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_1542296
_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         'C52 H66 S5 Si2'
_chemical_formula_sum            'C52 H66 S5 Si2'
_chemical_formula_weight         907.52
_chemical_name_systematic        Th3-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/cc1jn1lt
_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                96.6629(12)
_cell_angle_beta                 99.0302(12)
_cell_angle_gamma                98.7364(11)
_cell_formula_units_Z            4
_cell_length_a                   14.9964(4)
_cell_length_b                   18.3543(5)
_cell_length_c                   19.3746(5)
_cell_measurement_reflns_used    8199
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      79.528
_cell_measurement_theta_min      2.461
_cell_volume                     5151.9(2)
_computing_cell_refinement
'SHELXTL, Acta Cryst., Sect. A 2008, 64, 112-122.'
_computing_data_collection       'APEX3 v2015.5.2'
_computing_data_reduction        'Saint, APEX v2014.11.0.'
_computing_molecular_graphics    Ortep3
_computing_publication_material  'APEX3 v2015.5.2'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution
'SHELXT, Acta Cryst., Sect. A 2015, A71, 3-8.'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.984
_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  0.0655
_diffrn_reflns_av_unetI/netI     0.0409
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            125655
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         79.528
_diffrn_reflns_theta_min         2.461
_exptl_absorpt_coefficient_mu    2.757
_exptl_absorpt_correction_T_max  0.861
_exptl_absorpt_correction_T_min  0.478
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Sadabs
_exptl_crystal_colour            'dark yellow'
_exptl_crystal_density_diffrn    1.170
_exptl_crystal_description       'prism frag'
_exptl_crystal_F_000             1944
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_size_max          0.314
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.056
_refine_diff_density_max         0.562
_refine_diff_density_min         -0.590
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1227
_refine_ls_number_reflns         22034
_refine_ls_number_restraints     46
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0642
_refine_ls_R_factor_gt           0.0442
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0583P)^2^+2.2874P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1035
_refine_ls_wR_factor_ref         0.1145
_reflns_Friedel_coverage         0.000
_reflns_number_gt                17074
_reflns_number_total             22034
_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.

2019-08-03
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C104 H132 S10 Si4'
_cod_original_formula_weight         1815.05
_cod_original_formula_moiety         'C104 H132 S10 Si4'
_cod_original_formula_units_Z            2
_cod_database_code               1542296
_shelx_estimated_absorpt_t_min   0.478
_shelx_estimated_absorpt_t_max   0.861
_shelxl_version_number           2014/6
_shelx_res_checksum              24230
_shelx_hkl_checksum              46373