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_7122843
_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
'C48 H44 Au2 N4 P2, C36 H44 O10, C4 H10 O, 2(F6 P)'
_chemical_formula_sum            'C88 H98 Au2 F12 N4 O11 P4'
_chemical_formula_weight         2133.51
_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                77.868(2)
_cell_angle_beta                 84.721(2)
_cell_angle_gamma                75.319(2)
_cell_formula_units_Z            1
_cell_length_a                   8.8880(3)
_cell_length_b                   12.0830(5)
_cell_length_c                   21.1375(7)
_cell_measurement_reflns_used    7680
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      68.988
_cell_measurement_theta_min      3.815
_cell_volume                     2145.08(14)
_computing_cell_refinement       APEX2
_computing_data_collection       'APEX2 (Bruker, 2010)'
_computing_data_reduction
;
SADABS (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 .83
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD'
_diffrn_measurement_method       'phi and amega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
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_diffrn_reflns_av_unetI/netI     0.0419
_diffrn_reflns_Laue_measured_fraction_full 0.967
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            42232
_diffrn_reflns_point_group_measured_fraction_full 0.967
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_theta_full        67.621
_diffrn_reflns_theta_max         67.621
_diffrn_reflns_theta_min         2.140
_exptl_absorpt_coefficient_mu    7.800
_exptl_absorpt_correction_T_max  0.4304
_exptl_absorpt_correction_T_min  0.1303
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.652
_exptl_crystal_description       'transparent plate'
_exptl_crystal_F_000             1068
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.13
_refine_diff_density_max         3.897
_refine_diff_density_min         -0.979
_refine_diff_density_rms         0.161
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     628
_refine_ls_number_reflns         7522
_refine_ls_number_restraints     99
_refine_ls_restrained_S_all      1.114
_refine_ls_R_factor_all          0.0528
_refine_ls_R_factor_gt           0.0483
_refine_ls_shift/su_max          0.095
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0656P)^2^+8.1933P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1197
_refine_ls_wR_factor_ref         0.1242
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6986
_reflns_number_total             7522
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8cc09936g2.cif
_cod_data_source_block           FACEs
_cod_database_code               7122843
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.130
_shelx_estimated_absorpt_t_max   0.430
_exptl_absorpt_special_details   'SADABS v2.05(Bruker, 2010)'
_shelx_res_checksum              52547
_shelx_hkl_checksum              24253