AreN,N-Dihydrodiazatetracene Derivatives Antiaromatic?
Shaobin Miao; Scott M. Brombosz; Paul V. R. Schleyer; Judy I. Wu; Stephen Barlow; Seth R. Marder; Kenneth I. Hardcastle; Uwe H. F. Bunz; Journal of the American Chemical Society 130 (2008) 7339–7344; doi:10.1021/ja077614p

data_4107859
_publ_section_title
;
 AreN,N-Dihydrodiazatetracene Derivatives Antiaromatic?
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7339
_journal_page_last               7344
_journal_paper_doi               10.1021/ja077614p
_journal_volume                  130
_journal_year                    2008
_chemical_formula_moiety         'C32 H38 N2 Si2'
_chemical_formula_sum            'C32 H38 N2 Si2'
_chemical_formula_weight         506.82
_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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 102.456(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   30.889(4)
_cell_length_b                   13.6906(13)
_cell_length_c                   7.2062(8)
_cell_measurement_reflns_used    676
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      49.61
_cell_measurement_theta_min      8.75
_cell_volume                     2975.7(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.748
_diffrn_measured_fraction_theta_max 0.748
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0460
_diffrn_reflns_av_sigmaI/netI    0.0466
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            5871
_diffrn_reflns_theta_full        65.97
_diffrn_reflns_theta_max         65.97
_diffrn_reflns_theta_min         8.75
_exptl_absorpt_coefficient_mu    1.235
_exptl_absorpt_correction_T_max  0.9639
_exptl_absorpt_correction_T_min  0.7477
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.131
_exptl_crystal_description       irreg
_exptl_crystal_F_000             1088
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.785
_refine_diff_density_min         -0.330
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         1947
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.1282
_refine_ls_R_factor_gt           0.0883
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+12.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2224
_refine_ls_wR_factor_ref         0.2471
_reflns_number_gt                1233
_reflns_number_total             1947
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja077614p-file002.cif
_cod_data_source_block           5b
_cod_database_code               4107859