[2]Pseudorotaxanes, [2]rotaxanes and metal-organic rotaxane frameworks containing tetra-substituted dibenzo[24]crown-8 wheels.
Mercer, Darren J.; Yacoub, Joe; Zhu, Kelong; Loeb, Stephanie K.; Loeb, Stephen J.; Organic & biomolecular chemistry 10 (2012) 6094–6104; doi:10.1039/c2ob25200g

data_7152470
_publ_section_title
;
 [2]Pseudorotaxanes, [2]rotaxanes and metal-organic rotaxane frameworks
 containing tetra-substituted dibenzo[24]crown-8 wheels.
;
_journal_issue                   30
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              6094
_journal_page_last               6104
_journal_paper_doi               10.1039/c2ob25200g
_journal_volume                  10
_journal_year                    2012
_chemical_formula_sum            'C119 H169 B6 Cd F24 N31 O60'
_chemical_formula_weight         3627.11
_chemical_name_systematic
;
?
;
_space_group_IT_number           7
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P -2yc'
_symmetry_space_group_name_H-M   'P 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 109.497(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   20.057(3)
_cell_length_b                   22.223(3)
_cell_length_c                   18.474(3)
_cell_measurement_reflns_used    332
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      1.08
_cell_volume                     7762(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL XPREP'
_computing_molecular_graphics    'Bruker SHELXTL XP'
_computing_publication_material  'Bruker SHELXTL XCIF'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-I CCD'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0446
_diffrn_reflns_av_sigmaI/netI    0.0710
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            73748
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.08
_exptl_absorpt_coefficient_mu    0.270
_exptl_absorpt_correction_T_max  0.9709
_exptl_absorpt_correction_T_min  0.9333
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.552
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3748
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.14
_platon_squeeze_details
;
;
_refine_diff_density_max         1.361
_refine_diff_density_min         -0.516
_refine_diff_density_rms         0.077
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.19(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.926
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1174
_refine_ls_number_reflns         27335
_refine_ls_number_restraints     534
_refine_ls_restrained_S_all      0.929
_refine_ls_R_factor_all          0.1188
_refine_ls_R_factor_gt           0.0855
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1662P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2214
_refine_ls_wR_factor_ref         0.2405
_reflns_number_gt                15867
_reflns_number_total             27335
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ob25200g.txt
_cod_data_source_block           dm14q
_cod_original_cell_volume        7763(2)
_cod_original_sg_symbol_H-M      Pc
_cod_database_code               7152470