Pnictogen-bonding-crosslinked polymer networks: constructing self-healing materials
Song, Qingli; Liu, Yi; Wang, Yao; Wang, Wei; Chemical Science  (2026) –; doi:10.1039/D6SC00802J

data_1576713
_publ_section_title
;
 Pnictogen-bonding-crosslinked polymer networks: constructing self-healing
 materials.
;
_journal_issue                   16
_journal_name_full               'Chemical science'
_journal_page_first              7958
_journal_page_last               7966
_journal_paper_doi               10.1039/d6sc00802j
_journal_volume                  17
_journal_year                    2026
_chemical_formula_moiety         'C29 H20 Cl4 N O2 Sb'
_chemical_formula_sum            'C29 H20 Cl4 N O2 Sb'
_chemical_formula_weight         678.01
_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             2025-05-23
_audit_creation_method
;
Olex2 1.5-beta
(compiled 2025.04.05 svn.rf049d14d for OlexSys, GUI svn.r7224)
;
_audit_update_record
;
2025-08-15 deposited with the CCDC.	2026-02-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.015(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.4475(2)
_cell_length_b                   21.2613(4)
_cell_length_c                   13.5360(4)
_cell_measurement_reflns_used    13749
_cell_measurement_temperature    89.9(2)
_cell_measurement_theta_max      29.5400
_cell_measurement_theta_min      1.9070
_cell_volume                     2692.36(11)
_computing_cell_refinement       'CrysAlisPro 1.171.43.101a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.43.101a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.43.101a (Rigaku OD, 2023)'
_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    'olex2.solve 1.5-beta (Bourhis et al., 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      89.9(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_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    -75.00  15.00   0.50    0.50    --  -12.83 -71.00-133.00  180
  2  \w     44.00  96.00   0.50    0.50    --   13.22-178.00-120.00  104
  3  \w     -9.00  23.00   0.50    0.50    --  -12.83 -99.00  30.00   64
  4  \w    -30.00   9.00   0.50    0.50    --   13.22 -19.00  90.00   78
  5  \w    -67.00 -41.00   0.50    0.50    --   13.22 -19.00  90.00   52
  6  \w    -35.00  59.00   0.50    0.50    --  -12.83  71.00  -3.00  188
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0159930000
_diffrn_orient_matrix_UB_12      -0.0098949000
_diffrn_orient_matrix_UB_13      -0.0472799000
_diffrn_orient_matrix_UB_21      -0.0425711000
_diffrn_orient_matrix_UB_22      0.0248107000
_diffrn_orient_matrix_UB_23      -0.0231472000
_diffrn_orient_matrix_UB_31      0.0606113000
_diffrn_orient_matrix_UB_32      0.0200134000
_diffrn_orient_matrix_UB_33      0.0053642000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0309
_diffrn_reflns_av_unetI/netI     0.0324
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            20593
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.373
_diffrn_reflns_theta_min         1.916
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Mova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.450
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.98739
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.101a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.673
_exptl_crystal_description       block
_exptl_crystal_F_000             1344
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.548
_refine_diff_density_min         -0.332
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         5499
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0320
_refine_ls_R_factor_gt           0.0252
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0192P)^2^+2.1877P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0528
_refine_ls_wR_factor_ref         0.0557
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4792
_reflns_number_total             5499
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d6sc00802j2.cif
_cod_data_source_block           1
_cod_depositor_comments          'Adding full bibliography for 1576713.cif.'
_cod_database_code               1576713
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         CHONClSb
_cell_oxdiff_angle_alpha         90.0337(16)
_cell_oxdiff_angle_beta          97.9475(17)
_cell_oxdiff_angle_gamma         89.9633(16)
_cell_oxdiff_length_a            9.45141(19)
_cell_oxdiff_length_b            21.2513(4)
_cell_oxdiff_length_c            13.5346(3)
_cell_oxdiff_measurement_reflns_used 13749
_cell_oxdiff_volume              2692.39(9)
_shelx_estimated_absorpt_t_max   0.869
_shelx_estimated_absorpt_t_min   0.801
_diffrn_oxdiff_digest_hkl
;
01f667d112a3bdb5cb64063a6d9cb067292fd0
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C18(H18), C24(H24), C15(H15), C25(H25), C29(H29), C16(H16), C21(H21),
 C26(H26), C20(H20), C27(H27), C17(H17), C8(H8), C14(H14), C9(H9), C28(H28),
 C12(H12), C11(H11), C10(H10), C22(H22), C23(H23)
;
_shelx_res_checksum              12358
_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 1.029
_oxdiff_exptl_absorpt_empirical_full_min 0.968