Rigid arc-shaped ligands for the fabrication of dative B-N-bonded crystalline porous polymers.
Wang, Yan-Fang; Cai, Youlie; Du, Zhenglin; Xiao, Ding; Wang, Mengbin; Liu, Ming; Li, Guangfeng; Chemical communications (Cambridge, England) 62 (2026) 3313–3316; doi:10.1039/d5cc07001e

data_7135471
_publ_section_title
;
 Rigid arc-shaped ligands for the fabrication of dative B-N-bonded
 crystalline porous polymers.
;
_journal_issue                   10
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              3313
_journal_page_last               3316
_journal_paper_doi               10.1039/d5cc07001e
_journal_volume                  62
_journal_year                    2026
_chemical_formula_moiety         'C65 H46 B2 N2 O7, C6 H5 Cl'
_chemical_formula_sum            'C71 H51 B2 Cl N2 O7'
_chemical_formula_weight         1101.21
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2025-11-07
_audit_creation_method
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_audit_update_record
;
2025-12-02 deposited with the CCDC.	2026-01-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.2913(7)
_cell_length_b                   42.949(4)
_cell_length_c                   25.2756(19)
_cell_measurement_reflns_used    9988
_cell_measurement_temperature    193.00
_cell_measurement_theta_max      49.32
_cell_measurement_theta_min      3.04
_cell_volume                     9000.7(13)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       'APEX6 V2024.9-1 (Bruker, 2025)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2025/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      193.00
_diffrn_detector                 CPAD
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON II'
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_measurement_specimen_support 'nylon loop'
_diffrn_radiation_monochromator  'Helios Multi-layer Optic'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_reflns_av_R_equivalents  0.0879
_diffrn_reflns_av_unetI/netI     0.0580
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       51
_diffrn_reflns_limit_k_min       -50
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            62784
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         54.032
_diffrn_reflns_theta_min         4.965
_diffrn_source                   'Excillum MetalJet'
_diffrn_source_current           3.57
_diffrn_source_power             0.24886469999999997
_diffrn_source_target            'Gallium (Ga) rich alloy'
_diffrn_source_type              'Liquid Metal Source'
_diffrn_source_voltage           69.71
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.442
_exptl_absorpt_correction_T_max  0.7506
_exptl_absorpt_correction_T_min  0.5828
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1374 before and 0.0728 after correction.
The Ratio of minimum to maximum transmission is 0.7764.
The \l/2 correction factor is Not present.
;
_exptl_crystal_density_diffrn    0.813
_exptl_crystal_description       block
_exptl_crystal_F_000             2296
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.872
_refine_diff_density_min         -0.450
_refine_diff_density_rms         0.097
_refine_ls_extinction_coef       0.00161(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2025/1 (Sheldrick 2025)'
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     439
_refine_ls_number_reflns         8284
_refine_ls_number_restraints     1143
_refine_ls_restrained_S_all      0.999
_refine_ls_R_factor_all          0.2241
_refine_ls_R_factor_gt           0.1760
_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^)+(0.0300P)^2^+60.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3608
_refine_ls_wR_factor_ref         0.3828
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4450
_reflns_number_total             8284
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5cc07001e2.cif
_cod_data_source_block           a
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/current/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 
;
_cod_original_sg_symbol_H-M      Pnma
_cod_database_code               7135471
_shelx_shelxl_version_number     2025/1
_shelx_estimated_absorpt_t_max   0.966
_shelx_estimated_absorpt_t_min   0.945
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C19A-C20A = C19-C20A = C19A-C18A = C19-C18 = C18A-C17A = C18-C17 = C17-C16 =
 C17A-C16
 1.39 with sigma of 0.01
 C18A-C16 = C21-C17A
 2.4 with sigma of 0.01
3. Restrained planarity
 C16, C17, C18, C19, C20, C21
 with sigma of 0.01
 C16, C17A, C18A, C19A, C20A, C21
 with sigma of 0.01
4. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 3A with sigma of 0.03 and sigma
for terminal atoms of 0.06 within 3A
5. Others
 Sof(C17A)=Sof(H17A)=Sof(C18A)=Sof(H18A)=Sof(C19A)=Sof(H19A)=Sof(C20A)=
 Sof(H20A)=1-FVAR(1)
 Sof(C17)=Sof(H17)=Sof(C18)=Sof(H18)=Sof(C19)=Sof(H19)=Sof(C20)=Sof(H20)=FVAR(1)
 Fixed Sof: H34A(0.5) H34B(0.5) H34C(0.5) Cl2(0.5) C40(0.5) H40(0.5) C37(0.5)
 C36(0.5) H36(0.5) C35(0.5) H35(0.5) C39(0.5) H39(0.5) C38(0.5) H38(0.5)
6.a Riding coordinates:
 C34(H34A,H34B,H34C)
6.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C7(H7), C8(H8), C10(H10), C11(H11), C13(H13),
 C14(H14), C17(H17), C17A(H17A), C18(H18), C18A(H18A), C19(H19), C19A(H19A),
 C20(H20), C20A(H20A), C24(H24), C25(H25), C26(H26), C27(H27), C29(H29),
 C40(H40), C36(H36), C35(H35), C39(H39), C38(H38)
6.c Fitted hexagon refined as free rotating group:
 C40(C37,C36,C35,C39,C38)
6.d Idealised Me refined as rotating group:
 C33(H33A,H33B,H33C)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              903
_shelx_hkl_checksum              92586
_shelx_fab_checksum              57357
_olex2_submission_special_instructions 'No special instructions were received'
_site                            XU