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_7135472
_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, 5(C8 H10)'
_chemical_formula_sum            'C105 H96 B2 N2 O7'
_chemical_formula_weight         1519.45
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2025-09-25
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2025-12-02 deposited with the CCDC.	2026-01-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.5440(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   43.8807(6)
_cell_length_b                   24.9175(7)
_cell_length_c                   8.31490(10)
_cell_measurement_reflns_used    27574
_cell_measurement_temperature    200.00(10)
_cell_measurement_theta_max      76.3500
_cell_measurement_theta_min      2.0010
_cell_volume                     9062.9(3)
_computing_cell_refinement       'CrysAlisPro 1.171.43.144a (Rigaku OD, 2024)'
_computing_data_collection       'CrysAlisPro 1.171.43.144a (Rigaku OD, 2024)'
_computing_data_reduction        'CrysAlisPro 1.171.43.144a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      200.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w   -117.00 -63.80   0.38    0.04    --  -45.90-140.00  14.00  140
  2  \w    -96.00 -17.34   0.38    0.04    --  -45.90 131.00-100.00  207
  3  \w   -102.00 -22.20   0.38    0.04    --  -45.90 140.00  73.00  210
  4  \w   -116.00 -70.78   0.38    0.04    --  -45.90-131.00-171.00  119
  5  \w     27.00 100.72   0.38    0.04    --   45.90-140.00  14.00  194
  6  \w   -122.00 -30.80   0.38    3.00    -- -103.00 140.00  73.00  240
  7  \w   -173.00 -99.66   0.38    3.00    -- -103.00-140.00  14.00  193
  8  \w     77.00 111.20   0.38    3.00    --  109.25-131.00-171.00   90
  9  \w     72.00  99.36   0.38    3.00    --  109.25 140.00  73.00   72
 10  \w     77.00 150.34   0.38    3.00    --  109.25 131.00-100.00  193
 11  \w     37.00 113.00   0.38    3.00    --  109.25-140.00  14.00  200
 12  \w   -112.00 -24.98   0.38    0.04    --  -45.90 -77.00 -90.00  229
 13  \w     31.00  84.20   0.38    0.04    --   45.90  57.00 -60.00  140
 14  \w     90.00 116.22   0.38    0.04    --   45.90  57.00 -60.00   69
 15  \w   -121.00 -91.36   0.38    3.00    -- -103.00 -46.00  80.01   78
 16  \w    -58.12 -30.00   0.38    3.00    -- -103.00  61.00 -60.00   74
 17  \w   -120.00 -70.98   0.38    3.00    -- -103.00 136.00-172.43  129
 18  \w   -122.00 -67.66   0.38    3.00    -- -103.00 140.00 146.60  143
 19  \w   -125.00 -56.98   0.38    3.00    -- -103.00 145.00-148.51  179
 20  \w   -173.00 -91.68   0.38    3.00    -- -103.00 -15.00   0.00  214
 21  \w   -107.00 -33.66   0.38    3.00    -- -103.00 109.00 151.02  193
 22  \w   -174.00-136.00   0.38    3.00    -- -103.00 -73.00 102.29  100
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0136640000
_diffrn_orient_matrix_UB_12      -0.0450356000
_diffrn_orient_matrix_UB_13      0.0987128000
_diffrn_orient_matrix_UB_21      0.0132350000
_diffrn_orient_matrix_UB_22      -0.0423280000
_diffrn_orient_matrix_UB_23      -0.1103482000
_diffrn_orient_matrix_UB_31      0.0296170000
_diffrn_orient_matrix_UB_32      -0.0020637000
_diffrn_orient_matrix_UB_33      0.1123061000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0989
_diffrn_reflns_av_unetI/netI     0.0709
_diffrn_reflns_Laue_measured_fraction_full 0.970
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       52
_diffrn_reflns_limit_h_min       -49
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            71930
_diffrn_reflns_point_group_measured_fraction_full 0.970
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.249
_diffrn_reflns_theta_min         2.020
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.532
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81045
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.144a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.114
_exptl_crystal_description       plate
_exptl_crystal_F_000             3224
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.211
_refine_diff_density_min         -0.200
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1133
_refine_ls_number_reflns         16040
_refine_ls_number_restraints     334
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0920
_refine_ls_R_factor_gt           0.0662
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0859P)^2^+2.0546P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1699
_refine_ls_wR_factor_ref         0.1838
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11696
_reflns_number_total             16040
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5cc07001e2.cif
_cod_data_source_block           exp_435_auto
_cod_database_code               7135472
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_usercomment     CHNOB
_shelx_estimated_absorpt_t_max   0.949
_shelx_estimated_absorpt_t_min   0.901
_reflns_odcompleteness_completeness 97.07
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_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
 C2-C3
 1.51 with sigma of 0.02
 C3-C4 = C3-C8 = C5-C6
 1.39 with sigma of 0.02
 C4-C5 = C6-C7 = C7-C8
 1.38 with sigma of 0.02
 C3-C5
 2.42 with sigma of 0.04
 C4-C6
 2.39 with sigma of 0.04
 C3-C7
 2.41 with sigma of 0.04
 C5-C7 = C6-C8
 2.4 with sigma of 0.04
 C2-C4 = C2-C8
 2.52 with sigma of 0.04
 C3-C4 \\sim C4-C5 \\sim C5-C6 \\sim C6-C7 \\sim C7-C8 \\sim C8-C3
 with sigma of 0.02
 C3-C7 \\sim C3-C5 \\sim C8-C6 \\sim C4-C8 \\sim C5-C7 \\sim C4-C6
 with sigma of 0.04
 C2-C8 \\sim C2-C4
 with sigma of 0.04
3. Restrained planarity
 C2, C3, C4, C5, C6, C7, C8
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
C2 \\sim C3 \\sim C4 \\sim C5 \\sim C6 \\sim C7 \\sim C8: within 2A with sigma
of 0.04 and sigma for terminal atoms of 0.08 within 2A
C8A \\sim C2 \\sim C3 \\sim C4 \\sim C5 \\sim C6 \\sim C7 \\sim C8 \\sim C1
\\sim C2A \\sim C3A \\sim C4A \\sim C5A \\sim C6A \\sim C7A \\sim C1A: within
2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
Uanis(C1) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
5. Rigid body (RIGU) restrains
 C2, C3, C4, C5, C6, C7, C8
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(C2A)=Sof(H2AA)=Sof(H2AB)=Sof(H2AC)=Sof(C3A)=Sof(C4A)=Sof(H4A)=Sof(C5A)=
 Sof(H5A)=Sof(C6A)=Sof(C7A)=Sof(H7A)=Sof(C8A)=Sof(H8A)=Sof(C1A)=Sof(H1AA)=
 Sof(H1AB)=Sof(H1AC)=1-FVAR(1)
 Sof(C2)=Sof(H2A)=Sof(H2B)=Sof(H2C)=Sof(C3)=Sof(C4)=Sof(H4)=Sof(C5)=Sof(H5)=
 Sof(C6)=Sof(C7)=Sof(H7)=Sof(C8)=Sof(H8)=Sof(C1)=Sof(H1A)=Sof(H1B)=Sof(H1C)=
 FVAR(1)
7.a Aromatic/amide H refined with riding coordinates:
 C00R(H00R), C00U(H00U), C00X(H00X), C00Z(H00Z), C011(H011), C012(H012),
 C013(H013), C016(H016), C017(H017), C018(H018), C019(H019), C01A(H01A),
 C01B(H01B), C01C(H01C), C01D(H01D), C01E(H01E), C01F(H01F), C01G(H01G),
 C01H(H01H), C01I(H01I), C01J(H01J), C01K(H01K), C01L(H01L), C01M(H01M),
 C01N(H01N), C01O(H01O), C01P(H01P), C01S(H01T), C01T(H01U), C01U(H01X),
 C01V(H01V), C01W(H01W), C01X(H01Z), C01Y(H01Y), C020(H020), C021(H021),
 C022(H022), C023(H023), C025(H025), C027(H027), C028(H028), C02C(H02H),
 C02E(H02G), C02F(H02T), C02G(H02U), C02H(H02V), C02K(H02W), C02L(H02O),
 C02M(H02P), C02P(H02), C02S(H1), C02U(H2), C033(H033), C4(H4), C5(H5), C7(H7),
 C8(H8), C4A(H4A), C5A(H5A), C7A(H7A), C8A(H8A)
7.b Idealised Me refined as rotating group:
 C01R(H01Q,H01R,H01S), C024(H02A,H02B,H02C), C029(H02D,H02E,H02F), C02N(H02I,
 H02J,H02K), C02R(H02X,H02Y,H), C02X(H02Z,HA,HB), C02Y(H02L,H02M,H02N),
 C02Z(H02Q,H02R,H02S), C030(H03D,H03E,H03F), C032(H03A,H03B,H03C), C035(H03G,
 H03H,H03I), C2(H2A,H2B,H2C), C1(H1A,H1B,H1C), C2A(H2AA,H2AB,H2AC), C1A(H1AA,
 H1AB,H1AC)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              90987
_shelx_hkl_checksum              92163
_shelx_fab_checksum              17618
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.565
_oxdiff_exptl_absorpt_empirical_full_min 0.603