Pushing to the Low Limits: Tetraazaanthracenes with Very Low-Lying LUMO Levels and Near-Infrared Absorption
Gampe, Dominique Mario; Schramm, Stefan; Nöller, Florian; Weiss, Dieter; Görls, Helmar; Naumov, Pance; Beckert, Rainer; Chem. Commun.  (2017) –; doi:10.1039/C7CC05224C

data_7120585
_publ_section_title
;
 Pushing to the Low Limits: Tetraazaanthracenes with Very Low-Lying LUMO
 Levels and Near-Infrared Absorption
;
_journal_name_full               'Chem. Commun.'
_journal_paper_doi               10.1039/C7CC05224C
_journal_year                    2017
_chemical_formula_moiety         'C20 H20 N4 O S2'
_chemical_formula_sum            'C20 H20 N4 O S2'
_chemical_formula_weight         396.52
_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'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2017-07-06 deposited with the CCDC.
2017-08-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.844(1)
_cell_angle_gamma                90
_cell_formula_units_Z            12
_cell_length_a                   18.3460(4)
_cell_length_b                   13.6120(3)
_cell_length_c                   23.8450(5)
_cell_measurement_reflns_used    67548
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      27.56
_cell_measurement_theta_min      1.89
_cell_volume                     5756.0(2)
_computing_cell_refinement       DENZO
_computing_data_collection       COLLECT
_computing_data_reduction        DENZO
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      133(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'phi- + omega-scan'
_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  0.0481
_diffrn_reflns_av_sigmaI/netI    0.0415
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            67584
_diffrn_reflns_theta_full        27.56
_diffrn_reflns_theta_max         27.56
_diffrn_reflns_theta_min         1.89
_exptl_absorpt_coefficient_mu    0.295
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6500
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker-AXS, 2002'
_exptl_crystal_colour            light_yellow
_exptl_crystal_density_diffrn    1.373
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2496
_exptl_crystal_size_max          0.122
_exptl_crystal_size_mid          0.108
_exptl_crystal_size_min          0.096
_refine_diff_density_max         0.942
_refine_diff_density_min         -0.486
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.135
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     944
_refine_ls_number_reflns         13218
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.135
_refine_ls_R_factor_all          0.0960
_refine_ls_R_factor_gt           0.0738
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0438P)^2^+10.0211P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1595
_refine_ls_wR_factor_ref         0.1725
_reflns_number_gt                10486
_reflns_number_total             13218
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7cc05224c2.cif
_cod_data_source_block           FO5783
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7120585