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_1576533
_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         'C174 H158 B6 N6 O66, 7.625[CHCl3]'
_chemical_formula_sum            'C181.62 H165.62 B6 Cl22.88 N6 O66'
_chemical_formula_weight         4364.21
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_block_doi                 10.5517/ccdc.csd.cc2pk7s9
_audit_creation_date             2025-09-18
_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                 119.40(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   70.124(14)
_cell_length_b                   18.521(4)
_cell_length_c                   43.849(9)
_cell_measurement_reflns_used    2297
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.41
_cell_measurement_theta_min      1.15
_cell_volume                     49615(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    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 13.3
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.990
_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  0.1178
_diffrn_reflns_av_unetI/netI     0.0656
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       93
_diffrn_reflns_limit_h_min       -93
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       58
_diffrn_reflns_limit_l_min       -58
_diffrn_reflns_number            395038
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.300
_diffrn_reflns_theta_min         0.667
_diffrn_source                   'MX2 Beamline Australian Synchrotron'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.323
_exptl_absorpt_correction_T_max  0.4345
_exptl_absorpt_correction_T_min  0.2861
_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    1.168
_exptl_crystal_description       needle
_exptl_crystal_F_000             17954
_exptl_crystal_recrystallization_method
'Slow evaporation of chloroform from chloroform/hexane solution of cage.'
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.108
_refine_diff_density_min         -0.673
_refine_diff_density_rms         0.156
_refine_ls_extinction_coef       0.00053(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   1.485
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2245
_refine_ls_number_reflns         61092
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.485
_refine_ls_R_factor_all          0.2286
_refine_ls_R_factor_gt           0.1758
_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          0.4594
_refine_ls_wR_factor_ref         0.5001
_reflns_Friedel_coverage         0.000
_reflns_number_gt                26180
_reflns_number_total             61092
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc08385k2.cif
_cod_data_source_block           2_2tz_c2c
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 1576533--1576537.cif.
;
_cod_original_cell_volume        49617(21)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               1576533
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.994
_shelx_estimated_absorpt_t_min   0.968
_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(C135) = Uanis(C134)
3.a Ternary CH refined with riding coordinates:
 C35(H35), C31(H31), C49(H49), C76(H76), C72(H72), C30(H30), C29(H29),
 C32(H32), C75(H75), C15(H15), C163(H163), C34(H34), C10(H10), C11(H11),
 C48(H48), C165(H165), C70(H70), C164(H164), C14(H14), C90(H90), C53(H53),
 C169(H169), C50(H50), C54(H54), C89(H89), C146(H146), C149(H149), C13(H13),
 C108(H108), C95(H95), C150(H150), C51(H51), C170(H170), C73(H73), C145(H145),
 C111(H111), C166(H166), C12(H12), C71(H71), C91(H91), C92(H92), C109(H109),
 C132(H132), C94(H94), C113(H113), C147(H147), C127(H127), C114(H114),
 C129(H129), C144(H144), C110(H110), C128(H128), C133(H133), C130(H130)
3.b Secondary CH2 refined with riding coordinates:
 C33(H33A,H33B), C16(H16A,H16B), C148(H14A,H14B), C74(H74A,H74B), C167(H16C,
 H16D), C93(H93A,H93B), C52(H52A,H52B), C112(H11A,H11B)
3.c Aromatic/amide H refined with riding coordinates:
 C58(H58), C59(H59), C57(H57), C173(H173), C6(H6), C56(H56), C172(H172),
 C5(H5), C67(H67), C174(H174), C66(H66), C175(H175), C8(H8), C125(H125),
 C65(H65), C7(H7), C68(H68), C122(H122), C117(H117), C123(H123), C124(H124),
 C120(H120), C119(H119), C116(H116), C131(H131)
3.d Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C47(H47A,H47B,H47C), C101(H10A,H10B,H10C), C160(H16E,
 H16F,H16G), C22(H22A,H22B,H22C), C80(H80A,H80B,H80C), C107(H10D,H10E,H10F),
 C26(H26A,H26B,H26C), C82(H82A,H82B,H82C), C41(H41A,H41B,H41C), C86(H86A,H86B,
 H86C), C88(H88A,H88B,H88C), C45(H45A,H45B,H45C), C154(H15A,H15B,H15C),
 C28(H28A,H28B,H28C), C156(H15D,H15E,H15F), C105(H10G,H10H,H10I), C39(H39A,H39B,
 H39C), C162(H16H,H16I,H16J), C137(H13A,H13B,H13C), C139(H13D,H13E,H13F)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              89212
_shelx_hkl_checksum              19950
_shelx_fab_checksum              40461
_olex2_exptl_crystal_mounting_method 'Nylon loop assisted by paratone oil.'
_olex2_submission_special_instructions 'No special instructions were received'