Triptycene-derived macrotricyclic polyether containing an anthracene unit as a powerful host for 1,2-bis(pyridium)ethane, diquat and 2,7-diazapyrenium salt.
Gu, Ya-Kun; Zeng, Fei; Meng, Zheng; Chen, Chuan-Feng; Organic & biomolecular chemistry 12 (2014) 2850–2853; doi:10.1039/c4ob00310a

data_7153699
_publ_section_title
;
 Triptycene-derived macrotricyclic polyether containing an anthracene unit
 as a powerful host for 1,2-bis(pyridium)ethane, diquat and
 2,7-diazapyrenium salt.
;
_journal_issue                   18
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              2850
_journal_page_last               2853
_journal_paper_doi               10.1039/c4ob00310a
_journal_volume                  12
_journal_year                    2014
_chemical_formula_sum            'C79 H93.5 F12 N4.5 O16 P2'
_chemical_formula_weight         1652.02
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                68.93(3)
_cell_angle_beta                 79.43(3)
_cell_angle_gamma                73.05(3)
_cell_formula_units_Z            4
_cell_length_a                   17.928(4)
_cell_length_b                   21.795(4)
_cell_length_c                   26.597(5)
_cell_measurement_reflns_used    28033
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.4843
_cell_measurement_theta_min      1.3880
_cell_volume                     9240(4)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_molecular_graphics
;
 Mercury: visualization and analysis of crystal structures, C. F. Macrae,
 P. R. Edgington, P. McCabe, E. Pidcock, G. P. Shields, R. Taylor,
 M. Towler and J. van de Streek, J. Appl. Cryst., 39, 453-457, 2006.
;
_computing_publication_material  'SHELX-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELX-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELX-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Saturn724+ CCD'
_diffrn_measurement_method       '\w scans at fixed \c = 45\%'
_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  0.0542
_diffrn_reflns_av_sigmaI/netI    0.0883
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            86969
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         0.82
_exptl_absorpt_coefficient_mu    0.130
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.5881
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2008)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.188
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3460
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.30
_platon_squeeze_details
;
;
_refine_diff_density_max         1.025
_refine_diff_density_min         -0.510
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.293
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2056
_refine_ls_number_reflns         41863
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.293
_refine_ls_R_factor_all          0.1368
_refine_ls_R_factor_gt           0.0980
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2526
_refine_ls_wR_factor_ref         0.2765
_reflns_number_gt                25757
_reflns_number_total             41863
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ob00310a2.cif
_cod_data_source_block           a
_cod_original_cell_volume        9240(3)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7153699