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_7224442
_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_sum            'C120 H146 F24 N6 O24 P4 S3'
_chemical_formula_weight         2732.49
_chemical_name_systematic
; 
 ? 
;
_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                79.04(3)
_cell_angle_beta                 69.65(3)
_cell_angle_gamma                60.46(3)
_cell_formula_units_Z            1
_cell_length_a                   15.109(3)
_cell_length_b                   15.144(3)
_cell_length_c                   16.813(3)
_cell_measurement_reflns_used    8987
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.4826
_cell_measurement_theta_min      1.2921
_cell_volume                     3137.2(15)
_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 0.986
_diffrn_measured_fraction_theta_max 0.986
_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  0.0436
_diffrn_reflns_av_sigmaI/netI    0.0646
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            29143
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         1.55
_exptl_absorpt_coefficient_mu    0.218
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7775
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2008)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.446
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1424
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.16
_refine_diff_density_max         2.088
_refine_diff_density_min         -0.863
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.130
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     934
_refine_ls_number_reflns         14169
_refine_ls_number_restraints     424
_refine_ls_restrained_S_all      2.209
_refine_ls_R_factor_all          0.1569
_refine_ls_R_factor_gt           0.1348
_refine_ls_shift/su_max          0.035
_refine_ls_shift/su_mean         0.004
_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          0.3371
_refine_ls_wR_factor_ref         0.3623
_reflns_number_gt                11306
_reflns_number_total             14169
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6ce00204h2.cif
_cod_data_source_block           mx2094b
_cod_depositor_comments
'Adding full bibliography for 7224439--7224442.cif.'
_cod_original_cell_volume        3137.2(11)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7224442