Lemniscular [16]Cycloparaphenylene: A Radially Conjugated Figure-Eight Aromatic Molecule.
Senthilkumar, Kabali; Kondratowicz, Mateusz; Lis, Tadeusz; Chmielewski, Piotr J.; Cybińska, Joanna; Zafra, José L; Casado, Juan; Vives, Thomas; Crassous, Jeanne; Favereau, Ludovic; Stępień, Marcin; Journal of the American Chemical Society 141 (2019) 7421–7427; doi:10.1021/jacs.9b01797

data_4128691
_publ_section_title
;
 Lemniscular [16]Cycloparaphenylene: A Radially Conjugated Figure-Eight
 Aromatic Molecule.
;
_journal_issue                   18
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7421
_journal_page_last               7427
_journal_paper_doi               10.1021/jacs.9b01797
_journal_volume                  141
_journal_year                    2019
_chemical_formula_moiety         'C24 H12 Br4 N2'
_chemical_formula_sum            'C24 H12 Br4 N2'
_chemical_formula_weight         648.00
_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-2013
_cell_angle_alpha                111.06(2)
_cell_angle_beta                 97.93(2)
_cell_angle_gamma                92.75(2)
_cell_formula_units_Z            4
_cell_length_a                   12.044(2)
_cell_length_b                   12.843(2)
_cell_length_c                   15.312(3)
_cell_measurement_reflns_used    7808
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28
_cell_measurement_theta_min      2.8
_cell_volume                     2176.9(7)
_computing_cell_refinement       'CrysAlis RED; Oxford-Diffraction Poland, 2003'
_computing_data_collection       'CrysAlis CCD; Oxford-Diffraction Poland, 2003'
_computing_data_reduction        'CrysAlis RED; Oxford-Diffraction Poland, 2003'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.893
_diffrn_measurement_device_type  'Xcalibur with Onyx CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0457
_diffrn_reflns_av_unetI/netI     0.0720
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.893
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            15280
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.893
_diffrn_reflns_theta_full        25.500
_diffrn_reflns_theta_max         28.705
_diffrn_reflns_theta_min         2.891
_exptl_absorpt_coefficient_mu    7.409
_exptl_absorpt_correction_T_max  0.203
_exptl_absorpt_correction_T_min  0.092
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(CrysAlis RED; Oxford Diffraction, 2003)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.977
_exptl_crystal_description       block
_exptl_crystal_F_000             1240
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.440
_exptl_crystal_size_min          0.350
_refine_diff_density_max         0.924
_refine_diff_density_min         -1.864
_refine_diff_density_rms         0.189
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     541
_refine_ls_number_reflns         10063
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0698
_refine_ls_R_factor_gt           0.0534
_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^)+(0.0650P)^2^+2.0357P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1305
_refine_ls_wR_factor_ref         0.1489
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8069
_reflns_number_total             10063
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja9b01797_si_003.cif
_cod_data_source_block           KSK271A
_cod_database_code               4128691
_shelx_estimated_absorpt_t_min   0.119
_shelx_estimated_absorpt_t_max   0.181
_shelxl_version_number           2013-2
_shelx_res_checksum              90571
_shelx_hkl_checksum              85321