Complexation between Pentiptycene Derived Bis(crown ether)s and CBPQT4+ Salt: Ion-Controlled Switchable Processes and Changeable Role of the CBPQT4+ in Host-Guest Systems
Jing Cao; Jia-Bin Guo; Peng-Fei Li; Chuan-Feng Chen; Journal of Organic Chemistry 76 (2011) 1644–1652; doi:10.1021/jo102288r

data_4026109
_publ_section_title
;
 Complexation between Pentiptycene Derived Bis(crown ether)s and CBPQT4+
 Salt: Ion-Controlled Switchable Processes and Changeable Role of the
 CBPQT4+ in Host-Guest Systems
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              1644
_journal_page_last               1652
_journal_paper_doi               10.1021/jo102288r
_journal_volume                  76
_journal_year                    2011
_chemical_formula_moiety
'C76 H86 O20, 2(C36 H32 N4), 8(F6 P), 2(C2 H3 N), 2(O)'
_chemical_formula_sum            'C152 H156 F48 N10 O22 P8'
_chemical_formula_weight         3634.63
_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                 92.05(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   17.122(3)
_cell_length_b                   23.551(5)
_cell_length_c                   19.674(4)
_cell_measurement_reflns_used    868
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.17
_cell_volume                     7928(3)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_molecular_graphics    'XP in Siemens SHELXTL (Sheldrick, 1994)'
_computing_publication_material  'SHELX97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0615
_diffrn_reflns_av_sigmaI/netI    0.0386
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            81224
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.77
_exptl_absorpt_coefficient_mu    0.215
_exptl_absorpt_correction_T_max  0.9789
_exptl_absorpt_correction_T_min  0.9624
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2008)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.522
_exptl_crystal_description       strip
_exptl_crystal_F_000             3732
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.160
_refine_diff_density_min         -0.730
_refine_diff_density_rms         0.110
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.217
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1110
_refine_ls_number_reflns         13965
_refine_ls_number_restraints     69
_refine_ls_restrained_S_all      1.218
_refine_ls_R_factor_all          0.1613
_refine_ls_R_factor_gt           0.1524
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1809P)^2^+25.9621P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3864
_refine_ls_wR_factor_ref         0.3938
_reflns_number_gt                12791
_reflns_number_total             13965
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo102288r_si_002.cif
_cod_data_source_block           mx254
_cod_database_code               4026109