Complexation of a pentiptycene-derived trans-bis(crown ether) host with different terminally functionalized paraquat derivatives in solution and the solid state: a switchable complexation process controlled by potassium ions.
Ma, Ying-Xian; Han, Ying; Cao, Jing; Chen, Chuan-Feng; Organic & biomolecular chemistry 11 (2013) 8183–8190; doi:10.1039/c3ob41700j

data_7153195
_publ_section_title
;
 Complexation of a pentiptycene-derived trans-bis(crown ether) host with
 different terminally functionalized paraquat derivatives in solution and
 the solid state: a switchable complexation process controlled by
 potassium ions.
;
_journal_issue                   47
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              8183
_journal_page_last               8190
_journal_paper_doi               10.1039/c3ob41700j
_journal_volume                  11
_journal_year                    2013
_chemical_formula_moiety         'C76 H86 O20, 2(C24 H20 Br2 N2), 4(F6 P)'
_chemical_formula_sum            'C124 H126 Br4 F24 N4 O20 P4'
_chemical_formula_weight         2891.81
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 105.57(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   15.192(3)
_cell_length_b                   23.492(5)
_cell_length_c                   21.641(4)
_cell_measurement_reflns_used    18970
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.42
_cell_measurement_theta_min      1.31
_cell_volume                     7440(3)
_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 0.999
_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  0.0887
_diffrn_reflns_av_sigmaI/netI    0.0949
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            50142
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.39
_exptl_absorpt_coefficient_mu    1.213
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6507
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2007)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.291
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2948
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.33
_refine_diff_density_max         2.622
_refine_diff_density_min         -1.012
_refine_diff_density_rms         0.168
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.866
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     811
_refine_ls_number_reflns         13068
_refine_ls_number_restraints     542
_refine_ls_restrained_S_all      1.967
_refine_ls_R_factor_all          0.2400
_refine_ls_R_factor_gt           0.2053
_refine_ls_shift/su_max          0.021
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.5146
_refine_ls_wR_factor_ref         0.5444
_reflns_number_gt                7752
_reflns_number_total             13068
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ob41700j.txt
_cod_data_source_block           mx2040
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7153195