Guest-Dependent Complexation of Triptycene-Based Macrotricyclic Host with Paraquat Derivatives and Secondary Ammonium Salts: A Chemically Controlled Complexation Process
Jian-Min Zhao; Qian-Shou Zong; Tao Han; Jun-Feng Xiang; Chuan-Feng Chen; Journal of Organic Chemistry 73 (2008) 6800–6806; doi:10.1021/jo801170t

data_4023657
_publ_section_title
;
 Guest-Dependent Complexation of Triptycene-Based Macrotricyclic
 Host with Paraquat Derivatives and Secondary Ammonium Salts:
 A Chemically Controlled Complexation Process
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              6800
_journal_page_last               6806
_journal_paper_doi               10.1021/jo801170t
_journal_volume                  73
_journal_year                    2008
_chemical_formula_moiety         'C114 H115 F12 N5 O16 P2'
_chemical_formula_sum            'C114 H115 F12 N5 O16 P2'
_chemical_formula_weight         2101.05
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 107.146(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.274(3)
_cell_length_b                   20.198(3)
_cell_length_c                   29.295(5)
_cell_measurement_reflns_used    20057
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1.2
_cell_volume                     11464(3)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalClear
_computing_publication_material  'CrystalStructure 3.7.0'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      113(2)
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0504
_diffrn_reflns_av_sigmaI/netI    0.1037
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            84645
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.24
_exptl_absorpt_coefficient_mu    0.120
_exptl_absorpt_correction_T_max  0.9764
_exptl_absorpt_correction_T_min  0.9672
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'numabs (Rigaku, 2005)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.217
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4400
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.20
_platon_squeeze_details
;
;
_refine_diff_density_max         1.020
_refine_diff_density_min         -0.560
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1382
_refine_ls_number_reflns         20168
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.1299
_refine_ls_R_factor_gt           0.1033
_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^)+(0.1722P)^2^+10.3712P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2831
_refine_ls_wR_factor_ref         0.3094
_reflns_number_gt                14393
_reflns_number_total             20168
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo801170t_si_005.cif
_cod_data_source_block           shelxl
_cod_database_code               4023657