Crystal structures and supramolecular interactions of prism[6]arene-based host–guest systems with dihalohexanes
Vinodh, Mickey; Abdeljaber, Nour O.; Alipour, Fatemeh H.; Al-Azemi, Talal F.; Acta Crystallographica Section E Crystallographic Communications 81 (2025) –; doi:10.1107/S2056989025003767

data_2023488
_publ_section_title
;
 Crystal structures and supramolecular interactions of prism[6]arene-based
 host--guest systems with dihalohexanes
;
_journal_issue                   6
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_paper_doi               10.1107/S2056989025003767
_journal_volume                  81
_journal_year                    2025
_chemical_formula_iupac          'C90 H96 O12, 2C6 H12 I2'
_chemical_formula_moiety         'C90 H96 O12, 2(C6 H12 I2)'
_chemical_formula_sum            'C102 H120 I4 O12'
_chemical_formula_weight         2045.57
_chemical_name_systematic
;
Perethoxy-prism[6]arene 1,6-diiodohexane disolvate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-2019/3
_cell_angle_alpha                90
_cell_angle_beta                 106.814(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   38.728(3)
_cell_length_b                   10.5427(6)
_cell_length_c                   24.0234(16)
_cell_measurement_reflns_used    15264
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      3.2
_cell_volume                     9389.4(12)
_computing_cell_refinement
;
CrystalClear 2.1 (Rigaku, 2016)
;
_computing_data_collection
;
CrystalClear 2.1 (Rigaku, 2016)
;
_computing_data_reduction
;
CrystalClear 2.1 (Rigaku, 2016)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>,  2020)
;
_computing_structure_refinement
;
<i>SHELXL2019/3</i> (Sheldrick, 2015)
;
_computing_structure_solution
;
CrystalStructure 4.2 (Rigaku, 2017)
;
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0768
_diffrn_reflns_av_unetI/netI     0.0745
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            27851
_diffrn_reflns_theta_full        25.026
_diffrn_reflns_theta_max         25.026
_diffrn_reflns_theta_min         3.197
_exptl_absorpt_coefficient_mu    1.387
_exptl_absorpt_correction_T_max  0.884
_exptl_absorpt_correction_T_min  0.452
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(ABSCOR; Higashi, 1995)
;
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.447
_exptl_crystal_description       Block
_exptl_crystal_F_000             4160
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.703
_refine_diff_density_min         -0.770
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     532
_refine_ls_number_reflns         8193
_refine_ls_number_restraints     46
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.1402
_refine_ls_R_factor_gt           0.0685
_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^)+(0.0908P)^2^+16.5419P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1633
_refine_ls_wR_factor_ref         0.1924
_reflns_number_gt                4349
_reflns_number_total             8193
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            dx2066.cif
_cod_data_source_block           PS6_HexI2
_cod_original_cell_volume        9389.3(11)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2023488
_shelx_estimated_absorpt_t_min   0.769
_shelx_estimated_absorpt_t_max   0.819
_shelx_hkl_checksum              95976
_shelx_res_checksum              23709