Construction of [2]rotaxane-based supramolecular polymers driven by wheel-stopper ππ interactions.
Zeng, Xianqiang; Deng, Hongmei; Jia, Xueshun; Cui, Lei; Li, Jian; Li, Chunju; Fang, Jianhui; Chemical communications (Cambridge, England) 54 (2018) 11634–11637; doi:10.1039/c8cc07188h

data_7122371
_publ_section_title
;
 Construction of [2]rotaxane-based supramolecular polymers driven by
 wheel-stopper \p\p interactions.
;
_journal_issue                   82
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              11634
_journal_page_last               11637
_journal_paper_doi               10.1039/c8cc07188h
_journal_volume                  54
_journal_year                    2018
_chemical_formula_sum            'C97 H114 N10 O18'
_chemical_formula_weight         1707.98
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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
;
2017-12-15 deposited with the CCDC.
2018-09-24 downloaded from the CCDC.
;
_cell_angle_alpha                76.822(14)
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_cell_angle_gamma                85.630(14)
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_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.53
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_computing_cell_refinement       'Bruker SAINT'
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_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_h_min       -19
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_diffrn_reflns_theta_full        26.00
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_exptl_absorpt_coefficient_mu    0.079
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_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.136
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
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_exptl_crystal_size_mid          0.17
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_platon_squeeze_details
;
;
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_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         19220
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.943
_refine_ls_R_factor_all          0.1585
_refine_ls_R_factor_gt           0.0658
_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^)+(0.1007P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1737
_refine_ls_wR_factor_ref         0.2077
_reflns_number_gt                7852
_reflns_number_total             19220
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c8cc07188h2.cif
_cod_data_source_block           1
_cod_depositor_comments          'Adding full bibliography for 7122371.cif.'
_cod_original_cell_volume        4994(9)
_cod_database_code               7122371