Realizing luminescent single crystals of covalent organic polymers with color-tunable emission through isomer engineering
Qin, Yanyan; She, Pengfei; Wang, Xiaoda; Wu, Jianjun; Lian, mingbing; Li, Feiyang; Liu, Shu-Juan; Gu, Qianfeng; Ma, Yun; Zhao, Qiang; Zhang, Qichun; Chemical Science  (2026) –; doi:10.1039/D5SC09875K

data_1576810
_publ_section_title
;
 Realizing luminescent single crystals of covalent organic polymers with
 color-tunable emission through isomer engineering.
;
_journal_issue                   17
_journal_name_full               'Chemical science'
_journal_page_first              8662
_journal_page_last               8669
_journal_paper_doi               10.1039/d5sc09875k
_journal_volume                  17
_journal_year                    2026
_chemical_formula_moiety         'C62 H40 B2 N6 O4, 1(C8 H10)'
_chemical_formula_sum            'C70 H50 B2 N6 O4'
_chemical_formula_weight         1060.78
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2025-06-11
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2025-07-18 deposited with the CCDC.	2026-03-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.9290(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.4184(2)
_cell_length_b                   17.0819(2)
_cell_length_c                   21.1989(2)
_cell_measurement_reflns_used    22020
_cell_measurement_temperature    170.06(10)
_cell_measurement_theta_max      70.7870
_cell_measurement_theta_min      3.8050
_cell_volume                     5687.75(11)
_computing_cell_refinement       'CrysAlisPro 1.171.43.143a (Rigaku OD, 2024)'
_computing_data_collection
'CrysAlisPro system (CCD 43.143a 64-bit (release 25-10-2024))'
_computing_data_reduction        'CrysAlisPro 1.171.43.143a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      170.15
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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     25.00  52.00   0.50    0.09    --   62.22-125.00 150.00   54
  2  \w     25.00  78.00   0.50    0.09    --   62.22-125.00 120.00  106
  3  \w     35.00  65.00   0.50    0.09    --   62.22-125.00 -90.00   60
  4  \w     27.00  73.00   0.50    0.09    --   62.22-125.00-150.00   92
  5  \w     31.00  56.00   0.50    0.09    --   62.22-125.00-180.00   50
  6  \w     39.00  64.00   0.50    0.09    --   74.35-125.00-180.00   50
  7  \w     26.00  65.00   0.50    0.09    --   62.22-125.00 -30.00   78
  8  \w     43.00  74.00   0.50    0.09    --   74.35-125.00 -30.00   62
  9  \w     46.00  90.00   0.50    0.09    --   74.35-125.00 -60.00   88
 10  \w     26.00  69.00   0.50    0.09    --   62.22-125.00   0.00   86
 11  \w     40.00  66.00   0.50    0.09    --   74.35-125.00  30.00   52
 12  \w     39.00  74.00   0.50    0.09    --   74.35-125.00 120.00   70
 13  \w     45.00  79.00   0.50    0.09    --   74.35-125.00 150.00   68
 14  \w     61.00  94.00   0.50    0.09    --   62.22  15.00 -60.00   66
 15  \w     55.00 102.00   0.50    0.09    --   62.22  15.00-180.00   94
 16  \w     56.00 102.00   0.50    0.09    --   62.22  15.00 -30.00   92
 17  \w     68.00  98.00   0.50    0.09    --   62.22  15.00  30.00   60
 18  \w     61.00  91.00   0.50    0.09    --   62.22  15.00  60.00   60
 19  \w     56.00  95.00   0.50    0.09    --   62.22  15.00  90.00   78
 20  \w     70.00  96.00   0.50    0.09    --   74.35  15.00   0.00   52
 21  \w     67.00  98.00   0.50    0.09    --   74.35  15.00  30.00   62
 22  \w     73.00  99.00   0.50    0.09    --   74.35  15.00 120.00   52
 23  \w     69.00 114.00   0.50    0.09    --   74.35  15.00 150.00   90
 24  \w     81.00 112.00   0.50    0.09    --   71.24  15.00 -90.00   62
 25  \w     76.00 110.00   0.50    0.09    --   74.35  15.00-150.00   68
 26  \w     81.00 109.00   0.50    0.09    --   71.24  15.00-180.00   56
 27  \w     78.00 110.00   0.50    0.09    --   74.35  15.00-120.00   64
 28  \w     78.00 107.00   0.50    0.09    --   74.35  15.00 -60.00   58
 29  \w     74.00  99.00   0.50    0.09    --   74.35  15.00 -30.00   50
 30  \w     77.00 106.00   0.50    0.09    --   74.35  15.00  90.00   58
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix-Arc 150'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0234
_diffrn_reflns_av_unetI/netI     0.0203
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            47329
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        66.601
_diffrn_reflns_theta_max         66.601
_diffrn_reflns_theta_min         3.823
_exptl_absorpt_coefficient_mu    0.609
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85129
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.143a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_density_diffrn    1.239
_exptl_crystal_description       block
_exptl_crystal_F_000             2216
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.777
_refine_diff_density_min         -0.428
_refine_diff_density_rms         0.045
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     823
_refine_ls_number_reflns         10041
_refine_ls_number_restraints     1154
_refine_ls_restrained_S_all      1.140
_refine_ls_R_factor_all          0.0564
_refine_ls_R_factor_gt           0.0476
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0751P)^2^+2.7154P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1300
_refine_ls_wR_factor_ref         0.1368
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8405
_reflns_number_total             10041
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc09875k2.cif
_cod_data_source_block           CityU-60
_cod_depositor_comments
'Adding full bibliography for 1576809--1576810.cif.'
_cod_database_code               1576810
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_max   0.942
_shelx_estimated_absorpt_t_min   0.925
_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
 C68-C70
 1.45 with sigma of 0.01
 C65-C66 = C65-C64 = C63-C64 = C68-C63 = C67-C66 = C67-C68
 1.38 with sigma of 0.01
 C70-C68
 1.53 with sigma of 0.001
 C70A-C69A
 3.076 with sigma of 0.001
 C70-C69
 3.076 with sigma of 0.001
 C63A-C70A
 2.477 with sigma of 0.001
 C63-C70
 2.477 with sigma of 0.001
 C66-C69
 2.477 with sigma of 0.001
 C66A-C69A
 2.477 with sigma of 0.001
 C67-C70
 2.09 with sigma of 0.01
 C65-C64 \\sim C74-C73
 with sigma of 0.02
 C65-C66 \\sim C74-C75
 with sigma of 0.02
 C63-C68 \\sim C72-C77
 with sigma of 0.02
 C63-C64 \\sim C72-C73
 with sigma of 0.02
 C68-C66 \\sim C77-C75
 with sigma of 0.04
 C64-C66 \\sim C73-C75
 with sigma of 0.04
 C68-C70 \\sim C77-C78
 with sigma of 0.02
 C68-C64 \\sim C77-C73
 with sigma of 0.04
 C65-C63 \\sim C74-C72
 with sigma of 0.04
 C63-C70 \\sim C72-C78
 with sigma of 0.04
 C63-C68 \\sim C63A-C68A
 with sigma of 0.02
 C65-C66 \\sim C65A-C66A
 with sigma of 0.02
 C68-C64 \\sim C68A-C64A
 with sigma of 0.04
 C68-C69 \\sim C68A-C69A
 with sigma of 0.04
 C68-C67 \\sim C68A-C67A
 with sigma of 0.02
 C68-C70 \\sim C68A-C70A
 with sigma of 0.02
 C63-C64 \\sim C63A-C64A
 with sigma of 0.02
 C64-C66 \\sim C64A-C66A
 with sigma of 0.04
 C65-C64 \\sim C65A-C64A
 with sigma of 0.02
 C70-C67 \\sim C70A-C67A
 with sigma of 0.04
 C68-C66 \\sim C68A-C66A
 with sigma of 0.04
 C66-C67 \\sim C66A-C67A
 with sigma of 0.02
 C67-C69 \\sim C67A-C69A
 with sigma of 0.02
 C65-C63 \\sim C65A-C63A
 with sigma of 0.04
 C65-C67 \\sim C65A-C67A
 with sigma of 0.04
 C66-C69 \\sim C66A-C69A
 with sigma of 0.04
 C63-C70 \\sim C63A-C70A
 with sigma of 0.04
 C63-C67 \\sim C63A-C67A
 with sigma of 0.04
3. Rigid bond restraints
 C76, C75, C74, C73, C72, C71, C77, C78
 with sigma for 1-2 distances of 0.009 and sigma for 1-3 distances of 0.009
 C63, C68, C70, C67, C69, C66, C65, C64
 with sigma for 1-2 distances of 0.009 and sigma for 1-3 distances of 0.009
4. Uiso/Uaniso restraints and constraints
C65 \\sim C64 \\sim C66 \\sim C63 \\sim C67 \\sim C68 \\sim C70: within 2A with
sigma of 0.008 and sigma for terminal atoms of 0.016 within 2A
C63 \\sim C64 \\sim C65 \\sim C66 \\sim C67 \\sim C68 \\sim C70 \\sim C69:
within 2A with sigma of 0.0004 and sigma for terminal atoms of 0.0008 within 2A
C78 \\sim C77 \\sim C76 \\sim C75 \\sim C74 \\sim C73 \\sim C72 \\sim C71:
within 2A with sigma of 0.0004 and sigma for terminal atoms of 0.0008 within 2A
C65 \\sim C63 \\sim C68 \\sim C64 \\sim C66 \\sim C70 \\sim C67 \\sim C69 \\sim
C70A \\sim C68A \\sim C63A \\sim C64A \\sim C65A \\sim C66A \\sim C67A \\sim
C69A: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within
2A
Uanis(C73) = Uanis(C74)
Uanis(C78) = Uanis(C77) = Uanis(C72) = Uanis(C73)
Uanis(C74) = Uanis(C75)
Uanis(C67) = Uanis(C69)
Uanis(C68) = Uanis(C70)
5. Rigid body (RIGU) restrains
 C71, C72, C73, C77, C74, C75, C78, C65, C64, C66, C63, C67, C68, C70
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.009
 C73, C71, C72, C77, C74, C78, C75, C65, C64, C66, C63, C67, C68, C70
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.009
 C65, C64, C66, C63, C67, C68, C70, C73, C71, C72, C77, C76, C78, C74, C75
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.009
 N69, O4, C19, B2, C18, C20, C10, O3, N39, C23, C21, C11, C9, C13, C17, C22,
 C12, C8, C14, C16, C7, C15, B1, C24, O2, O1, C29, C25, C1, C6, C28, C26, C2,
 C5, N9, C27, C3, C4, N7, C35, C30, C56, C51, C34, C31, C52, C57, C49, C50, C33,
  C32, C53, C55, C48, C46, C36, C54, C58, C47, C43, C37, C40, C61, C59, C45,
 C42, C38, C39, C62, C60, C44, C41, N56, N1
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.008
 C71, C72, C77, C73, C76, C78, C74, C75
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.008
 N56, O4, C19, B2, C18, C20, C10, O3, N39, C23, C21, C11, C9, C13, C17, C22,
 C12, C8, C14, C16, C7, C15, B1, C24, O2, O1, C29, C25, C1, C6, C28, C26, C2,
 C5, N9, C27, C3, C4, N7, C35, C30, C56, C51, C34, C31, C52, C57, C49, C50, C33,
  C32, C53, C55, C48, C46, C36, C54, C58, C47, C43, C37, C40, C61, C59, C45,
 C42, C38, C39, C62, C60, C44, C41, N1, N69
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.008
 C63, C65, C64, C66, C67, C68, C69, C70
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.008
6. Others
 Fixed Sof: C68(0.33333) C63(0.33333) H63(0.33333) C64(0.33333) H64(0.33333)
 C65(0.33333) H65(0.33333) C66(0.33333) H66(0.33333) C67(0.33333) C70(0.33333)
 H70A(0.33333) H70B(0.33333) H70C(0.33333) C71(0.33333) H71A(0.33333)
 H71B(0.33333) H71C(0.33333) C72(0.33333) C77(0.33333) C76(0.33333)
 H76(0.33333) C75(0.33333) H75(0.33333) C74(0.33333) H74(0.33333) C73(0.33333)
 H73(0.33333) C78(0.33333) H78A(0.33333) H78B(0.33333) H78C(0.33333)
 C69(0.33333) H69A(0.33333) H69B(0.33333) H69C(0.33333) C70A(0.33333)
 H70D(0.33333) H70E(0.33333) H70F(0.33333) C68A(0.33333) C63A(0.33333)
 H63A(0.33333) C64A(0.33333) H64A(0.33333) C65A(0.33333) H65A(0.33333)
 C66A(0.33333) H66A(0.33333) C67A(0.33333) C69A(0.33333) H69D(0.33333)
 H69E(0.33333) H69F(0.33333)
7.a Aromatic/amide H refined with riding coordinates:
 C12(H12), C57(H57), C34(H34), C29(H29), C31(H31), C26(H26), C11(H11),
 C13(H13), C32(H32), C17(H17), C14(H14), C16(H16), C61(H61), C53(H53), C25(H25),
  C50(H50), C9(H9), C54(H54), C62(H62), C45(H45), C60(H60), C47(H47), C48(H48),
 C59(H59), C8(H8), C37(H37), C44(H44), C42(H42), C41(H41), C40(H40), C23(H23),
 C38(H38), C2(H2), C20(H20), C39(H39), C5(H5), C22(H22), C3(H3), C4(H4),
 C21(H21), C63(H63), C64(H64), C65(H65), C66(H66), C76(H76), C75(H75), C74(H74),
  C73(H73), C63A(H63A), C64A(H64A), C65A(H65A), C66A(H66A)
7.b Fitted hexagon refined as free rotating group:
 C68(C63,C64,C65,C66,C67), C72(C77,C76,C75,C74,C73)
7.c Idealised Me refined as rotating group:
 C70(H70A,H70B,H70C), C71(H71A,H71B,H71C), C78(H78A,H78B,H78C), C69(H69A,H69B,
 H69C), C70A(H70D,H70E,H70F), C69A(H69D,H69E,H69F)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 122 electrons were 
found in a volume of 520\%A^3^ in 1 void per unit cell. 
This is consistent with the presence of 
0.6[C7H8] per Formula Unit 
which account for 120 electrons 
per unit cell.
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              8083
_shelx_fab_checksum              59505
_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
;