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_7135457
_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'
_chemical_formula_sum            'C34 H22 B2 F4 N4 O4'
_chemical_formula_weight         648.17
_chemical_name_systematic
'2,4-difluorophenylboronic acid catechol ester adduct of 4,4,'-azopyridine'
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2025-12-09
_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                 102.723(11)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.3611(12)
_cell_length_b                   13.623(2)
_cell_length_c                   15.855(3)
_cell_measurement_reflns_used    4171
_cell_measurement_temperature    298.15
_cell_measurement_theta_max      25.35
_cell_measurement_theta_min      1.00
_cell_volume                     1550.9(5)
_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 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      298.15
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1074
_diffrn_reflns_av_unetI/netI     0.1087
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            8293
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        24.498
_diffrn_reflns_theta_max         24.498
_diffrn_reflns_theta_min         2.634
_exptl_absorpt_coefficient_mu    0.107
_exptl_absorpt_correction_T_max  0.9943
_exptl_absorpt_correction_T_min  0.9434
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'HKL Scalepack (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            'reddish orange'
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.388
_exptl_crystal_description       prism
_exptl_crystal_F_000             664
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.184
_refine_diff_density_min         -0.191
_refine_diff_density_rms         0.044
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     209
_refine_ls_number_reflns         2587
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.999
_refine_ls_R_factor_all          0.2115
_refine_ls_R_factor_gt           0.0809
_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^)+(0.0715P)^2^+0.3751P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1551
_refine_ls_wR_factor_ref         0.1857
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1059
_reflns_number_total             2587
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5cc05394c2.cif
_cod_data_source_block           D
_cod_database_code               7135457
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.987
_shelx_estimated_absorpt_t_min   0.964
_olex2_refinement_description
;
1. Uiso/Uaniso restraints and constraints
Uanis(N2B) = Uanis(N2A)
2. Others
 Sof(N2A)=1-FVAR(1)
 Sof(N2B)=FVAR(1)
3.a Aromatic/amide H refined with riding coordinates:
 C6(H6), C5(H5), C3(H3), C17(H17), C13(H13), C16(H16), C12(H12), C14(H14),
 C9(H9), C11(H11), C10(H10)
3.b Fitted hexagon refined as free rotating group:
 C1(C6,C5,C4,C3,C2)
;
_shelx_res_checksum              49481
_shelx_hkl_checksum              20444
_olex2_submission_original_sample_id D-298
_olex2_submission_special_instructions 'No special instructions were received'