2,2’-Biphen[n]arenes (n = 4‒8): one-step, high-yield synthesis and host‒guest properties
Dai, Lu; Ding, Zhi-Jun; Cui, Lei; Li, Jian; Jia, Xueshun; Li, Chunju; Chem. Commun.  (2017) –; doi:10.1039/C7CC06767D

data_7120796
_publ_section_title
;
 2,2&#x2019;-Biphen[n]arenes (n = 4--8): one-step, high-yield synthesis
 and host--guest properties
;
_journal_name_full               'Chem. Commun.'
_journal_paper_doi               10.1039/C7CC06767D
_journal_year                    2017
_chemical_formula_sum            'C68 H72 N0 O8'
_chemical_formula_weight         1017.25
_chemical_name_systematic
;
 ?
;
_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'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2017-08-09 deposited with the CCDC.
2017-10-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.603(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.9705(5)
_cell_length_b                   26.3806(7)
_cell_length_c                   14.5006(4)
_cell_measurement_reflns_used    2168
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      0.882
_cell_measurement_theta_min      0.861
_cell_volume                     5488.0(3)
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0349
_diffrn_reflns_av_unetI/netI     0.0375
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            32626
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.286
_diffrn_reflns_theta_min         3.080
_exptl_absorpt_coefficient_mu    0.626
_exptl_absorpt_correction_T_max  0.882
_exptl_absorpt_correction_T_min  0.861
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.231
_exptl_crystal_description       EtBP4
_exptl_crystal_F_000             2176
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         1.068
_refine_diff_density_min         -0.848
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     693
_refine_ls_number_reflns         11138
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.1248
_refine_ls_R_factor_gt           0.0947
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0890P)^2^+11.5115P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2403
_refine_ls_wR_factor_ref         0.2620
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7732
_reflns_number_total             11138
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7cc06767d2.cif
_cod_data_source_block           BP6
_cod_database_code               7120796
_shelx_estimated_absorpt_t_min   0.834
_shelx_estimated_absorpt_t_max   0.885
_shelxl_version_number           2014-3
_shelx_res_checksum              47695