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_7108562
_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_sum            'C98 H118 F12 N2 O22 P2'
_chemical_formula_weight         1965.88
_chemical_name_systematic
;
?
;
_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                72.17(3)
_cell_angle_beta                 88.99(3)
_cell_angle_gamma                83.52(3)
_cell_formula_units_Z            1
_cell_length_a                   12.768(3)
_cell_length_b                   13.623(3)
_cell_length_c                   14.010(3)
_cell_measurement_reflns_used    7583
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.4750
_cell_measurement_theta_min      1.5272
_cell_volume                     2304.6(10)
_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  '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  0.0489
_diffrn_reflns_av_sigmaI/netI    0.0581
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            17391
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.53
_exptl_absorpt_coefficient_mu    0.147
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6796
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2008)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.416
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       bolck
_exptl_crystal_F_000             1034
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.659
_refine_diff_density_min         -0.474
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.117
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     719
_refine_ls_number_reflns         8092
_refine_ls_number_restraints     262
_refine_ls_restrained_S_all      1.178
_refine_ls_R_factor_all          0.1115
_refine_ls_R_factor_gt           0.0969
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0859P)^2^+4.0834P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2248
_refine_ls_wR_factor_ref         0.2375
_reflns_number_gt                6798
_reflns_number_total             8092
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2cc36192b.txt
_cod_data_source_block           a1-3
_cod_original_cell_volume        2304.6(8)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7108562