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_1576536
_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         'C113.986 H111.959 B4 O44, 11[CHCl3]'
_chemical_formula_sum            'C124.99 H122.96 B4 Cl33 O44'
_chemical_formula_weight         3542.11
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_block_doi                 10.5517/ccdc.csd.cc2pk7xf
_audit_creation_date             2025-08-27
_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                89.57(3)
_cell_angle_beta                 88.27(3)
_cell_angle_gamma                78.50(3)
_cell_formula_units_Z            1
_cell_length_a                   9.6260(19)
_cell_length_b                   18.312(4)
_cell_length_c                   22.349(5)
_cell_measurement_reflns_used    662
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      19.46
_cell_measurement_theta_min      0.92
_cell_volume                     3858.6(15)
_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    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 13.3
_diffrn_measured_fraction_theta_full 0.923
_diffrn_measured_fraction_theta_max 0.731
_diffrn_measurement_device_type  'MX2 Beamline Australian Synchrotron'
_diffrn_measurement_method       'Omega Scan'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.710749
_diffrn_reflns_av_R_equivalents  0.0675
_diffrn_reflns_av_unetI/netI     0.0601
_diffrn_reflns_Laue_measured_fraction_full 0.923
_diffrn_reflns_Laue_measured_fraction_max 0.731
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            70031
_diffrn_reflns_point_group_measured_fraction_full 0.923
_diffrn_reflns_point_group_measured_fraction_max 0.731
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.189
_diffrn_reflns_theta_min         0.911
_diffrn_source                   'MX2 Beamline Australian Synchrotron'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.657
_exptl_absorpt_correction_T_max  0.4345
_exptl_absorpt_correction_T_min  0.2783
_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    1.524
_exptl_crystal_description       block
_exptl_crystal_F_000             1806
_exptl_crystal_recrystallization_method
'Slow evaporation of hexane into a solution of compound in chloroform.'
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.831
_refine_diff_density_min         -0.764
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     739
_refine_ls_number_reflns         19907
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.1157
_refine_ls_R_factor_gt           0.0948
_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^)+(0.1519P)^2^+3.4231P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2929
_refine_ls_wR_factor_ref         0.3120
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13171
_reflns_number_total             19907
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc08385k2.cif
_cod_data_source_block           2_2_mc
_cod_depositor_comments
'Adding full bibliography for 1576533--1576537.cif.'
_cod_original_cell_volume        3858.6(14)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1576536
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.981
_shelx_estimated_absorpt_t_min   0.937
_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
2. Uiso/Uaniso restraints and constraints
Uanis(C57) = Uanis(C52)
Uanis(C39) = Uanis(C35)
Uanis(C35) = Uanis(C39)
3. Others
 Sof(C52)=Sof(H52A)=Sof(H52B)=Sof(H52C)=FVAR(1)
 Sof(C41)=Sof(H41A)=Sof(H41B)=Sof(H41C)=FVAR(2)
 Sof(C57)=Sof(H57A)=Sof(H57B)=Sof(H57C)=FVAR(3)
4.a Ternary CH refined with riding coordinates:
 C5(H5), C47(H47), C9(H9), C10(H10), C6(H6), C48(H48), C4(H4), C7(H7),
 C29(H29), C28(H28), C45(H45), C44(H44), C26(H26), C43(H43), C42(H42), C23(H23),
  C24(H24), C25(H25)
4.b Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C46(H46A,H46B), C27(H27A,H27B)
4.c Aromatic/amide H refined with riding coordinates:
 C22(H22), C21(H21), C18(H18), C19(H19), C15(H15), C12(H12), C16(H16), C13(H13)
4.d Idealised Me refined as rotating group:
 C55(H55A,H55B,H55C), C35(H35A,H35B,H35C), C33(H33A,H33B,H33C), C56(H56A,H56B,
 H56C), C1(H1A,H1B,H1C), C41(H41A,H41B,H41C), C52(H52A,H52B,H52C), C39(H39A,
 H39B,H39C), C57(H57A,H57B,H57C)
;
_shelx_res_checksum              81439
_shelx_hkl_checksum              10573
_shelx_fab_checksum              26683
_olex2_exptl_crystal_mounting_method
'Nylon loop assisted by paratone oil. Cold mounted at -20 degrees.'
_olex2_submission_special_instructions 'No special instructions were received'