PET recycling under mild conditions <i>via</i> substituent-modulated intramolecular hydrolysis.
Zhang, Shengbo; Xue, Yingying; Wu, Yanfen; Zhang, Yu-Xiao; Tan, Ting; Niu, Zhiqiang; Chemical science 14 (2023) 6558–6563; doi:10.1039/d3sc01161e

data_1569208
_publ_section_title
;
 PET recycling under mild conditions <i>via</i> substituent-modulated
 intramolecular hydrolysis.
;
_journal_issue                   24
_journal_name_full               'Chemical science'
_journal_page_first              6558
_journal_page_last               6563
_journal_paper_doi               10.1039/d3sc01161e
_journal_volume                  14
_journal_year                    2023
_chemical_formula_moiety         'C24 H28 N8 O14 Zn2'
_chemical_formula_sum            'C24 H28 N8 O14 Zn2'
_chemical_formula_weight         783.28
_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
_atom_sites_solution_primary     dual
_audit_creation_date             2022-06-20
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2022-09-06 deposited with the CCDC.	2023-05-25 downloaded from the CCDC.
;
_cell_angle_alpha                98.6050(10)
_cell_angle_beta                 97.1330(10)
_cell_angle_gamma                98.8420(10)
_cell_formula_units_Z            1
_cell_length_a                   7.97610(10)
_cell_length_b                   8.79990(10)
_cell_length_c                   10.5943(2)
_cell_measurement_reflns_used    7039
_cell_measurement_temperature    173.00(10)
_cell_measurement_theta_max      66.2620
_cell_measurement_theta_min      9.1640
_cell_volume                     718.204(19)
_computing_cell_refinement       'CrysAlisPro 1.171.40.78a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.78a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.78a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      173.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.931
_diffrn_measured_fraction_theta_max 0.931
_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     78.00 127.00   0.50    0.50    --   90.00  15.00-101.00   98
  2  \w     11.00  37.00   0.50    0.50    --   90.00  15.00-101.00   52
  3  \w    -46.00 129.00   0.50    0.50    --   43.60  55.00   0.00  350
  4  \w     86.00 126.00   0.50    0.50    --   43.60  15.00-101.00   80
  5  \w    -46.00  -1.00   0.50    0.50    --   43.60  18.00   0.00   90
  6  \w     38.00  73.00   0.50    0.50    --   43.60  15.00-101.00   70
  7  \w     56.00 130.00   0.50    0.50    --   43.60  18.00   0.00  148
  8  \w    -46.00 -19.00   0.50    0.50    --   43.60  55.00 -30.00   54
  9  \w    126.00 156.00   0.50    0.50    --   90.00  46.00   0.00   60
 10  \w     53.00  82.00   0.50    0.50    --   90.00  46.00   0.00   58
 11  \w     83.00 179.00   0.50    0.50    --   90.00  46.00  90.00  192
 12  \w      1.00  54.00   0.50    0.50    --   90.00  28.00  90.00  106
 13  \w     58.00 128.00   0.50    0.50    --   90.00  28.00  90.00  140
 14  \w    133.00 177.00   0.50    0.50    --   90.00  28.00  90.00   88
 15  \w     21.00  47.00   0.50    0.50    --   90.00  46.00-150.00   52
 16  \w     78.00 150.00   0.50    0.50    --   90.00  46.00-150.00  144
 17  \w     45.00 167.00   0.50    0.50    --   90.00  46.00  30.00  244
 18  \w    121.00 171.00   0.50    0.50    --   90.00  46.00 -90.00  100
 19  \w     93.00 118.00   0.50    0.50    --   90.00  46.00 150.00   50
 20  \w     64.00  90.00   0.50    0.50    --   90.00  46.00 150.00   52
 21  \w     97.00 176.00   0.50    0.50    --   90.00  46.00-180.00  158
 22  \w     39.00  64.00   0.50    0.50    --   90.00  46.00-120.00   50
 23  \w     93.00 177.00   0.50    0.50    --   90.00  46.00-120.00  168
 24  \w    143.00 172.00   0.50    0.50    --   90.00  46.00 -60.00   58
 25  \w    139.00 164.00   0.50    0.50    --   90.00  46.00 120.00   50
 26  \w      1.00  64.00   0.50    0.50    --   90.00  18.00  30.00  126
 27  \w     84.00 109.00   0.50    0.50    --   90.00  18.00  30.00   50
 28  \w      7.00  33.00   0.50    0.50    --   90.00   9.00-180.00   52
 29  \w    139.00 171.00   0.50    0.50    --   90.00   9.00-180.00   64
 30  \w    115.00 177.00   0.50    0.50    --   90.00  18.00-120.00  124
 31  \w    107.00 179.00   0.50    0.50    --   90.00  37.00 -30.00  144
 32  \w    131.00 156.00   0.50    0.50    --   90.00  46.00 -30.00   50
 33  \w    100.00 128.00   0.50    0.50    --   90.00  46.00 -60.00   56
 34  \w     51.00  77.00   0.50    0.50    --   90.00  46.00-180.00   52
 35  \w     28.00  53.00   0.50    0.50    --   90.00  46.00 -90.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC11 (RINC): quarter-chi single'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0948738000
_diffrn_orient_matrix_UB_12      -0.1296733000
_diffrn_orient_matrix_UB_13      0.0388984000
_diffrn_orient_matrix_UB_21      0.1728512000
_diffrn_orient_matrix_UB_22      0.1010845000
_diffrn_orient_matrix_UB_23      -0.0079475000
_diffrn_orient_matrix_UB_31      0.0147464000
_diffrn_orient_matrix_UB_32      0.0728960000
_diffrn_orient_matrix_UB_33      0.1433719000
_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  0.0225
_diffrn_reflns_av_unetI/netI     0.0149
_diffrn_reflns_Laue_measured_fraction_full 0.931
_diffrn_reflns_Laue_measured_fraction_max 0.931
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            8217
_diffrn_reflns_point_group_measured_fraction_full 0.931
_diffrn_reflns_point_group_measured_fraction_max 0.931
_diffrn_reflns_theta_full        66.481
_diffrn_reflns_theta_max         66.481
_diffrn_reflns_theta_min         8.563
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.840
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82705
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.78a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.811
_exptl_crystal_description       plate
_exptl_crystal_F_000             400
_refine_diff_density_max         0.352
_refine_diff_density_min         -0.351
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     219
_refine_ls_number_reflns         2365
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0225
_refine_ls_R_factor_gt           0.0218
_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^)+(0.0223P)^2^+0.6295P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0547
_refine_ls_wR_factor_ref         0.0552
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2338
_reflns_number_total             2365
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3sc01161e2.cif
_cod_data_source_block           zn2-no2
_cod_depositor_comments
'Adding full bibliography for 1569205--1569212.cif.'
_cod_original_cell_volume        718.204(18)
_cod_database_code               1569208
_shelx_shelxl_version_number     2018/1
_chemical_oxdiff_formula         'C H O N Zn'
_reflns_odcompleteness_completeness 92.51
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Secondary CH2 refined with riding coordinates:
 C00J(H00a,H00b), C00M(H00c,H00d), C00N(H00e,H00g)
2.b Aromatic/amide H refined with riding coordinates:
 C00F(H00F), C00H(H00H), C00K(H00K), C00L(H00L)
2.c Idealised Me refined as rotating group:
 C00O(H00i,H00j,H00m)
2.d Idealised tetrahedral OH refined as rotating group:
 O004(H004)
;
_shelx_res_checksum              5173
_shelx_hkl_checksum              83006
_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 1.393
_oxdiff_exptl_absorpt_empirical_full_min 0.711