Efficient Potassium-Ion-Templated Synthesis and Controlled Destruction of [2]Rotaxanes Based on Cascade Complexes
Tao Han; Chuan-Feng Chen; Journal of Organic Chemistry 73 (2008) 7735–7742; doi:10.1021/jo801522f

data_4023718
_publ_section_title
;
 Efficient Potassium-Ion-Templated Synthesis and Controlled
 Destruction of [2]Rotaxanes Based on Cascade Complexes
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              7735
_journal_page_last               7742
_journal_paper_doi               10.1021/jo801522f
_journal_volume                  73
_journal_year                    2008
_chemical_formula_moiety         'C111.50 H136.25 F12 K2 N14.75 O22 P2'
_chemical_formula_sum            'C111.5 H136.25 F12 K2 N14.75 O22 P2'
_chemical_formula_weight         2403.24
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                88.545(6)
_cell_angle_beta                 87.286(6)
_cell_angle_gamma                66.908(6)
_cell_formula_units_Z            2
_cell_length_a                   14.386(3)
_cell_length_b                   14.858(4)
_cell_length_c                   29.807(8)
_cell_measurement_reflns_used    10951
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.9
_cell_measurement_theta_min      1.6
_cell_volume                     5854(3)
_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 0.976
_diffrn_measured_fraction_theta_max 0.976
_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     0.71070
_diffrn_reflns_av_R_equivalents  0.0476
_diffrn_reflns_av_sigmaI/netI    0.1291
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            43940
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.63
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.202
_exptl_absorpt_correction_T_max  0.9801
_exptl_absorpt_correction_T_min  0.9531
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Crystalclear
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.363
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             2521
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.847
_refine_diff_density_min         -0.873
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1651
_refine_ls_number_reflns         20129
_refine_ls_number_restraints     320
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0982
_refine_ls_R_factor_gt           0.0795
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1042P)^2^+8.7464P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2042
_refine_ls_wR_factor_ref         0.2193
_reflns_number_gt                15834
_reflns_number_total             20129
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo801522f_si_003.cif
_cod_data_source_block           shelxl
_cod_original_formula_sum        'C111.50 H136.25 F12 K2 N14.75 O22 P2'
_cod_database_code               4023718