moiety         'C16 H12 N6 O, H2 O'
_chemical_formula_sum            'C16 H14 N6 O2'
_chemical_formula_weight         322.33
_chemical_name_systematic
;
6-Phenyl-1,2,4,5-tetrazine-3-carbaldehyde-benzoylhydrazone monohydrate
;
_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                 96.052(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.5300(3)
_cell_length_b                   8.6338(6)
_cell_length_c                   27.7016(9)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.22
_cell_measurement_theta_min      9.38
_cell_volume                     1553.08(14)
_computing_cell_refinement       'SET4 (Boer & Duisenberg, 1984)'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'HELENA (Spek, 1993)'
_computing_molecular_graphics    'PLATON (Spek, 1990) and PLUTON (Spek, 1991)'
_computing_publication_material  PLATON
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SIR92 (Altomare et al., 1993)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.0317
_diffrn_reflns_av_sigmaI/netI    0.0690
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2460
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_max         64.98
_diffrn_reflns_theta_min         3.21
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.80
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.378
_exptl_crystal_description       lath
_exptl_crystal_F_000             672
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.165
_refine_diff_density_min         -0.155
_refine_ls_extinction_coef       0.0016(3)
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1993)'
_refine_ls_goodness_of_fit_all   0.808
_refine_ls_goodness_of_fit_obs   1.005
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     263
_refine_ls_number_reflns         2404
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.808
_refine_ls_restrained_S_obs      1.005
_refine_ls_R_factor_all          0.1345
_refine_ls_R_factor_obs          0.0428
_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^) + (0.0653P)^2^]
where P = (F~o~^2^ + 2F~c~^2^)/3
;
_refine_ls_wR_factor_all         0.1186
_refine_ls_wR_factor_obs         0.0994
_reflns_number_observed          1230
_reflns_number_total             2404
_reflns_observed_criterion       >2\s(I)
_cod_data_source_file            jz1094.cif
_cod_data_source_block           IV
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2004762