3,6-Bis(<i>p</i>-chlorophenyl)-1,4-bis(<i>p</i>-tolylsulfonyl)-1,4-dihydro-1,2,4,5-tetrazine
Wei-Xiao Hu; Lu-Ping Lv; Feng Xu; Hai-Bo Shi; Acta Crystallographica Section E 61 (2005) o3152–o3153; doi:10.1107/S1600536805027510

data_2206923
_publ_section_title
3,6-Bis(<i>p</i>-chlorophenyl)-1,4-bis(<i>p</i>-tolylsulfonyl)-1,4-dihydro-1,2,4,5-tetrazine
_journal_coeditor_code           CV6561
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3152
_journal_page_last               o3153
_journal_paper_doi               10.1107/S1600536805027510
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C28 H22 Cl2 N4 O4 S2'
_chemical_formula_moiety         'C28 H22 Cl2 N4 O4 S2'
_chemical_formula_sum            'C28 H22 Cl2 N4 O4 S2'
_chemical_formula_weight         613.52
_chemical_name_systematic
3,6-Bis(p-chlorophenyl)-1,4-bis(p-tolylsulfonyl)-1,4-dihydro-1,2,4,5-tetrazine
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00(3)
_cell_angle_beta                 107.50(2)
_cell_angle_gamma                90.00(5)
_cell_formula_units_Z            4
_cell_length_a                   19.313(8)
_cell_length_b                   7.007(4)
_cell_length_c                   20.998(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    292(2)
_cell_measurement_theta_max      14.00
_cell_measurement_theta_min      9.63
_cell_volume                     2710(2)
_computing_cell_refinement       CAD4
_computing_data_collection       'CAD4 (Enraf--Nonius, 1994)'
_computing_data_reduction        'XCAD-4, PSI and EAC (Enraf--Nonius, 1994)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      292(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_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  0.0366
_diffrn_reflns_av_sigmaI/netI    0.0280
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            2676
_diffrn_reflns_theta_full        25.17
_diffrn_reflns_theta_max         25.17
_diffrn_reflns_theta_min         2.03
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.437
_exptl_absorpt_correction_T_max  0.9176
_exptl_absorpt_correction_T_min  0.8619
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.504
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1264
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.265
_refine_diff_density_min         -0.305
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     182
_refine_ls_number_reflns         2441
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0577
_refine_ls_R_factor_gt           0.0360
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0466P)^2^+3.219P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0938
_refine_ls_wR_factor_ref         0.1050
_reflns_number_gt                1847
_reflns_number_total             2441
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cv6561.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2206923
_cod_database_fobs_code          2206923