Upgraded closed-loop recycling of PET for high-voltage solid-state electrolytes and their critical Li+ transport
Wang, Minghui; Li, Xihui; Zhang, Peng; Wang, Zhaoxu; Hao, Shu-Meng; He, Shuang; Qin, Xuan; Zhou, Guangmin; Zhou, Weidong; Energy & Environmental Science 19 (2026) 1969–1982; doi:10.1039/D5EE06034F

data_1576546
_publ_section_title
;
 Upgraded closed-loop recycling of PET for high-voltage solid-state
 electrolytes and their critical Li+ transport
;
_journal_issue                   6
_journal_name_full               'Energy &amp; Environmental Science'
_journal_page_first              1969
_journal_page_last               1982
_journal_paper_doi               10.1039/D5EE06034F
_journal_volume                  19
_journal_year                    2026
_chemical_formula_moiety         '2(C6 H8 N O2)'
_chemical_formula_sum            'C12 H16 N2 O4'
_chemical_formula_weight         252.27
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_block_doi                 10.5517/ccdc.csd.cc2k6blq
_audit_creation_date             2024-03-20
_audit_creation_method
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  Olex2 1.1
  (compiled 2011.02.15 svn.r1672, GUI svn.r3494)
;
_audit_update_record
;
2024-09-24 deposited with the CCDC.	2026-02-10 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 97.908(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   4.9229(7)
_cell_length_b                   13.6267(9)
_cell_length_c                   8.8349(6)
_cell_measurement_reflns_used    690
_cell_measurement_temperature    120.40(10)
_cell_measurement_theta_max      26.8940
_cell_measurement_theta_min      4.6400
_cell_volume                     587.03(10)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution
'A short history of SHELX (Sheldrick, 2007)/Bruker'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.40(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0971
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.9973
_diffrn_measured_fraction_theta_max 0.8328
_diffrn_measurement_details
;
  1 omega   64.00   89.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       16.0852 -178.0000  -60.0000 25

  2 omega  -11.00   35.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       16.0852  -37.0000  120.0000 46

  3 omega  -52.00   75.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       16.0852    0.0000    0.0000 127
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0145225000
_diffrn_orient_matrix_UB_12      -0.0433928000
_diffrn_orient_matrix_UB_13      0.0447456000
_diffrn_orient_matrix_UB_21      -0.1238529000
_diffrn_orient_matrix_UB_22      -0.0184232000
_diffrn_orient_matrix_UB_23      -0.0405208000
_diffrn_orient_matrix_UB_31      0.0746921000
_diffrn_orient_matrix_UB_32      -0.0220875000
_diffrn_orient_matrix_UB_33      -0.0541705000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0281
_diffrn_reflns_av_unetI/netI     0.0470
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            2274
_diffrn_reflns_theta_full        25.98
_diffrn_reflns_theta_max         25.98
_diffrn_reflns_theta_min         2.99
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.108
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.89596
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.427
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             268
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.180
_refine_diff_density_min         -0.194
_refine_diff_density_rms         0.045
_refine_ls_extinction_coef       0.038(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     84
_refine_ls_number_reflns         1122
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0511
_refine_ls_R_factor_gt           0.0407
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0418P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0887
_refine_ls_wR_factor_ref         0.0975
_reflns_number_gt                924
_reflns_number_total             1122
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d5ee06034f2.cif
_cod_data_source_block           exp_9015
_cod_depositor_comments
'Adding full bibliography for 1576545--1576546.cif.'
_cod_database_code               1576546
_reflns_odcompleteness_completeness 99.73
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     25.07