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_1576809
_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         'C31 H20 B N3 O2, 2(C8 H10)'
_chemical_formula_sum            'C47 H40 B N3 O2'
_chemical_formula_weight         689.63
_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_creation_date             2024-07-23
_audit_creation_method
;
Olex2 1.5-beta
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6439)
;
_audit_update_record
;
2025-01-07 deposited with the CCDC.	2026-03-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 111.309(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   24.5308(4)
_cell_length_b                   10.3508(2)
_cell_length_c                   31.7355(6)
_cell_measurement_reflns_used    8849
_cell_measurement_temperature    169.99(10)
_cell_measurement_theta_max      73.6370
_cell_measurement_theta_min      2.9590
_cell_volume                     7507.2(3)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (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      169.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2684
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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     33.00  96.00   1.00    1.50    --   40.73-125.00 120.00   63
  2  \w     43.00 133.00   1.00    5.00    --  107.58 -61.00 120.00   90
  3  \w    111.00 138.00   1.00    5.00    --  107.58  45.00 150.00   27
  4  \w     88.00 159.00   1.00    5.00    --  107.58  77.00 -30.00   71
  5  \w    115.00 177.00   1.00    5.00    --  107.58  30.00 -60.00   62
  6  \w     87.00 178.00   1.00    5.00    --  107.58  30.00-120.00   91
  7  \w     68.00 121.00   1.00    5.00    --  107.58 -45.00-150.00   53
  8  \w     28.00  78.00   1.00    1.50    --   40.73-125.00   0.00   50
  9  \w     23.00  53.00   1.00    1.50    --   40.73-125.00-120.00   30
 10  \w     38.00  91.00   1.00    5.00    --  107.58-125.00 150.00   53
 11  \w   -115.00 -25.00   1.00    1.50    --  -40.73 -38.00 -90.00   90
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0334158000
_diffrn_orient_matrix_UB_12      0.1251567000
_diffrn_orient_matrix_UB_13      0.0199083000
_diffrn_orient_matrix_UB_21      0.0384182000
_diffrn_orient_matrix_UB_22      -0.0189050000
_diffrn_orient_matrix_UB_23      -0.0286174000
_diffrn_orient_matrix_UB_31      -0.0441678000
_diffrn_orient_matrix_UB_32      0.0783086000
_diffrn_orient_matrix_UB_33      -0.0387364000
_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  0.0240
_diffrn_reflns_av_unetI/netI     0.0286
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            13690
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        66.596
_diffrn_reflns_theta_max         66.596
_diffrn_reflns_theta_min         2.989
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.578
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.66444
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_density_diffrn    1.220
_exptl_crystal_description       block
_exptl_crystal_F_000             2912
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.513
_refine_diff_density_min         -0.521
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     557
_refine_ls_number_reflns         6646
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0717
_refine_ls_R_factor_gt           0.0669
_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^)+(0.1245P)^2^+9.7369P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1907
_refine_ls_wR_factor_ref         0.1975
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5976
_reflns_number_total             6646
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc09875k2.cif
_cod_data_source_block           B-N
_cod_depositor_comments
'Adding full bibliography for 1576809--1576810.cif.'
_cod_database_code               1576809
_shelx_shelxl_version_number     2018/3
_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
 C43-C44 \\sim C54-C49
 with sigma of 0.02
 C43-C42 \\sim C54-C53
 with sigma of 0.02
 C43-C47 \\sim C54-C55
 with sigma of 0.02
 C44-C47 \\sim C49-C55
 with sigma of 0.04
 C45-C44 \\sim C50-C49
 with sigma of 0.02
 C40-C42 \\sim C51-C53
 with sigma of 0.04
 C45-C40 \\sim C50-C51
 with sigma of 0.02
 C45-C41 \\sim C50-C52
 with sigma of 0.04
 C41-C40 \\sim C52-C51
 with sigma of 0.02
 C41-C42 \\sim C52-C53
 with sigma of 0.02
 C44-C40 \\sim C49-C51
 with sigma of 0.04
 C46-C44 \\sim C48-C49
 with sigma of 0.02
 C42-C47 \\sim C53-C55
 with sigma of 0.04
 C45-C46 \\sim C50-C48
 with sigma of 0.04
 C44-C42 \\sim C49-C53
 with sigma of 0.04
 C43-C45 \\sim C54-C50
 with sigma of 0.04
 C43-C41 \\sim C54-C52
 with sigma of 0.04
 C43-C46 \\sim C54-C48
 with sigma of 0.04
3. Others
 Sof(C48)=Sof(H48A)=Sof(H48B)=Sof(H48C)=Sof(C49)=Sof(C50)=Sof(H50)=Sof(C51)=
 Sof(H51)=Sof(C52)=Sof(H52)=Sof(C53)=Sof(H53)=Sof(C54)=Sof(C55)=Sof(H55A)=
 Sof(H55B)=Sof(H55C)=1-FVAR(1)
 Sof(C40)=Sof(H40)=Sof(C41)=Sof(H41)=Sof(C42)=Sof(H42)=Sof(C43)=Sof(C44)=
 Sof(C45)=Sof(H45)=Sof(C46)=Sof(H46A)=Sof(H46B)=Sof(H46C)=Sof(C47)=Sof(H47A)=
 Sof(H47B)=Sof(H47C)=FVAR(1)
4.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C5(H5), C7(H7), C9(H9), C10(H10), C14(H14), C15(H15),
 C17(H17), C19(H19), C20(H20), C21(H21), C22(H22), C24(H24), C25(H25), C27(H27),
  C28(H28), C29(H29), C30(H30), C34(H34), C35(H35), C36(H36), C37(H37),
 C40(H40), C41(H41), C42(H42), C45(H45), C50(H50), C51(H51), C52(H52), C53(H53)
4.b Idealised Me refined as rotating group:
 C32(H32A,H32B,H32C), C39(H39A,H39B,H39C), C46(H46A,H46B,H46C), C47(H47A,H47B,
 H47C), C48(H48A,H48B,H48C), C55(H55A,H55B,H55C)
;
_shelx_res_checksum              67894
_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.668
_oxdiff_exptl_absorpt_empirical_full_min 0.623