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_7057212
_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         'C129 H154 N4 O26'
_chemical_formula_sum            'C129 H154 N4 O26'
_chemical_formula_weight         2176.55
_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_Hall           '-P 2n 2ab'
_space_group_name_H-M_alt        'P b c n'
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_atom_sites_solution_hydrogens   geom
_audit_block_doi                 10.5517/ccdc.csd.cc1q4zhb
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-11-03 deposited with the CCDC.
2018-03-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
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_cell_length_b                   23.359(4)
_cell_length_c                   42.774(8)
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_cell_volume                     14095(5)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.3648
_diffrn_reflns_av_unetI/netI     0.1653
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       16
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_diffrn_reflns_point_group_measured_fraction_full 0.999
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_diffrn_reflns_theta_max         24.713
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.026
_exptl_crystal_description       block
_exptl_crystal_F_000             4656
_exptl_crystal_size_max          0.260
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_refine_ls_extinction_coef       0.0011(4)
_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'
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     728
_refine_ls_number_reflns         12015
_refine_ls_number_restraints     31
_refine_ls_restrained_S_all      1.173
_refine_ls_R_factor_all          0.3296
_refine_ls_R_factor_gt           0.1801
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+18.2468P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4347
_refine_ls_wR_factor_ref         0.4790
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4489
_reflns_number_total             12015
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7nj05192a2.cif
_cod_data_source_block           4d
_cod_depositor_comments
'Adding full bibliography for 7057212--7057213.cif.'
_cod_database_code               7057212
_shelx_shelxl_version_number     2014/7
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_shelx_res_checksum              81851
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