Convergent heteroditopic cyclo[6]aramides as macrocyclic ion-pair receptors for constructing [2]pseudorotaxanes
Jinchuan Hu; Long Chen; Jie Shen; Jian Luo; Pengchi Deng; Yi Ren; Huaqiang Zeng; Wen Feng; Lihua Yuan; Chem.Commun. 50 (2014) 8024–; doi:10.1039/C4CC02557A

data_7115300
_publ_section_title
;
 Convergent heteroditopic cyclo[6]aramides as macrocyclic ion-pair
 receptors for constructing [2]pseudorotaxanes
;
_journal_name_full               Chem.Commun.
_journal_page_first              8024
_journal_paper_doi               10.1039/C4CC02557A
_journal_volume                  50
_journal_year                    2014
_chemical_formula_moiety         'C71 H88 N6 O15'
_chemical_formula_sum            'C71 H88 N6 O15'
_chemical_formula_weight         1265.47
_chemical_name_systematic
;
 ? 
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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_date             2013-03-13
_audit_creation_method
;
  Olex2 1.1
  (compiled 2011.11.01 svn.r2039, GUI svn.r3906)
;
_cell_angle_alpha                86.099(3)
_cell_angle_beta                 78.810(3)
_cell_angle_gamma                67.459(4)
_cell_formula_units_Z            2
_cell_length_a                   15.0617(6)
_cell_length_b                   15.8532(5)
_cell_length_c                   20.3366(6)
_cell_measurement_reflns_used    9023
_cell_measurement_temperature    143.00(10)
_cell_measurement_theta_max      29.1676
_cell_measurement_theta_min      2.8894
_cell_volume                     4399.6(3)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
SHELXL, G.M. Sheldrick, Acta Cryst.
2008). A64, 112-122
;
_computing_structure_solution
;
SHELXS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_diffrn_ambient_temperature      143.00(10)
_diffrn_detector_area_resol_mean 16.0874
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details
;
  1 omega  -22.00   53.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.8924   77.0000 -180.0000 75

  2 omega  -25.00   23.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.8924  -99.0000 -150.0000 48

  3 omega   69.00   95.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       20.0174  178.0000  -60.0000 26

  4 omega  -13.00   93.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       20.0174    0.0000 -180.0000 106

  5 omega   63.00   96.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       20.0174  178.0000 -150.0000 33

  6 omega  -49.00  -23.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       20.0174    0.0000 -180.0000 26

  7 omega    2.00   52.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       20.0174   61.0000   98.0000 50

  8 omega  -15.00   50.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       20.0174  -77.0000  -30.0000 65
;
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0255668000
_diffrn_orient_matrix_UB_12      0.0322758000
_diffrn_orient_matrix_UB_13      -0.0224094000
_diffrn_orient_matrix_UB_21      0.0424135000
_diffrn_orient_matrix_UB_22      0.0096784000
_diffrn_orient_matrix_UB_23      -0.0125094000
_diffrn_orient_matrix_UB_31      0.0153817000
_diffrn_orient_matrix_UB_32      -0.0348049000
_diffrn_orient_matrix_UB_33      -0.0246065000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0290
_diffrn_reflns_av_unetI/netI     0.0809
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            36605
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.90
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_source_current           n/a
_diffrn_source_voltage           n/a
_exptl_absorpt_coefficient_mu    0.067
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.89544
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.955
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1352
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.433
_refine_diff_density_min         -0.401
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.946
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     852
_refine_ls_number_reflns         17942
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.951
_refine_ls_R_factor_all          0.1306
_refine_ls_R_factor_gt           0.0848
_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^)+(0.1588P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2359
_refine_ls_wR_factor_ref         0.2638
_reflns_number_gt                9562
_reflns_number_total             17942
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4cc02557a2.cif
_cod_data_source_block           121225_s5_hjc
_cod_database_code               7115300
_chemical_oxdiff_formula         C12H14N2O3
_reflns_odcompleteness_completeness 99.86
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32