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_2023487
_publ_section_title
;
 Crystal structures and supramolecular interactions of prism[6]arene-based
 host--guest systems with dihalohexanes
;
_journal_coeditor_code           DX2066
_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 Cl2'
_chemical_formula_moiety         'C90 H96 O12, 2(C6 H12 Cl2)'
_chemical_formula_sum            'C102 H120 Cl4 O12'
_chemical_formula_weight         1679.77
_chemical_name_systematic
;
Perethoxy-prism[6]arene 1,6-dichlorohexane 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                 106.978(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   38.722(3)
_cell_length_b                   10.4622(7)
_cell_length_c                   23.8910(16)
_cell_measurement_reflns_used    14258
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.9
_cell_measurement_theta_min      3.2
_cell_volume                     9256.8(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 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.1122
_diffrn_reflns_av_unetI/netI     0.0949
_diffrn_reflns_limit_h_max       45
_diffrn_reflns_limit_h_min       -42
_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            31898
_diffrn_reflns_theta_full        24.963
_diffrn_reflns_theta_max         24.963
_diffrn_reflns_theta_min         3.211
_exptl_absorpt_coefficient_mu    0.188
_exptl_absorpt_correction_T_max  0.897
_exptl_absorpt_correction_T_min  0.546
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(ABSCOR; Higashi, 1995)
;
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.205
_exptl_crystal_description       Block
_exptl_crystal_F_000             3584
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.060
_refine_diff_density_max         0.281
_refine_diff_density_min         -0.240
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     556
_refine_ls_number_reflns         8092
_refine_ls_number_restraints     92
_refine_ls_restrained_S_all      0.995
_refine_ls_R_factor_all          0.1611
_refine_ls_R_factor_gt           0.0711
_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^)+(0.0844P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1532
_refine_ls_wR_factor_ref         0.1866
_reflns_number_gt                4016
_reflns_number_total             8092
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            dx2066.cif
_cod_data_source_block           PS6_HexCl2
_cod_original_cell_volume        9256.9(12)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2023487
_shelx_estimated_absorpt_t_min   0.963
_shelx_estimated_absorpt_t_max   0.989
_shelx_hkl_checksum              97222
_shelx_res_checksum              57770