3,6-Bis(4-chlorophenyl)-<i>N</i>^1^,<i>N</i>^4^-bis(1-phenylethyl)-1,2,4,5-tetrazine-1,4-dicarboxamide
Sun, Na-Bo; Ni, Jia-Bin; Rao, Guo-Wu; Acta Crystallographica Section E 68 (2012) o598–o599; doi:10.1107/S1600536812003765

data_2233925
_publ_section_title
;
 3,6-Bis(4-chlorophenyl)-<i>N</i>^1^,<i>N</i>^4^-bis(1-phenylethyl)-1,2,4,5-tetrazine-1,4-dicarboxamide
;
_journal_coeditor_code           LH5409
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o598
_journal_page_last               o599
_journal_paper_doi               10.1107/S1600536812003765
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C32 H28 Cl2 N6 O2'
_chemical_formula_moiety         'C32 H28 Cl2 N6 O2'
_chemical_formula_sum            'C32 H28 Cl2 N6 O2'
_chemical_formula_weight         599.50
_chemical_name_systematic
;
3,6-Bis(4-chlorophenyl)-<i>N</i>^1^,<i>N</i>^4^-bis(1-phenylethyl)-
1,2,4,5-tetrazine-1,4-dicarboxamide
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.715(2)
_cell_length_b                   14.725(3)
_cell_length_c                   21.159(5)
_cell_measurement_reflns_used    4171
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      21.46
_cell_measurement_theta_min      2.51
_cell_volume                     3026.9(11)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1997)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0327
_diffrn_reflns_av_sigmaI/netI    0.0453
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            19445
_diffrn_reflns_theta_full        28.23
_diffrn_reflns_theta_max         28.23
_diffrn_reflns_theta_min         1.68
_exptl_absorpt_coefficient_mu    0.254
_exptl_absorpt_correction_T_max  0.9701
_exptl_absorpt_correction_T_min  0.9438
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1997)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.316
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1248
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.133
_refine_diff_density_min         -0.154
_refine_ls_abs_structure_details 'Flack (1983), with 3185 Friedel pairs'
_refine_ls_abs_structure_Flack   0.03(5)
_refine_ls_extinction_coef       0.0032(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     380
_refine_ls_number_reflns         7314
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.0793
_refine_ls_R_factor_gt           0.0416
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0431P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0850
_refine_ls_wR_factor_ref         0.0990
_reflns_number_gt                4680
_reflns_number_total             7314
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh5409.cif
_cod_data_source_block           I
_cod_original_cell_volume        3027.0(12)
_cod_database_code               2233925
_cod_database_fobs_code          2233925