Benzobis(imidazolium) salts as templates for the self-assembly of starburst [24]pseudorotaxanes and their corresponding carbene-based classic [22]pseudorotaxanes
Foster, Mathew W.; Mehl, Benjamin T.; Treadwell, Ed; Semeniuc, Radu F.; Wheeler, Kraig A.; Chemical Communications  (2019) –; doi:10.1039/C8CC09936G

data_7122844
_publ_section_title
;
 Benzobis(imidazolium) salts as templates for the self-assembly of
 starburst [24]pseudorotaxanes and their corresponding carbene-based
 classic [22]pseudorotaxanes
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/C8CC09936G
_journal_year                    2019
_chemical_formula_moiety         'C28 H40 O10, C12 H16 N4, 2(F6 P)'
_chemical_formula_sum            'C40 H56 F12 N4 O10 P2'
_chemical_formula_weight         1042.82
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-12-07 deposited with the CCDC.
2019-01-16 downloaded from the CCDC.
;
_cell_angle_alpha                84.209(7)
_cell_angle_beta                 73.935(6)
_cell_angle_gamma                83.516(7)
_cell_formula_units_Z            1
_cell_length_a                   8.4853(13)
_cell_length_b                   11.6056(17)
_cell_length_c                   12.1927(18)
_cell_measurement_reflns_used    8127
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      68.936
_cell_measurement_theta_min      4.881
_cell_volume                     1143.4(3)
_computing_cell_refinement       APEX2
_computing_data_collection       'APEX2 (Bruker, 2010)'
_computing_data_reduction
;
SAINT (Bruker, 2010) and XPREP (Bruker, 2010)
;
_computing_molecular_graphics    'XSEED (Barbour, 2001)'
_computing_publication_material  'XSEED (Barbour, 2001)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 0.869
_diffrn_measured_fraction_theta_max 0.869
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0983
_diffrn_reflns_av_unetI/netI     0.1076
_diffrn_reflns_Laue_measured_fraction_full 0.869
_diffrn_reflns_Laue_measured_fraction_max 0.869
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            11844
_diffrn_reflns_point_group_measured_fraction_full 0.869
_diffrn_reflns_point_group_measured_fraction_max 0.869
_diffrn_reflns_theta_full        66.304
_diffrn_reflns_theta_max         66.304
_diffrn_reflns_theta_min         3.783
_exptl_absorpt_coefficient_mu    1.845
_exptl_absorpt_correction_T_max  0.9433
_exptl_absorpt_correction_T_min  0.5539
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2010)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.515
_exptl_crystal_description       'transparent plate'
_exptl_crystal_F_000             542
_exptl_crystal_size_max          0.363
_exptl_crystal_size_mid          0.266
_exptl_crystal_size_min          0.032
_refine_diff_density_max         0.471
_refine_diff_density_min         -0.276
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     310
_refine_ls_number_reflns         3476
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.1289
_refine_ls_R_factor_gt           0.0640
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0710P)^2^+0.4608P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1404
_refine_ls_wR_factor_ref         0.1659
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2007
_reflns_number_total             3476
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8cc09936g2.cif
_cod_data_source_block           11rfs03
_cod_database_code               7122844
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.554
_shelx_estimated_absorpt_t_max   0.943
_shelx_res_checksum              96067
_shelx_hkl_checksum              59256