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_7122847
_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         'C32 H52 Br4 N4, C36 H44 O10, 2(F6 P)'
_chemical_formula_sum            'C68 H96 Br4 F12 N4 O10 P2'
_chemical_formula_weight         1739.06
_space_group_crystal_system      triclinic
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_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                78.086(2)
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_cell_angle_gamma                67.925(2)
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_cell_measurement_reflns_used    7838
_cell_measurement_temperature    100(2)
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_cell_measurement_theta_min      3.316
_cell_volume                     1843.89(11)
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_computing_data_reduction
;
SAINT (Bruker, 2008) and XPREP (Bruker, 2008)
;
_computing_molecular_graphics    'XSEED (Barbour, 2001)'
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_diffrn_ambient_temperature      100(2)
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_diffrn_measured_fraction_theta_max 0.963
_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
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_diffrn_reflns_limit_k_max       16
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_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            37174
_diffrn_reflns_point_group_measured_fraction_full 0.963
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_theta_full        67.652
_diffrn_reflns_theta_max         67.652
_diffrn_reflns_theta_min         3.317
_exptl_absorpt_coefficient_mu    3.842
_exptl_absorpt_correction_T_max  0.4169
_exptl_absorpt_correction_T_min  0.2390
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2010)'
_exptl_crystal_colour            colorless
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_exptl_crystal_description       'transparent block'
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_exptl_crystal_size_max          0.522
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_refine_diff_density_max         1.716
_refine_diff_density_min         -1.157
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         6432
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0515
_refine_ls_R_factor_gt           0.0467
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0530P)^2^+5.6489P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1168
_refine_ls_wR_factor_ref         0.1211
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5811
_reflns_number_total             6432
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8cc09936g2.cif
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_cod_database_code               7122847
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.239
_shelx_estimated_absorpt_t_max   0.417
_shelx_res_checksum              42869
_shelx_hkl_checksum              54679