Crystalline Covalent Organic Polymer as An Effective Zincophilic Protective Layer to Boost the Performance of Aqueous Zinc-Ion Batteries
Wang, Xin; Zhang, Yuchan; Zhang, Lei; Gu, Qianfeng; Liu, Qi; Ren, Yang; Lee, Chun-Sing; Zhang, Qichun; Chemical Science  (2026) –; doi:10.1039/D5SC08630B

data_1576820
_publ_section_title
;
 Crystalline covalent organic polymer as an effective zincophilic
 protective layer to boost the performance of aqueous zinc-ion batteries.
;
_journal_issue                   17
_journal_name_full               'Chemical science'
_journal_page_first              8692
_journal_page_last               8700
_journal_paper_doi               10.1039/d5sc08630b
_journal_volume                  17
_journal_year                    2026
_chemical_formula_moiety         'B C31 N O2 S2, 0.5(C7), 0.25[C7H8]'
_chemical_formula_sum            'C33.5 H22 B N2 O2 S2'
_chemical_formula_weight         559.46
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yc'
_space_group_name_H-M_alt        'P 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2025-04-08
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2025-05-12 deposited with the CCDC.	2026-03-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.981(11)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.9161(10)
_cell_length_b                   17.3545(10)
_cell_length_c                   14.1611(15)
_cell_measurement_reflns_used    2173
_cell_measurement_temperature    293.00
_cell_measurement_theta_max      65.6740
_cell_measurement_theta_min      3.9120
_cell_volume                     2769.3(4)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293.00
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_device_type  'four-circle diffractometer'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.1274
_diffrn_reflns_av_unetI/netI     0.1641
_diffrn_reflns_Laue_measured_fraction_full 0.970
_diffrn_reflns_Laue_measured_fraction_max 0.959
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            16668
_diffrn_reflns_point_group_measured_fraction_full 0.970
_diffrn_reflns_point_group_measured_fraction_max 0.959
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.437
_diffrn_reflns_theta_min         3.923
_exptl_absorpt_coefficient_mu    2.017
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.47963
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'clear dark green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.342
_exptl_crystal_description       Dark
_exptl_crystal_F_000             1160
_refine_diff_density_max         0.356
_refine_diff_density_min         -0.282
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     386
_refine_ls_number_reflns         4891
_refine_ls_number_restraints     66
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.1749
_refine_ls_R_factor_gt           0.0901
_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^)+(0.0700P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2062
_refine_ls_wR_factor_ref         0.2538
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2088
_reflns_number_total             4891
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc08630b5.cif
_cod_data_source_block           CityU-51
_cod_depositor_comments          'Adding full bibliography for 1576820.cif.'
_cod_original_formula_sum        'C33.50 H22 B N2 O2 S2'
_cod_database_code               1576820
_shelx_shelxl_version_number     2014/7
_olex2_refinement_description
;
1. Restrained distances
 C35-C34 = C34-C33
 1.37 with sigma of 0.02
 C37-C36 = C36-C35
 1.36 with sigma of 0.02
 C36-C34 = C35-C33
 2.37 with sigma of 0.04
 C37-C35
 2.36 with sigma of 0.04
 C37-C36 \\sim C36-C35 \\sim C35-C34 \\sim C34-C33
 with sigma of 0.02
 C34-C36 \\sim C35-C37 \\sim C35-C33 \\sim C33-C37
 with sigma of 0.04
2. Restrained planarity
 C37, C36, C35, C34, C33
 with sigma of 0.1
3. Uiso/Uaniso restraints and constraints
C37 \\sim C36 \\sim C35 \\sim C34 \\sim C33: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
4. Rigid body (RIGU) restrains
 C37, C36, C35, C34, C33
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: C32(0.5) C33(0.5) H33(0.5) C34(0.5) H34(0.5) C35(0.5) H35(0.5)
 C36(0.5) H36(0.5) C37(0.5) H37(0.5) C31(0.5) H31A(0.5) H31B(0.5) H31C(0.5)
6.a Aromatic/amide H refined with riding coordinates:
 C21(H21), C14(H14), C15(H15), C16(H16), C24(H24), C20(H20), C19(H19), C6(H6),
 C9(H9), C27(H27), C7(H7), C3(H3), C28(H28), C22(H22), C30(H30), C2(H2),
 C33(H33), C34(H34), C35(H35), C36(H36), C37(H37), C29(H29), C1(H1)
6.b Fitted hexagon refined as free rotating group:
 C32(C33,C34,C35,C36,C37)
6.c Idealised Me refined as rotating group:
 C31(H31A,H31B,H31C)
;
_shelx_res_checksum              27593
_olex2_submission_special_instructions 'No special instructions were received'