Formation of ternary complexes between a macrotricyclic host and hetero-guest pairs: an acid-base controlled selective complexation process.
Han, Tao; Chen, Chuan-Feng; Organic letters 9 (2007) 4207–4210; doi:10.1021/ol701770h

data_1505546
_publ_section_title
;
 Formation of ternary complexes between a macrotricyclic host and
 hetero-guest pairs: an acid-base controlled selective complexation
 process.
;
_journal_issue                   21
_journal_name_full               'Organic letters'
_journal_page_first              4207
_journal_page_last               4210
_journal_paper_doi               10.1021/ol701770h
_journal_volume                  9
_journal_year                    2007
_chemical_formula_moiety         'C47.33 H51.97 F7.20 N2.20 O9.19 P1.20'
_chemical_formula_sum            'C47.33 H51.97 F7.2 N2.2 O9.19 P1.2'
_chemical_formula_weight         972.70
_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                 105.74(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.706(3)
_cell_length_b                   20.186(4)
_cell_length_c                   19.259(4)
_cell_measurement_reflns_used    1834
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      2.6
_cell_volume                     4754.4(19)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalClear
_computing_publication_material  'CrystalStructure 3.7.0'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      113(2)
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0469
_diffrn_reflns_av_sigmaI/netI    0.0367
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            35290
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.95
_exptl_absorpt_coefficient_mu    0.150
_exptl_absorpt_correction_T_max  0.9764
_exptl_absorpt_correction_T_min  0.9621
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   crystalclear
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.359
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2031
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.846
_refine_diff_density_min         -0.713
_refine_diff_density_rms         0.099
_refine_ls_extinction_coef       0.010(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   1.626
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     857
_refine_ls_number_reflns         8354
_refine_ls_number_restraints     139
_refine_ls_restrained_S_all      1.660
_refine_ls_R_factor_all          0.1420
_refine_ls_R_factor_gt           0.1278
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3852
_refine_ls_wR_factor_ref         0.3975
_reflns_number_gt                6938
_reflns_number_total             8354
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol701770h-file004.cif
_cod_data_source_block           r070528a
_cod_original_cell_volume        4754.5(16)
_cod_original_formula_sum        'C47.33 H51.97 F7.20 N2.20 O9.19 P1.20'
_cod_database_code               1505546