Reversible iodine capture by nonporous adaptive hybrid[3]arene crystals
Zhang, Ruike; Liu, Wenqian; Zhou, Jiong; Chemical Science  (2026) –; doi:10.1039/D6SC00236F

data_1577094
_publ_section_title
;
 Reversible iodine capture by nonporous adaptive hybrid[3]arene crystals.
;
_journal_issue                   21
_journal_name_full               'Chemical science'
_journal_page_first              10653
_journal_page_last               10657
_journal_paper_doi               10.1039/d6sc00236f
_journal_volume                  17
_journal_year                    2026
_chemical_formula_moiety         'I2, C37 H42 O10'
_chemical_formula_sum            'C37 H42 I2 O10'
_chemical_formula_weight         900.50
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2025-09-05
_audit_creation_method
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7311)
;
_audit_update_record
;
2025-10-07 deposited with the CCDC.	2026-04-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   20.5399(3)
_cell_length_b                   17.9690(3)
_cell_length_c                   24.9689(3)
_cell_measurement_reflns_used    9864
_cell_measurement_temperature    100.15
_cell_measurement_theta_max      76.43
_cell_measurement_theta_min      2.74
_cell_volume                     9215.6(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100.15
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0620
_diffrn_reflns_av_unetI/netI     0.1691
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            7754
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        65.080
_diffrn_reflns_theta_max         65.080
_diffrn_reflns_theta_min         3.540
_exptl_absorpt_coefficient_mu    11.094
_exptl_absorpt_correction_T_max  0.2743
_exptl_absorpt_correction_T_min  0.0461
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2008)'
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.298
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             3600
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         4.730
_refine_diff_density_min         -2.666
_refine_diff_density_rms         0.509
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.603
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     452
_refine_ls_number_reflns         7733
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.603
_refine_ls_R_factor_all          0.2631
_refine_ls_R_factor_gt           0.1998
_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^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3749
_refine_ls_wR_factor_ref         0.3804
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5890
_reflns_number_total             7733
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d6sc00236f2.cif
_cod_data_source_block           ta_a_i2
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'none' was changed to
'?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 1577093--1577094.cif.
;
_cod_database_code               1577094
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_max   0.665
_shelx_estimated_absorpt_t_min   0.109
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Secondary CH2 refined with riding coordinates:
 C34(H34A,H34B), C17(H17A,H17B), C27(H27A,H27B), C15(H15A,H15B), C2(H2A,H2B)
2.b Aromatic/amide H refined with riding coordinates:
 C14(H14), C4(H4), C5(H5), C10(H10A), C7(H7), C11(H11)
2.c Idealised Me refined as rotating group:
 C36(H36A,H36B,H36C), C26(H26A,H26B,H26C), C37(H37A,H37B,H37C), C35(H35A,H35B,
 H35C), C24(H24A,H24B,H24C), C1(H1A,H1B,H1C), C16(H16A,H16B,H16C), C25(H25A,
 H25B,H25C)
2.d Idealised tetrahedral OH refined as rotating group:
 O10(H10), O6(H6)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'