Solvated pyromellitic acid-modified separator for stable lithium metal anodes and high-performance Li–S batteries
Zhang, Jing; Feng, Yi; Cao, Yun-Dong; Fan, Lin-Lin; Lv, Cai-Li; Cheng, Lei; Gao, Guang-Gang; Liu, Hong; CrystEngComm 28 (2026) 1135–1146; doi:10.1039/D5CE01148E

data_7251493
_publ_section_title
;
 Solvated pyromellitic acid-modified separator for stable lithium metal
 anodes and high-performance Li--S batteries
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_journal_issue                   6
_journal_name_full               CrystEngComm
_journal_page_first              1135
_journal_page_last               1146
_journal_paper_doi               10.1039/D5CE01148E
_journal_volume                  28
_journal_year                    2026
_chemical_formula_moiety         'C5 H3 O4, 2(C4 H9 N O)'
_chemical_formula_sum            'C13 H21 N2 O6'
_chemical_formula_weight         301.32
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2025-09-13
_audit_creation_method
;
Olex2 1.5
(compiled 2025.03.04 svn.red2d20d0 for OlexSys, GUI svn.r7188)
;
_audit_update_record
;
2025-11-28 deposited with the CCDC.	2026-01-07 downloaded from the CCDC.
;
_cell_angle_alpha                72.161(2)
_cell_angle_beta                 78.640(4)
_cell_angle_gamma                84.085(3)
_cell_formula_units_Z            2
_cell_length_a                   7.8703(7)
_cell_length_b                   9.3910(10)
_cell_length_c                   11.0106(11)
_cell_measurement_temperature    273.15
_cell_volume                     758.69(13)
_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    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      273.15
_diffrn_measured_fraction_theta_full 0.878
_diffrn_measured_fraction_theta_max 0.875
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0409
_diffrn_reflns_av_unetI/netI     0.0370
_diffrn_reflns_Laue_measured_fraction_full 0.878
_diffrn_reflns_Laue_measured_fraction_max 0.875
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            8356
_diffrn_reflns_point_group_measured_fraction_full 0.878
_diffrn_reflns_point_group_measured_fraction_max 0.875
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.399
_diffrn_reflns_theta_min         1.973
_exptl_absorpt_coefficient_mu    0.105
_exptl_crystal_density_diffrn    1.319
_exptl_crystal_F_000             322
_refine_diff_density_max         0.783
_refine_diff_density_min         -1.169
_refine_diff_density_rms         0.297
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.133
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     198
_refine_ls_number_reflns         2458
_refine_ls_number_restraints     72
_refine_ls_restrained_S_all      1.165
_refine_ls_R_factor_all          0.1047
_refine_ls_R_factor_gt           0.1041
_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^)+(0.1809P)^2^+1.0618P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2555
_refine_ls_wR_factor_ref         0.2563
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2399
_reflns_number_total             2458
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5ce01148e2.cif
_cod_data_source_block           gggzj_1r
_cod_database_code               7251493
_shelx_shelxl_version_number     2019/3
_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, All O(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O002) \\sim Ueq, Uanis(O005) \\sim Ueq, Uanis(C) \\sim Ueq, Uanis(C00D)
\\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C00C) \\sim Ueq, Uanis(C1) \\sim Ueq,
Uanis(O001) \\sim Ueq, Uanis(O004) \\sim Ueq, Uanis(O003) \\sim Ueq,
Uanis(N007) \\sim Ueq, Uanis(C4) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(N007) \\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(O003) \\sim Ueq, Uanis(O001)
\\sim Ueq, Uanis(C1) \\sim Ueq, Uanis(C00C) \\sim Ueq, Uanis(C6) \\sim Ueq,
Uanis(C00D) \\sim Ueq, Uanis(C) \\sim Ueq, Uanis(O002) \\sim Ueq, Uanis(O005)
\\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
3.a Aromatic/amide H refined with riding coordinates:
 C6(H6)
3.b Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C7(H7A,H7B,H7C), C8(H8A,
 H8B,H8C), C10(H10A,H10B,H10C)
3.c Idealised tetrahedral OH refined as rotating group:
 O001(H001), O005(H005)
;
_shelx_res_checksum              52679
_olex2_submission_special_instructions 'No special instructions were received'