Complexation between a triptycene-derived oxacalixarene and π-extended viologens: linker-length-dependent orientation of the macrocycles in pseudo[3]rotaxanes.
Wang, Han-Xiao; Hu, Shu-Zhen; Shi, Qiang; Chen, Chuan-Feng; Organic & biomolecular chemistry 14 (2016) 10481–10488; doi:10.1039/c6ob02093c

data_7155316
_publ_section_title
;
 Complexation between a triptycene-derived oxacalixarene and \p-extended
 viologens: linker-length-dependent orientation of the macrocycles in
 pseudo[3]rotaxanes.
;
_journal_issue                   44
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              10481
_journal_page_last               10488
_journal_paper_doi               10.1039/c6ob02093c
_journal_volume                  14
_journal_year                    2016
_chemical_formula_moiety         '2(C56 H32 N4 O4), C14 H16 N2, 2(F6 P)'
_chemical_formula_sum            'C126 H80 F12 N10 O8 P2'
_chemical_formula_weight         2151.94
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-03-30 deposited with the CCDC.
2016-10-12 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 101.78(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.813(5)
_cell_length_b                   19.940(4)
_cell_length_c                   27.557(6)
_cell_measurement_reflns_used    30019
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.4822
_cell_measurement_theta_min      1.2699
_cell_volume                     13885(5)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_molecular_graphics
;
 Mercury: visualization and analysis of crystal structures, C. F. Macrae,
 P. R. Edgington, P. McCabe, E. Pidcock, G. P. Shields, R. Taylor,
 M. Towler and J. van de Streek, J. Appl. Cryst., 39, 453-457, 2006.
;
_computing_publication_material  'SHELX-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELX-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELX-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'MM007HF + CCD (Saturn724+)'
_diffrn_measurement_method       '\w scans at fixed \c = 45\%'
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0903
_diffrn_reflns_av_sigmaI/netI    0.0980
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            77657
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         0.99
_exptl_absorpt_coefficient_mu    0.098
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6371
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2008)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.029
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             4432
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_platon_squeeze_details
;
;
_refine_diff_density_max         0.626
_refine_diff_density_min         -0.345
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.334
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1425
_refine_ls_number_reflns         24382
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.334
_refine_ls_R_factor_all          0.1595
_refine_ls_R_factor_gt           0.1101
_refine_ls_shift/su_max          0.078
_refine_ls_shift/su_mean         0.011
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2757
_refine_ls_wR_factor_ref         0.3004
_reflns_number_gt                13795
_reflns_number_total             24382
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6ob02093c2.cif
_cod_data_source_block           a
_cod_depositor_comments
'Adding full bibliography for 7155316--7155317.cif.'
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7155316