[4]Pseudorotaxanes with remarkable self-sorting selectivities.
Jiang, Wei; Sattler, Dominik; Rissanen, Kari; Schalley, Christoph A.; Organic letters 13 (2011) 4502–4505; doi:10.1021/ol201618f

data_1502340
_publ_section_title
;
 [4]Pseudorotaxanes with remarkable self-sorting selectivities.
;
_journal_issue                   17
_journal_name_full               'Organic letters'
_journal_page_first              4502
_journal_page_last               4505
_journal_paper_doi               10.1021/ol201618f
_journal_volume                  13
_journal_year                    2011
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C152 H208 F12 N8 O34 P2'
_chemical_formula_sum            'C152 H208 F12 N8 O34 P2'
_chemical_formula_weight         2981.2
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_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_date             2011-06-11T15:14:45-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 95.860(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.1502(6)
_cell_length_b                   21.6375(10)
_cell_length_c                   27.7335(12)
_cell_measurement_reflns_used    9430
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      61.169
_cell_measurement_theta_min      0.883
_cell_measurement_wavelength     0.71073
_cell_volume                     8446.9(6)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.864
_diffrn_measured_fraction_theta_max 0.864
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_orient_matrix_type       'by Bruker AXS Collect from scalepack cell'
_diffrn_orient_matrix_UB_11      -0.218013E-1
_diffrn_orient_matrix_UB_12      -0.5861E-3
_diffrn_orient_matrix_UB_13      0.33179E-1
_diffrn_orient_matrix_UB_21      -0.676131E-1
_diffrn_orient_matrix_UB_22      0
_diffrn_orient_matrix_UB_23      -0.145881E-1
_diffrn_orient_matrix_UB_31      0.2765E-3
_diffrn_orient_matrix_UB_32      -0.462123E-1
_diffrn_orient_matrix_UB_33      -0.4208E-3
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54183
_diffrn_reflns_av_R_equivalents  0.129
_diffrn_reflns_av_unetI/netI     0.1012
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            46536
_diffrn_reflns_theta_full        58.11
_diffrn_reflns_theta_max         58.11
_diffrn_reflns_theta_min         3.2
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    0.929
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.172
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3172
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.824
_refine_diff_density_min         -0.472
_refine_diff_density_rms         0.129
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.336
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     917
_refine_ls_number_reflns         10216
_refine_ls_number_restraints     81
_refine_ls_restrained_S_all      1.339
_refine_ls_R_factor_all          0.2472
_refine_ls_R_factor_gt           0.1646
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_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          0.3976
_refine_ls_wR_factor_ref         0.4406
_reflns_number_gt                4715
_reflns_number_total             10216
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ol201618f_si_001.cif
_cod_data_source_block           11-4H-4PF6
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1502340