Azobenzene-Bridged Expanded "Texas-sized" Box: A Dual-Responsive Receptor for Aryl Dianion Encapsulation.
Chi, Xiaodong; Cen, Wanglai; Queenan, Jack A.; Long, Lingliang; Lynch, Vincent M.; Khashab, Niveen M.; Sessler, Jonathan L.; Journal of the American Chemical Society 141 (2019) 6468–6472; doi:10.1021/jacs.9b01241

data_4128245
_publ_section_title
;
 Azobenzene-Bridged Expanded &quot;Texas-sized&quot; Box: A
 Dual-Responsive Receptor for Aryl Dianion Encapsulation.
;
_journal_issue                   16
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              6468
_journal_page_last               6472
_journal_paper_doi               10.1021/jacs.9b01241
_journal_volume                  141
_journal_year                    2019
_chemical_formula_moiety         'C50 H42 N14 4+, 4 P F6 1-'
_chemical_formula_sum            'C50 H42 F24 N14 P4'
_chemical_formula_weight         1418.85
_chemical_name_systematic        'Azo-TxSB 1'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2018-09-06 deposited with the CCDC.
2019-02-01 downloaded from the CCDC.
;
_cell_angle_alpha                93.970(5)
_cell_angle_beta                 107.494(7)
_cell_angle_gamma                110.870(5)
_cell_formula_units_Z            1
_cell_length_a                   11.3484(6)
_cell_length_b                   13.5641(6)
_cell_length_c                   16.0193(16)
_cell_measurement_reflns_used    3973
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      67.7
_cell_measurement_theta_min      4.13
_cell_volume                     2154.1(3)
_computing_cell_refinement
'CrysAlisPro V 1.171.39.46, Agilent Technologies'
_computing_data_collection
'CrysAlisPro V 1.171.39.46, Agilent Technologies'
_computing_data_reduction
'CrysAlisPro V 1.171.39.46, Agilent Technologies'
_computing_molecular_graphics    'XP SHELXTL/PC, Siemens Analytical'
_computing_publication_material  'Shelxl-2016/6, Sheldrick, G. M.'
_computing_structure_refinement  'Shelxl-2016/6, Sheldrick, G. M.'
_computing_structure_solution
;

Sheldrick, G. M. (2015). Acta Cryst. A71, 3-8. SHELXT.  An Integrated Space Group 
and Crystal Structure Determination Program.  

;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Agilent SuperNova with Atlas S2 CCD'
_diffrn_measurement_method       \w-scans
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0342
_diffrn_reflns_av_unetI/netI     0.0447
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            15654
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.232
_diffrn_reflns_theta_min         2.951
_diffrn_source                   'microfocus sealed tube'
_exptl_absorpt_coefficient_mu    1.598
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.539
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.094
_exptl_crystal_description       plate
_exptl_crystal_F_000             716
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.066
_refine_diff_density_max         0.492
_refine_diff_density_min         -0.423
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         7850
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0985
_refine_ls_R_factor_gt           0.0766
_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^)+(0.0973P)^2^+1.5860P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2073
_refine_ls_wR_factor_ref         0.2265
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5303
_reflns_number_total             7850
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja9b01241_si_002.cif
_cod_data_source_block           shelx
_cod_database_code               4128245
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.741
_shelx_estimated_absorpt_t_max   0.902
_platon_squeeze_void_probe_radius 1.20
_shelx_res_checksum              22062
_shelx_hkl_checksum              17120
_shelx_fab_checksum              11486