Antiaromatic bisindeno-[n]thienoacenes with small singlet biradical characters: syntheses, structures and chain length dependent physical properties
Shi, Xueliang; Burrezo, Paula Mayorga; Lee, Sangsu; Zhang, Wenhua; Zheng, Bin; Dai, Gaole; Chang, Jingjing; López Navarrete, Juan T.; Huang, Kuo-Wei; Kim, Dongho; Casado, Juan; Chi, Chunyan; Chem. Sci. 5 (2014) 4490–; doi:10.1039/C4SC01769B

data_1517102
_publ_section_title
;
 Antiaromatic bisindeno-[n]thienoacenes with small singlet biradical
 characters: syntheses, structures and chain length dependent physical
 properties
;
_journal_issue                   11
_journal_name_full               'Chem. Sci.'
_journal_page_first              4490
_journal_paper_doi               10.1039/C4SC01769B
_journal_volume                  5
_journal_year                    2014
_chemical_formula_moiety         'C40 H34 S2'
_chemical_formula_sum            'C40 H34 S2'
_chemical_formula_weight         578.79
_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
_audit_update_record
;
2013-01-09 # Formatted by publCIF
;
_cell_angle_alpha                90.00
_cell_angle_beta                 122.105(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   24.0560(10)
_cell_length_b                   16.0276(10)
_cell_length_c                   18.3518(16)
_cell_measurement_reflns_used    1595
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      65.67
_cell_measurement_theta_min      11.71
_cell_volume                     5993.7(7)
_computing_cell_refinement       'ApexII (Bruker, 2011)'
_computing_data_collection       'ApexII (Bruker, 2011)'
_computing_data_reduction        'ApexII (Bruker, 2011)'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 2008)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'Bruker ApexII'
_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  0.2779
_diffrn_reflns_av_sigmaI/netI    0.2520
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            24423
_diffrn_reflns_theta_full        68.11
_diffrn_reflns_theta_max         68.11
_diffrn_reflns_theta_min         3.51
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.810
_exptl_absorpt_correction_T_max  0.9821
_exptl_absorpt_correction_T_min  0.7135
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, (Sheldrick 2008)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.283
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2448
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.199
_refine_diff_density_min         -0.988
_refine_diff_density_rms         0.162
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.156
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     385
_refine_ls_number_reflns         5317
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.156
_refine_ls_R_factor_all          0.1843
_refine_ls_R_factor_gt           0.1245
_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^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3045
_refine_ls_wR_factor_ref         0.3754
_reflns_number_gt                3267
_reflns_number_total             5317
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4sc01769b2.cif
_cod_data_source_block           CHS
_cod_depositor_comments
'Adding full bibliography for 1517099--1517103.cif.'
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               1517102