[2]Pseudorotaxane formation between rigid Y-shaped 2,4,5-triphenylimidazolium axles and [24]crown-8 ether wheels.
Farahani, Nasim; Zhu, Kelong; Noujeim, Nadim; Loeb, Stephen J.; Organic & biomolecular chemistry 12 (2014) 4824–4827; doi:10.1039/c4ob00975d

data_7153849
_publ_section_title
;
 [2]Pseudorotaxane formation between rigid Y-shaped
 2,4,5-triphenylimidazolium axles and [24]crown-8 ether wheels.
;
_journal_issue                   27
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              4824
_journal_page_last               4827
_journal_paper_doi               10.1039/c4ob00975d
_journal_volume                  12
_journal_year                    2014
_chemical_formula_sum            'C49 H54 B F4 N3 O10'
_chemical_formula_weight         931.76
_chemical_name_common            '[2]pseudorotaxane Ph2IMPh-COOMe BF4'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                90
_cell_angle_beta                 111.2109(14)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   21.6481(7)
_cell_length_b                   18.6880(6)
_cell_length_c                   24.7513(8)
_cell_measurement_reflns_used    9104
_cell_measurement_temperature    150.(2)
_cell_measurement_theta_max      66.1046
_cell_measurement_theta_min      4.1355
_cell_volume                     9335.0(5)
_computing_cell_refinement       'SAINT V8.32B (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.32B (Bruker AXS Inc., 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      150.(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0535
_diffrn_reflns_av_unetI/netI     0.0268
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            134334
_diffrn_reflns_theta_full        60.00
_diffrn_reflns_theta_max         60.00
_diffrn_reflns_theta_min         3.32
_exptl_absorpt_coefficient_mu    0.860
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'
_exptl_crystal_colour            'clear pale colourless'
_exptl_crystal_density_diffrn    1.326
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3920
_refine_diff_density_max         1.347
_refine_diff_density_min         -0.557
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1264
_refine_ls_number_reflns         13817
_refine_ls_number_restraints     224
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.0692
_refine_ls_R_factor_gt           0.0577
_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^)+(0.0703P)^2^+10.9532P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1439
_refine_ls_wR_factor_ref         0.1557
_reflns_number_gt                11633
_reflns_number_total             13817
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4ob00975d2.cif
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 7153849.cif.'
_cod_database_code               7153849