Rotisserie-like motion enables guest transport in a nonporous organic crystal involving a diboron host.
Campillo-Alvarado, Gonzalo; Vargas-Olvera, Eva C; Swenson, Dale C.; Morales-Rojas, Hugo; Höpfl, Herbert; MacGillivray, Leonard R.; Chemical communications (Cambridge, England) 62 (2026) 4519–4522; doi:10.1039/d5cc05394c

data_7135456
_publ_section_title
;
 Rotisserie-like motion enables guest transport in a nonporous organic
 crystal involving a diboron host.
;
_journal_issue                   15
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              4519
_journal_page_last               4522
_journal_paper_doi               10.1039/d5cc05394c
_journal_volume                  62
_journal_year                    2026
_chemical_formula_moiety         'C34 H22 B2 F4 N4 O4, C6 H6'
_chemical_formula_sum            'C40 H28 B2 F4 N4 O4'
_chemical_formula_weight         726.28
_chemical_name_systematic
'2,4-difluorophenylboronic acid catechol ester adduct of 4,4,'-azopyridine benzene solvate'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2025-12-08
_audit_creation_method
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_audit_update_record
;
2025-12-16 deposited with the CCDC.	2026-01-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.484(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.5341(8)
_cell_length_b                   14.4259(14)
_cell_length_c                   16.8748(17)
_cell_measurement_reflns_used    4171
_cell_measurement_temperature    298.15
_cell_measurement_theta_max      25.35
_cell_measurement_theta_min      1.0
_cell_volume                     1832.3(3)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      298.15
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1190
_diffrn_reflns_av_unetI/netI     0.1185
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            8676
_diffrn_reflns_point_group_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        23.999
_diffrn_reflns_theta_max         23.999
_diffrn_reflns_theta_min         2.824
_exptl_absorpt_coefficient_mu    0.099
_exptl_absorpt_correction_T_max  0.9943
_exptl_absorpt_correction_T_min  0.9434
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'reddish orange'
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.316
_exptl_crystal_description       prism
_exptl_crystal_F_000             748
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.428
_refine_diff_density_min         -0.218
_refine_diff_density_rms         0.042
_refine_ls_extinction_coef       0.014(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   0.954
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     260
_refine_ls_number_reflns         2823
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      0.952
_refine_ls_R_factor_all          0.1749
_refine_ls_R_factor_gt           0.0660
_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^)+(0.1037P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1601
_refine_ls_wR_factor_ref         0.2100
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1208
_reflns_number_total             2823
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5cc05394c2.cif
_cod_data_source_block           S
_cod_database_code               7135456
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.988
_shelx_estimated_absorpt_t_min   0.967
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Rigid body (RIGU) restrains
 C20, C22, H22, C23, C21, H23, C18, H21, C19, H18, H20, H19
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3. Others
 Fixed Sof: C22(0.5) H22(0.5) C23(0.5) H23(0.5) C18(0.5) H18(0.5) C19(0.5)
 H19(0.5) C20(0.5) H20(0.5) C21(0.5) H21(0.5)
4.a Aromatic/amide H refined with riding coordinates:
 C14(H14), C17(H17), C16(H16), C13(H13), C12(H12), C3(H3), C6(H6), C9(H9),
 C11(H11), C5(H5), C10(H10), C22(H22), C23(H23), C18(H18), C19(H19), C20(H20),
 C21(H21)
4.b Fitted hexagon refined as free rotating group:
 C22(C23,C18,C19,C20,C21)
;
_shelx_res_checksum              28563
_shelx_hkl_checksum              97920
_olex2_submission_original_sample_id S-298K
_olex2_submission_special_instructions 'No special instructions were received'