Benzo-thia-fused [n]thienoacenequinodimethanes with small to moderate diradical characters: the role of pro-aromaticity versus anti-aromaticity
Shi, Xueliang; Quintero, Estefanía; Lee, Sangsu; Jing, Linzhi; Herng, Tun Seng; Zheng, Bin; Huang, Kuo-Wei; López Navarrete, Juan T.; Ding, Jun; Kim, Dongho; Casado, Juan; Chi, Chunyan; Chem. Sci. 7 (2016) 3036–; doi:10.1039/C5SC04706D

data_1542295
_publ_section_title
;
 Benzo-thia-fused [n]thienoacenequinodimethanes with small to moderate
 diradical characters: the role of pro-aromaticity versus anti-aromaticity
;
_journal_issue                   5
_journal_name_full               'Chem. Sci.'
_journal_page_first              3036
_journal_paper_doi               10.1039/C5SC04706D
_journal_volume                  7
_journal_year                    2016
_chemical_formula_moiety         'C50 H66 S4 Si2'
_chemical_formula_sum            'C50 H66 S4 Si2'
_chemical_formula_weight         851.44
_chemical_name_systematic        Th2-TIPS
_chemical_properties_physical
'Air-sensitive, Oxygen-sensitive, Light-sensitive, Photo-sensitive'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_block_doi                 10.5517/cc1jn1ks
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2015-08-18 deposited with the CCDC.
2016-01-19 downloaded from the CCDC.
;
_cell_angle_alpha                63.238(2)
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_cell_angle_gamma                79.162(2)
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_cell_length_b                   19.0953(11)
_cell_length_c                   19.1877(16)
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_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      68.234
_cell_measurement_theta_min      2.590
_cell_volume                     2374.2(3)
_computing_cell_refinement
'SHELXTL, Acta Cryst., Sect. A 2008, 64, 112-122.'
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_computing_data_reduction        'Saint, APEX v2014.9.0.'
_computing_molecular_graphics    Ortep3
_computing_publication_material  'APEX v2014.9.0.'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'SIR 2014.'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.946
_diffrn_measurement_device_type  'Bruker AXS D8 Venture '
_diffrn_measurement_method       'profile data from \q/2\q scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.2482
_diffrn_reflns_av_unetI/netI     0.1281
_diffrn_reflns_Laue_measured_fraction_full 0.970
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_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            20701
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_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.234
_diffrn_reflns_theta_min         2.590
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_exptl_absorpt_correction_T_max  0.788
_exptl_absorpt_correction_T_min  0.579
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.191
_exptl_crystal_description       rod
_exptl_crystal_F_000             916
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.123
_exptl_crystal_size_min          0.098
_refine_diff_density_max         1.123
_refine_diff_density_min         -1.223
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         7400
_refine_ls_number_restraints     54
_refine_ls_restrained_S_all      1.561
_refine_ls_R_factor_all          0.1101
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_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2629
_refine_ls_wR_factor_ref         0.3472
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6763
_reflns_number_total             7400
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5sc04706d2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 1542294--1542297.cif.'
_cod_database_code               1542295
_shelx_estimated_absorpt_t_min   0.579
_shelx_estimated_absorpt_t_max   0.788
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_shelx_hkl_checksum              58186