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_1576537
_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         'C41 H42 B2 O12'
_chemical_formula_sum            'C41 H42 B2 O12'
_chemical_formula_weight         748.36
_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     direct
_audit_block_doi                 10.5517/ccdc.csd.cc2pk7vc
_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                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   11.912(2)
_cell_length_b                   22.398(4)
_cell_length_c                   26.849(5)
_cell_measurement_reflns_used    4695
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.17
_cell_measurement_theta_min      1.94
_cell_volume                     7163(2)
_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 0.995
_diffrn_measured_fraction_theta_max 0.883
_diffrn_measurement_device_type  'MX2 Beamline Australian Synchrotron'
_diffrn_measurement_method       'Omega Scan'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.710917
_diffrn_reflns_av_R_equivalents  0.0696
_diffrn_reflns_av_unetI/netI     0.0247
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.883
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            125528
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.883
_diffrn_reflns_theta_full        25.249
_diffrn_reflns_theta_max         32.118
_diffrn_reflns_theta_min         1.517
_diffrn_source                   'MX2 Beamline Australian Synchrotron'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.101
_exptl_absorpt_correction_T_max  0.4344
_exptl_absorpt_correction_T_min  0.393
_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    1.388
_exptl_crystal_description       block
_exptl_crystal_F_000             3152
_exptl_crystal_recrystallization_method
'Slow diffusion of pentane into a solution of compound in chloroform'
_exptl_crystal_size_max          1
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_refine_diff_density_max         1.087
_refine_diff_density_min         -0.331
_refine_diff_density_rms         0.084
_refine_ls_extinction_coef       0.0096(5)
_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   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     501
_refine_ls_number_reflns         11064
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0578
_refine_ls_R_factor_gt           0.0572
_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^)+(0.0771P)^2^+4.2185P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1534
_refine_ls_wR_factor_ref         0.1539
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10851
_reflns_number_total             11064
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc08385k2.cif
_cod_data_source_block           1_2_pbca
_cod_depositor_comments
'Adding full bibliography for 1576533--1576537.cif.'
_cod_original_sg_symbol_H-M      Pbca
_cod_database_code               1576537
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.970
_shelx_estimated_absorpt_t_min   0.906
_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.a Ternary CH refined with riding coordinates:
 C2(H2), C5(H5), C34(H34), C31(H31), C6(H6), C1(H1), C33(H33), C7(H7), C3(H3),
 C14(H14), C11(H11), C10(H10), C32(H32), C13(H13)
2.b Secondary CH2 refined with riding coordinates:
 C35(H35A,H35B), C4(H4A,H4B), C12(H12A,H12B)
2.c Aromatic/amide H refined with riding coordinates:
 C16(H16), C20(H20), C17(H17), C39(H39), C37(H37), C18(H18), C38(H38),
 C41(H41), C40(H40), C19(H19)
2.d Idealised Me refined as rotating group:
 C27(H27A,H27B,H27C), C24(H24A,H24B,H24C), C22(H22A,H22B,H22C), C29(H29A,H29B,
 H29C)
;
_shelx_res_checksum              59286
_shelx_hkl_checksum              30749
_olex2_exptl_crystal_mounting_method 'Mounted on nylon hoop with paratone oil.'
_olex2_submission_special_instructions 'No special instructions were received'