The marriage of endo-cavity and exo-wall complexation provides a facile strategy for supramolecular polymerization
Shilu Wang; Yiliang Wang; Zhenxia Chen; Yuejian Lin; Linhong Weng; Kang Han; Jian Li; Xueshun Jia; Chunju Li; Chem.Commun. 51 (2015) 3434–; doi:10.1039/C4cc08820D

data_7116516
_publ_section_title
;
 The marriage of endo-cavity and exo-wall complexation provides a facile
 strategy for supramolecular polymerization
;
_journal_name_full               Chem.Commun.
_journal_page_first              3434
_journal_paper_doi               10.1039/C4cc08820D
_journal_volume                  51
_journal_year                    2015
_chemical_formula_sum            'C64 H88 N O16'
_chemical_formula_weight         1127.35
_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
_audit_update_record
;
2014-04-02 deposited with the CCDC.
2015-01-20 downloaded from the CCDC.
;
_cell_angle_alpha                95.097(8)
_cell_angle_beta                 99.985(8)
_cell_angle_gamma                107.517(8)
_cell_formula_units_Z            2
_cell_length_a                   12.306(7)
_cell_length_b                   12.532(7)
_cell_length_c                   25.592(14)
_cell_measurement_reflns_used    2767
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      20.74
_cell_measurement_theta_min      2.15
_cell_volume                     3665(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_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 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0249
_diffrn_reflns_av_sigmaI/netI    0.0608
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            19017
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         1.78
_exptl_absorpt_coefficient_mu    0.073
_exptl_absorpt_correction_T_max  0.9928
_exptl_absorpt_correction_T_min  0.9856
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    1.022
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1214
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.401
_refine_diff_density_min         -0.654
_refine_diff_density_rms         0.181
_refine_ls_extinction_coef       0.021(4)
_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   1.521
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     730
_refine_ls_number_reflns         12751
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.521
_refine_ls_R_factor_all          0.2598
_refine_ls_R_factor_gt           0.1742
_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          0.4488
_refine_ls_wR_factor_ref         0.5059
_reflns_number_gt                5232
_reflns_number_total             12751
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4cc08820d2.cif
_cod_data_source_block           101207a_0m
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7116516