Complexation between pentiptycene-based mono(crown ether)s and tetracationic cyclobis(paraquat-p-phenylene): who is the host or the guest?
Cao, Jing; Lu, Hai-Yan; Xiang, Jun-Feng; Chen, Chuan-Feng; Chemical communications (Cambridge, England) 46 (2010) 3586–3588; doi:10.1039/b924550b

data_7105555
_publ_section_title
;
 Complexation between pentiptycene-based mono(crown ether)s and
 tetracationic cyclobis(paraquat-p-phenylene): who is the host or the
 guest?
;
_journal_issue                   20
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              3586
_journal_page_last               3588
_journal_paper_doi               10.1039/b924550b
_journal_volume                  46
_journal_year                    2010
_chemical_formula_sum            'C104 H103 F24 N7 O12 P4'
_chemical_formula_weight         2222.81
_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                 91.39(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.542(4)
_cell_length_b                   29.698(6)
_cell_length_c                   19.395(4)
_cell_measurement_reflns_used    20543
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.01
_cell_measurement_theta_min      1.37
_cell_volume                     10101(4)
_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, 1997)'
_computing_structure_refinement  'SHELX-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELX-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0511
_diffrn_reflns_av_sigmaI/netI    0.0516
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            64094
_diffrn_reflns_theta_full        26.01
_diffrn_reflns_theta_max         26.01
_diffrn_reflns_theta_min         1.37
_exptl_absorpt_coefficient_mu    0.185
_exptl_absorpt_correction_T_max  0.9764
_exptl_absorpt_correction_T_min  0.9640
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2008)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.462
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4592
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.925
_refine_diff_density_min         -0.747
_refine_diff_density_rms         0.085
_refine_ls_extinction_coef       0.0020(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.813
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1361
_refine_ls_number_reflns         19815
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.813
_refine_ls_R_factor_all          0.1243
_refine_ls_R_factor_gt           0.1119
_refine_ls_shift/su_max          0.024
_refine_ls_shift/su_mean         0.003
_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          0.2934
_refine_ls_wR_factor_ref         0.3012
_reflns_number_gt                17219
_reflns_number_total             19815
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b924550b.txt
_cod_data_source_block           a
_cod_original_cell_volume        10101(3)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7105555