A pillar[5]arene and crown ether fused bicyclic host: synthesis, guest discrimination and simultaneous binding of two guests with different shapes, sizes and electronic constitutions
Wei-Bo Hu; Hong-Mei Yang; Wen-Jing Hu; Ming-Liang Ma; Xiao-Li Zhao; Xian-Qiang Mi; Yahu A. Liu; Jiu-Sheng Li; Biao Jiang; Ke Wen; Chem.Commun. 50 (2014) 10460–; doi:10.1039/C4cc01810A

data_7115554
_publ_section_title
;
 A pillar[5]arene and crown ether fused bicyclic host: synthesis, guest
 discrimination and simultaneous binding of two guests with different
 shapes, sizes and electronic constitutions
;
_journal_name_full               Chem.Commun.
_journal_page_first              10460
_journal_paper_doi               10.1039/C4cc01810A
_journal_volume                  50
_journal_year                    2014
_chemical_formula_sum            'C87 H88 F12 N4 O18 P2'
_chemical_formula_weight         1767.55
_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                 108.610(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.3256(14)
_cell_length_b                   36.543(3)
_cell_length_c                   19.3027(18)
_cell_measurement_reflns_used    3729
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      14.33
_cell_measurement_theta_min      2.23
_cell_volume                     9576.6(15)
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1422
_diffrn_reflns_av_sigmaI/netI    0.1293
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_k_min       -43
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_diffrn_reflns_theta_min         1.11
_exptl_absorpt_coefficient_mu    0.132
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.226
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
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_refine_diff_density_max         0.521
_refine_diff_density_min         -0.216
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.902
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1068
_refine_ls_number_reflns         16859
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.902
_refine_ls_R_factor_all          0.2699
_refine_ls_R_factor_gt           0.1030
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1828P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4cc01810a2.cif
_cod_data_source_block           z
_cod_original_cell_volume        9576.7(16)
_cod_database_code               7115554