Self-locked dipillar[5]arene-based pseudo[1]rotaxanes and bispseudo[1]rotaxanes with different lengths of bridging chains
Jiang, Shuo; Han, Ying; Cheng, Ming; Sun, Jing; Yan, Chao-Guo; Jiang, Juli; Wang, Leyong; New Journal of Chemistry 42 (2018) 7603–; doi:10.1039/C7NJ05192A

data_7057213
_publ_section_title
;
 Self-locked dipillar[5]arene-based pseudo[1]rotaxanes and
 bispseudo[1]rotaxanes with different lengths of bridging chains
;
_journal_issue                   10
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              7603
_journal_paper_doi               10.1039/C7NJ05192A
_journal_volume                  42
_journal_year                    2018
_chemical_formula_moiety         'C104 H124 N2 O22'
_chemical_formula_sum            'C104 H124 N2 O22'
_chemical_formula_weight         1754.04
_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
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-07-29 deposited with the CCDC.
2018-03-27 downloaded from the CCDC.
;
_cell_angle_alpha                62.389(4)
_cell_angle_beta                 77.747(4)
_cell_angle_gamma                81.705(4)
_cell_formula_units_Z            2
_cell_length_a                   12.413(2)
_cell_length_b                   22.404(3)
_cell_length_c                   22.568(3)
_cell_measurement_reflns_used    9884
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      23.13
_cell_measurement_theta_min      2.22
_cell_volume                     5427.1(14)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1204
_diffrn_reflns_av_unetI/netI     0.1528
_diffrn_reflns_Laue_measured_fraction_full 0.960
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            94446
_diffrn_reflns_point_group_measured_fraction_full 0.960
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         1.027
_exptl_absorpt_coefficient_mu    0.075
_exptl_absorpt_correction_T_max  0.985
_exptl_absorpt_correction_T_min  0.979
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.073
_exptl_crystal_description       block
_exptl_crystal_F_000             1876
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.200
_refine_diff_density_max         2.139
_refine_diff_density_min         -0.556
_refine_diff_density_rms         0.110
_refine_ls_extinction_coef       0.0017(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1172
_refine_ls_number_reflns         20551
_refine_ls_number_restraints     48
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.3110
_refine_ls_R_factor_gt           0.2000
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1399P)^2^+57.4886P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4349
_refine_ls_wR_factor_ref         0.4712
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10261
_reflns_number_total             20551
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7nj05192a2.cif
_cod_data_source_block           3b
_cod_depositor_comments
'Adding full bibliography for 7057212--7057213.cif.'
_cod_original_cell_volume        5426.9(14)
_cod_database_code               7057213
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.979
_shelx_estimated_absorpt_t_max   0.985
_shelx_res_checksum              35970
_shelx_fab_checksum              99979