Helically Locked Tethered Twistacenes.
Bedi, Anjan; Shimon, Linda J. W.; Gidron, Ori; Journal of the American Chemical Society 140 (2018) 8086–8090; doi:10.1021/jacs.8b04447

data_4132505
_publ_section_title
;
 Helically Locked Tethered Twistacenes.
;
_journal_issue                   26
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              8086
_journal_page_last               8090
_journal_paper_doi               10.1021/jacs.8b04447
_journal_volume                  140
_journal_year                    2018
_chemical_formula_moiety         'C46 H28 F12 O2, 0.5(C6 H14)'
_chemical_formula_sum            'C49 H35 F12 O2'
_chemical_formula_weight         883.77
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/4
_cell_angle_alpha                90
_cell_angle_beta                 107.9630(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.2853(8)
_cell_length_b                   15.2445(7)
_cell_length_c                   17.0808(9)
_cell_measurement_reflns_used    65186
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.57
_cell_measurement_theta_min      2.48
_cell_volume                     4033.8(3)
_computing_cell_refinement       'Bruker Apex3'
_computing_data_collection       'Bruker Apex3'
_computing_data_reduction        'Bruker Apex3'
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker Kappa ApexII CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0826
_diffrn_reflns_av_unetI/netI     0.0667
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            65186
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.573
_diffrn_reflns_theta_min         2.470
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.126
_exptl_absorpt_correction_T_max  0.978
_exptl_absorpt_correction_T_min  0.964
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS Bruker'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.455
_exptl_crystal_description       prism
_exptl_crystal_F_000             1812
_exptl_crystal_size_max          0.800
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.180
_refine_diff_density_max         1.172
_refine_diff_density_min         -0.826
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     626
_refine_ls_number_reflns         12354
_refine_ls_number_restraints     72
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.1174
_refine_ls_R_factor_gt           0.0703
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0911P)^2^+4.5698P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1725
_refine_ls_wR_factor_ref         0.2055
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7988
_reflns_number_total             12354
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja8b04447_si_005.cif
_cod_data_source_block           C4tether
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4132505
_shelx_shelxl_version_number     2016/4
_shelx_estimated_absorpt_t_min   0.906
_shelx_estimated_absorpt_t_max   0.978
_shelx_res_checksum              44539
_shelx_hkl_checksum              44935