X-shaped thiadiazole-containing double [7]heterohelicene with strong chiroptical response and π-stacked homochiral assembly.
Hong, Juan; Xiao, Xuxian; Liu, Haoliang; Fu, Lin; Wang, Xin-Chang; Zhou, Long; Wang, Xiao-Ye; Qiu, Zijie; Cao, Xiao-Yu; Narita, Akimitsu; Müllen, Klaus; Hu, Yunbin; Chemical communications (Cambridge, England) 57 (2021) 5566–5569; doi:10.1039/d1cc01631h

data_7128261
_publ_section_title
;
 X-shaped thiadiazole-containing double [7]heterohelicene with strong
 chiroptical response and \p-stacked homochiral assembly.
;
_journal_issue                   45
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              5566
_journal_page_last               5569
_journal_paper_doi               10.1039/d1cc01631h
_journal_volume                  57
_journal_year                    2021
_chemical_formula_sum            'C101 H70 Cl2 N16 S8'
_chemical_formula_weight         1835.11
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2020-08-21 deposited with the CCDC.	2021-04-29 downloaded from the CCDC.
;
_cell_angle_alpha                94.827(14)
_cell_angle_beta                 107.933(12)
_cell_angle_gamma                94.992(13)
_cell_formula_units_Z            2
_cell_length_a                   15.056(3)
_cell_length_b                   16.373(3)
_cell_length_c                   19.923(4)
_cell_measurement_reflns_used    2154
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      18.51
_cell_measurement_theta_min      2.74
_cell_volume                     4622.9(16)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1718
_diffrn_reflns_av_unetI/netI     0.2696
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            63549
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.432
_exptl_absorpt_coefficient_mu    0.308
_exptl_absorpt_correction_T_max  0.9989
_exptl_absorpt_correction_T_min  0.9923
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.318
_exptl_crystal_description       block
_exptl_crystal_F_000             1900
_exptl_crystal_size_max          0.222
_exptl_crystal_size_mid          0.063
_exptl_crystal_size_min          0.033
_refine_diff_density_max         0.289
_refine_diff_density_min         -0.426
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.852
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1171
_refine_ls_number_reflns         16275
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      0.852
_refine_ls_R_factor_all          0.2487
_refine_ls_R_factor_gt           0.0840
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0760P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1680
_refine_ls_wR_factor_ref         0.2147
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5012
_reflns_number_total             16275
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1cc01631h2.cif
_cod_data_source_block           HuYunBin02
_cod_depositor_comments
'Adding full bibliography for 7128259--7128261.cif.'
_cod_database_code               7128261
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              72380
_shelx_hkl_checksum              82964
_platon_squeeze_void_probe_radius 1.20