Complexation between triptycene-based macrotricyclic host and pi-extended viologens: formation of supramolecular poly[3]pseudorotaxanes
Ying Han; Ya-Kun Gu; Jun-Feng Xiang; Chuan-Feng Chen; Chem.Commun. 48 (2012) 11076–; doi:10.1039/c2cc36192b

data_7108561
_publ_section_title
;
 Complexation between triptycene-based macrotricyclic host and pi-extended
 viologens: formation of supramolecular poly[3]pseudorotaxanes
;
_journal_name_full               Chem.Commun.
_journal_page_first              11076
_journal_paper_doi               10.1039/c2cc36192b
_journal_volume                  48
_journal_year                    2012
_chemical_formula_moiety         'C76 H92 O20, C18 H24 N2 O2, 2(F6 P)'
_chemical_formula_sum            'C94 H116 F12 N2 O22 P2'
_chemical_formula_weight         1915.83
_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
_cell_angle_alpha                82.751(12)
_cell_angle_beta                 72.674(7)
_cell_angle_gamma                80.096(10)
_cell_formula_units_Z            2
_cell_length_a                   13.650(3)
_cell_length_b                   18.189(4)
_cell_length_c                   19.264(4)
_cell_measurement_reflns_used    14523
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.4777
_cell_measurement_theta_min      1.5788
_cell_volume                     4483.5(17)
_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 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Saturn724+ CCD'
_diffrn_measurement_method       '\w scans at fixed \c = 45\%'
_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  0.0541
_diffrn_reflns_av_sigmaI/netI    0.0810
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            33579
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.11
_exptl_absorpt_coefficient_mu    0.149
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7929
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2008)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.419
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2016
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.000
_refine_diff_density_min         -0.671
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.140
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1212
_refine_ls_number_reflns         15710
_refine_ls_number_restraints     42
_refine_ls_restrained_S_all      1.139
_refine_ls_R_factor_all          0.1529
_refine_ls_R_factor_gt           0.1189
_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^)+(0.1044P)^2^+10.7649P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2636
_refine_ls_wR_factor_ref         0.2869
_reflns_number_gt                11575
_reflns_number_total             15710
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2cc36192b.txt
_cod_data_source_block           a1-2
_cod_original_cell_volume        4483.5(15)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7108561