Solid-state “Russian doll”-like capsules based on a triptycene-derived macrotricyclic host with paraquat derivative and polycyclic aromatic hydrocarbons
Han, Ying; Liang, Tong-Ling; Hao, Xiang; Chen, Chuan-Feng; CrystEngComm 18 (2016) 4900–; doi:10.1039/C6CE00204H

data_7224441
_publ_section_title
;
 Solid-state &#x201C;Russian doll&#x201D;-like capsules based on a
 triptycene-derived macrotricyclic host with paraquat derivative and
 polycyclic aromatic hydrocarbons
;
_journal_issue                   26
_journal_name_full               CrystEngComm
_journal_page_first              4900
_journal_paper_doi               10.1039/C6CE00204H
_journal_volume                  18
_journal_year                    2016
_chemical_formula_moiety
'C76 H92 O20, 2(C16 H22 N2 O2), C6 H4 S4, 4(F6 P), 2(C2 H3 N) '
_chemical_formula_sum            'C118 H146 F24 N6 O24 P4 S4'
_chemical_formula_weight         2740.53
_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
_audit_update_record
;
2015-11-30 deposited with the CCDC.
2016-02-29 downloaded from the CCDC.
;
_cell_angle_alpha                69.85(2)
_cell_angle_beta                 78.78(2)
_cell_angle_gamma                60.465(16)
_cell_formula_units_Z            1
_cell_length_a                   15.070(4)
_cell_length_b                   15.155(3)
_cell_length_c                   16.795(4)
_cell_measurement_reflns_used    9509
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      1.55
_cell_volume                     3131.6(14)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_molecular_graphics    'Olex2 Ver 1.1'
_computing_publication_material  'SHELX97 (Sheldrick, 2008)'
_computing_structure_refinement  'Olex2 Ver 1.1'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'MM007-HF CCD(Saturn 724+)'
_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  0.1250
_diffrn_reflns_av_sigmaI/netI    0.1402
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            23175
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.39
_exptl_absorpt_coefficient_mu    0.235
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.318
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2007)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.453
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1428
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.842
_refine_diff_density_min         -0.584
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.433
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     816
_refine_ls_number_reflns         10928
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.433
_refine_ls_R_factor_all          0.1697
_refine_ls_R_factor_gt           0.1350
_refine_ls_shift/su_max          0.001
_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          0.3082
_refine_ls_wR_factor_ref         0.3333
_reflns_number_gt                7789
_reflns_number_total             10928
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6ce00204h2.cif
_cod_data_source_block           mx2020c
_cod_depositor_comments
'Adding full bibliography for 7224439--7224442.cif.'
_cod_original_cell_volume        3131.8(13)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7224441