Perylene Diimide-Embedded Double [8]Helicenes.
Liu, Bo; Böckmann, Marcus; Jiang, Wei; Doltsinis, Nikos L.; Wang, Zhaohui; Journal of the American Chemical Society  (2020) –; doi:10.1021/jacs.0c00954

data_4134596
_publ_section_title
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 Perylene Diimide-Embedded Double [8]Helicenes.
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_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.0c00954
_journal_year                    2020
_chemical_formula_sum            'C98 H78 N2 O4'
_chemical_formula_weight         1347.62
_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   mixed
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                83.053(2)
_cell_angle_beta                 83.981(2)
_cell_angle_gamma                77.853(2)
_cell_formula_units_Z            4
_cell_length_a                   13.8600(3)
_cell_length_b                   17.3797(5)
_cell_length_c                   35.4965(5)
_cell_measurement_reflns_used    28881
_cell_measurement_temperature    169.99(13)
_cell_measurement_theta_max      67.8790
_cell_measurement_theta_min      2.6080
_cell_volume                     8269.9(3)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      169.99(13)
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1617
_diffrn_reflns_av_unetI/netI     0.0680
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            287682
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        66.493
_diffrn_reflns_theta_max         66.492
_diffrn_reflns_theta_min         2.516
_exptl_absorpt_coefficient_mu    0.504
_exptl_absorpt_correction_T_max  0.9895
_exptl_absorpt_correction_T_min  0.8184
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            'light red'
_exptl_crystal_density_diffrn    1.082
_exptl_crystal_description       needle
_exptl_crystal_F_000             2848
_exptl_crystal_size_max          0.414
_exptl_crystal_size_mid          0.021
_exptl_crystal_size_min          0.021
_refine_diff_density_max         0.785
_refine_diff_density_min         -0.459
_refine_diff_density_rms         0.147
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.291
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2003
_refine_ls_number_reflns         28806
_refine_ls_number_restraints     1067
_refine_ls_restrained_S_all      1.337
_refine_ls_R_factor_all          0.2147
_refine_ls_R_factor_gt           0.1651
_refine_ls_shift/su_max          0.003
_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          0.4012
_refine_ls_wR_factor_ref         0.4326
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13521
_reflns_number_total             28806
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja0c00954_si_005.cif
_cod_data_source_block           2_sq
_cod_database_code               4134596
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.818
_shelx_estimated_absorpt_t_max   0.989
_shelx_res_checksum              86874
_shelx_hkl_checksum              63721
_shelx_fab_checksum              36447