A New Class of Customisable Stable Boronic Ester Assembly
Coomber, Daniel; Rusli, Olivia; Sharma, Hemant; Lee, Peter; Evans, Jack D.; Rijs, Nicole Joy; Hua, Carol; Pfeffer, Frederick Matthew; Chemical Science  (2026) –; doi:10.1039/D5SC08385K

data_1576534
_publ_section_title
;
 A new class of customisable stable boronic ester assemblies.
;
_journal_issue                   14
_journal_name_full               'Chemical science'
_journal_page_first              6939
_journal_page_last               6948
_journal_paper_doi               10.1039/d5sc08385k
_journal_volume                  17
_journal_year                    2026
_chemical_formula_moiety         '0.008(C236 H208 B8 O48), 0.154[C2H6SO]'
_chemical_formula_sum            'C233.37 H206.28 B8 O48'
_chemical_formula_weight         3865.19
_space_group_crystal_system      cubic
_space_group_IT_number           197
_space_group_name_Hall           'I 2 2 3'
_space_group_name_H-M_alt        'I 2 3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_block_doi                 10.5517/ccdc.csd.cc2pk7wd
_audit_creation_date             2025-08-28
_audit_creation_method
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_audit_update_record
;
2025-09-18 deposited with the CCDC.	2026-02-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            6
_cell_length_a                   33.899(4)
_cell_length_b                   33.899(4)
_cell_length_c                   33.899(4)
_cell_measurement_reflns_used    4917
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      20.91
_cell_measurement_theta_min      0.87
_cell_volume                     38955(8)
_computing_cell_refinement       'XDS (Kabsch, 2010)'
_computing_data_collection       'AS QEGUI'
_computing_data_reduction        'XDS (Kabsch, 2010)'
_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    'SHELXS  (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 13.3
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'MX2 Beamline Australian Synchrotron'
_diffrn_measurement_method       'Omega Scan'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.710922
_diffrn_reflns_av_R_equivalents  0.0640
_diffrn_reflns_av_unetI/netI     0.0264
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       45
_diffrn_reflns_limit_h_min       -45
_diffrn_reflns_limit_k_max       45
_diffrn_reflns_limit_k_min       -45
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            314045
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.249
_diffrn_reflns_theta_max         28.284
_diffrn_reflns_theta_min         0.850
_diffrn_source                   'MX2 Beamline Australian Synchrotron'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.068
_exptl_absorpt_correction_T_max  0.4345
_exptl_absorpt_correction_T_min  0.3284
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'sadabs (Bruker, 2001)'
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    0.989
_exptl_crystal_description       cube
_exptl_crystal_F_000             12183
_exptl_crystal_recrystallization_method
'Slow evaporation of DCM/Acetone from a solution of the compound in DMSO/DCO/Acetone'
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.599
_refine_diff_density_min         -0.422
_refine_diff_density_rms         0.122
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   1(2)
_refine_ls_extinction_coef       0.0020(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   1.681
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     636
_refine_ls_number_reflns         16076
_refine_ls_number_restraints     476
_refine_ls_restrained_S_all      1.696
_refine_ls_R_factor_all          0.1715
_refine_ls_R_factor_gt           0.1543
_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^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3829
_refine_ls_wR_factor_ref         0.4208
_reflns_Friedel_coverage         0.910
_reflns_Friedel_fraction_full    0.996
_reflns_Friedel_fraction_max     0.997
_reflns_number_gt                10445
_reflns_number_total             16076
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc08385k2.cif
_cod_data_source_block           9_again
_cod_depositor_comments
'Adding full bibliography for 1576533--1576537.cif.'
_cod_original_cell_volume        38953(13)
_cod_original_sg_symbol_H-M      I23
_cod_database_code               1576534
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.980
_shelx_estimated_absorpt_t_min   0.980
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0(2)
 1(2)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
3. Restrained distances
 C60-C61 = C57-C58 = C58-C59
 1.37 with sigma of 0.02
 C60-C59
 1.38 with sigma of 0.02
 C61-C56 = C56-C57
 1.36 with sigma of 0.02
 C43-C42 = C46-C45 = C45-C44
 1.37 with sigma of 0.02
 C43-C44
 1.38 with sigma of 0.02
 C42-C47 = C47-C46
 1.36 with sigma of 0.02
 C37-C36 = C40-C39 = C39-C38
 1.37 with sigma of 0.02
 C37-C38
 1.38 with sigma of 0.02
 C36-C35 = C35-C40
 1.36 with sigma of 0.02
 C49-C50 = C52-C53 = C53-C54
 1.37 with sigma of 0.02
 C49-C54
 1.38 with sigma of 0.02
 C50-C51 = C51-C52
 1.36 with sigma of 0.02
 B2-O13
 1.377 with sigma of 0.02
 C24-C26
 1.573 with sigma of 0.02
 C60-C56 = C56-C58 = C57-C59
 2.37 with sigma of 0.04
 C60-C58
 2.38 with sigma of 0.04
 C61-C57
 2.36 with sigma of 0.04
 C43-C47 = C47-C45 = C46-C44
 2.37 with sigma of 0.04
 C43-C45
 2.38 with sigma of 0.04
 C42-C46
 2.36 with sigma of 0.04
 C37-C35 = C35-C39 = C40-C38
 2.37 with sigma of 0.04
 C37-C39
 2.38 with sigma of 0.04
 C36-C40
 2.36 with sigma of 0.04
 C49-C51 = C51-C53 = C52-C54
 2.37 with sigma of 0.04
 C49-C53
 2.38 with sigma of 0.04
 C50-C52
 2.36 with sigma of 0.04
 C60-C61 \\sim C61-C56 \\sim C56-C57 \\sim C57-C58 \\sim C58-C59 \\sim C59-C60
 with sigma of 0.02
 C60-C58 \\sim C60-C56 \\sim C58-C56 \\sim C57-C61 \\sim C57-C59 \\sim C59-C61
 with sigma of 0.04
 C43-C42 \\sim C42-C47 \\sim C47-C46 \\sim C46-C45 \\sim C45-C44 \\sim C44-C43
 with sigma of 0.02
 C43-C45 \\sim C43-C47 \\sim C45-C47 \\sim C46-C42 \\sim C46-C44 \\sim C44-C42
 with sigma of 0.04
 C37-C36 \\sim C36-C35 \\sim C35-C40 \\sim C40-C39 \\sim C39-C38 \\sim C38-C37
 with sigma of 0.02
 C37-C39 \\sim C37-C35 \\sim C39-C35 \\sim C40-C36 \\sim C40-C38 \\sim C38-C36
 with sigma of 0.04
 C49-C50 \\sim C50-C51 \\sim C51-C52 \\sim C52-C53 \\sim C53-C54 \\sim C54-C49
 with sigma of 0.02
 C49-C53 \\sim C49-C51 \\sim C53-C51 \\sim C52-C50 \\sim C52-C54 \\sim C54-C50
 with sigma of 0.04
4. Restrained planarity
 C60, C61, C56, C57, C58, C59
 with sigma of 0.1
 C43, C42, C47, C46, C45, C44
 with sigma of 0.1
 C23, B3, O12, O11, C22
 with sigma of 0.1
 C37, C36, C35, C40, C39, C38
 with sigma of 0.1
 C49, C50, C51, C52, C53, C54
 with sigma of 0.1
 C65, C66, C76, B3
 with sigma of 0.1
 C66, C65, C76, C66_$1, C65_$1, C76_$1
 with sigma of 0.1
 O13, B2, C25, C27, O14
 with sigma of 0.1
 C24, O14, B2, O13, C26
 with sigma of 0.1
5. Uiso/Uaniso restraints and constraints
C60 \\sim C61 \\sim C56 \\sim C57 \\sim C58 \\sim C59: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08 within 2A
C43 \\sim C42 \\sim C47 \\sim C46 \\sim C45 \\sim C44: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08 within 2A
C37 \\sim C36 \\sim C35 \\sim C40 \\sim C39 \\sim C38: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08 within 2A
C49 \\sim C50 \\sim C51 \\sim C52 \\sim C53 \\sim C54: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08 within 2A
Uanis(C19) = Uanis(C31) = Uanis(O7) = Uanis(C48) = Uanis(O8)
Uanis(C66) = Uanis(C65)
Uanis(C23) = Uanis(C22) = Uanis(C4) = Uanis(C5)
Uanis(O12) = Uanis(O11) = Uanis(O1) = Uanis(O2)
Uanis(B3) = Uanis(B1)
Uanis(C76) = Uanis(C65) = Uanis(C66) = Uanis(C2) = Uanis(C3) = Uanis(C1)
Uanis(C64) = Uanis(C63) = Uanis(C62) = Uanis(C2) = Uanis(C3) = Uanis(C1)
Uanis(B2) = Uanis(B3)
Uanis(C24) = Uanis(C26)
6. Rigid body (RIGU) restrains
 C60, C61, C56, C57, C58, C59
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C43, C42, C47, C46, C45, C44
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C37, C36, C35, C40, C39, C38
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C49, C50, C51, C52, C53, C54
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
7. Others
 Sof(C63)=Sof(H63)=FVAR(1)
 Sof(C62)=Sof(H62)=FVAR(2)
 Fixed Sof: O12(0.5) C23(0.5) H23(0.5) C21(0.5) H21(0.5) C20(0.5) H20(0.5)
 C28(0.5) H28A(0.5) H28B(0.5) C65(0.5) H65(0.5) C22(0.5) H22(0.5) O11(0.5)
 C76(0.5) B3(0.5) C66(0.5) H66(0.5) O14(0.5) O13(0.5) C27(0.5) H27(0.5)
 C25(0.5) H25(0.5) B2(0.5) C29(0.5) H29A(0.5) H29B(0.5) C24(0.5) H24(0.5)
 C26(0.5) H26(0.5)
8.a Ternary CH refined with riding coordinates:
 C4(H4), C12(H12), C5(H5), C11(H11), C16(H16), C14(H14), C6(H6), C7(H7),
 C13(H13), C23(H23), C17(H17), C21(H21), C20(H20), C22(H22), C27(H27), C25(H25),
  C24(H24), C26(H26)
8.b Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C55(H55A,H55B), C15(H15A,H15B), C28(H28A,H28B), C48(H48A,
 H48B), C41(H41A,H41B), C34(H34A,H34B), C29(H29A,H29B)
8.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C3(H3), C65(H65), C60(H60), C61(H61), C57(H57), C58(H58), C59(H59),
 C43(H43), C47(H47), C46(H46), C45(H45), C44(H44), C37(H37), C36(H36), C40(H40),
  C39(H39), C38(H38), C50(H50), C51(H51), C52(H52), C53(H53), C54(H54),
 C66(H66), C63(H63), C62(H62)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              88655
_shelx_hkl_checksum              8440
_shelx_fab_checksum              42424
_olex2_exptl_crystal_mounting_method
'Cold mounted (-20) over dry ice onto nylon hoops using paratone oil.'
_olex2_submission_special_instructions 'No special instructions were received'