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_7153194
_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(C16 H22 N2), 4(F6 P)'
_chemical_formula_sum            'C108 H130 F24 N4 O20 P4'
_chemical_formula_weight         2384.04
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
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_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
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_cell_angle_beta                 95.454(3)
_cell_angle_gamma                113.008(3)
_cell_formula_units_Z            1
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_cell_length_b                   16.518(4)
_cell_length_c                   17.359(4)
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_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.46
_cell_measurement_theta_min      1.22
_cell_volume                     3384.1(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)'
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_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_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
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_diffrn_reflns_av_R_equivalents  0.0646
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_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            30264
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         1.22
_exptl_absorpt_coefficient_mu    0.146
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7325
_exptl_absorpt_correction_type   multi-scan
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_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.170
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
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_platon_squeeze_details
;
;
_refine_diff_density_max         2.120
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_refine_ls_extinction_method     none
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_refine_ls_number_reflns         15345
_refine_ls_number_restraints     76
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_refine_ls_R_factor_all          0.1317
_refine_ls_R_factor_gt           0.1017
_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          0.2564
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_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ob41700j.txt
_cod_data_source_block           mx1984
_cod_original_cell_volume        3384.2(13)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7153194