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_7153700
_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            'C74 H83 F12 N2 O16 P2'
_chemical_formula_weight         1546.36
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 112.64(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   33.928(7)
_cell_length_b                   26.606(5)
_cell_length_c                   41.298(8)
_cell_measurement_reflns_used    42522
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.3405
_cell_measurement_theta_min      1.0043
_cell_volume                     34407(14)
_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 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'MM007HF + CCD (Saturn724+)'
_diffrn_measurement_method       '\w scans at fixed \c = 45\%'
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0827
_diffrn_reflns_av_sigmaI/netI    0.1187
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_limit_l_min       -49
_diffrn_reflns_number            68412
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.00
_exptl_absorpt_coefficient_mu    0.135
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6587
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2008)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.194
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             12912
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.09
_platon_squeeze_details
;
;
_refine_diff_density_max         1.942
_refine_diff_density_min         -0.563
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.352
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1916
_refine_ls_number_reflns         30084
_refine_ls_number_restraints     86
_refine_ls_restrained_S_all      1.357
_refine_ls_R_factor_all          0.1696
_refine_ls_R_factor_gt           0.1200
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.001
_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          0.2932
_refine_ls_wR_factor_ref         0.3159
_reflns_number_gt                16423
_reflns_number_total             30084
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ob00310a2.cif
_cod_data_source_block           a
_cod_original_cell_volume        34407(12)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7153700