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_1569207
_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         'C22 H22 N6 O10 Zn2'
_chemical_formula_sum            'C22 H22 N6 O10 Zn2'
_chemical_formula_weight         661.19
_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     dual
_audit_creation_date             2022-03-12
_audit_creation_method
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_audit_update_record
;
2022-09-06 deposited with the CCDC.	2023-05-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 112.8580(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.39710(10)
_cell_length_b                   15.80160(10)
_cell_length_c                   10.07390(10)
_cell_measurement_reflns_used    6894
_cell_measurement_temperature    276(3)
_cell_measurement_theta_max      66.2600
_cell_measurement_theta_min      4.7100
_cell_volume                     1231.71(2)
_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      air
_diffrn_ambient_temperature      276(3)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.942
_diffrn_measured_fraction_theta_max 0.942
_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     53.00 133.00   0.50    0.50    --   43.60  55.00   0.00  160
  2  \w    107.00 133.00   0.50    0.50    --   43.60  55.00  90.00   52
  3  \w     44.00 121.00   0.50    0.50    --   43.60  18.00 -90.00  154
  4  \w    -46.00 -14.00   0.50    0.50    --   43.60  55.00   0.00   64
  5  \w     96.00 177.00   0.50    0.50    --   90.00  46.00 -60.00  162
  6  \w     89.00 115.00   0.50    0.50    --   90.00  46.00 -30.00   52
  7  \w    114.00 177.00   0.50    0.50    --   90.00  46.00  60.00  126
  8  \w    127.00 158.00   0.50    0.50    --   90.00  46.00  30.00   62
  9  \w     81.00 107.00   0.50    0.50    --   90.00  46.00  60.00   52
 10  \w      1.00  32.00   0.50    0.50    --   90.00  18.00  30.00   62
 11  \w     92.00 117.00   0.50    0.50    --   90.00  46.00  30.00   50
 12  \w     83.00 109.00   0.50    0.50    --   90.00  37.00  30.00   52
 13  \w      1.00 106.00   0.50    0.50    --   90.00  37.00 -60.00  210
 14  \w    125.00 175.00   0.50    0.50    --   90.00  28.00  30.00  100
 15  \w    146.00 172.00   0.50    0.50    --   90.00  46.00 -30.00   52
 16  \w    119.00 154.00   0.50    0.50    --   90.00  46.00   0.00   70
 17  \w     50.00  85.00   0.50    0.50    --   90.00   9.00   0.00   70
 18  \w      2.00  72.00   0.50    0.50    --   90.00   9.00  30.00  140
 19  \w     86.00 178.00   0.50    0.50    --   90.00  28.00-150.00  184
 20  \w     39.00  65.00   0.50    0.50    --   90.00  46.00 120.00   52
 21  \w     84.00 158.00   0.50    0.50    --   90.00  46.00 120.00  148
 22  \w      6.00  36.00   0.50    0.50    --   90.00  46.00   0.00   60
;
_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      0.1369317000
_diffrn_orient_matrix_UB_12      -0.0019442000
_diffrn_orient_matrix_UB_13      0.1553837000
_diffrn_orient_matrix_UB_21      -0.0144037000
_diffrn_orient_matrix_UB_22      -0.0971673000
_diffrn_orient_matrix_UB_23      0.0016193000
_diffrn_orient_matrix_UB_31      0.1438653000
_diffrn_orient_matrix_UB_32      -0.0078233000
_diffrn_orient_matrix_UB_33      -0.0583160000
_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  0.0108
_diffrn_reflns_av_unetI/netI     0.0089
_diffrn_reflns_Laue_measured_fraction_full 0.942
_diffrn_reflns_Laue_measured_fraction_max 0.942
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            8384
_diffrn_reflns_point_group_measured_fraction_full 0.942
_diffrn_reflns_point_group_measured_fraction_max 0.942
_diffrn_reflns_theta_full        66.366
_diffrn_reflns_theta_max         66.366
_diffrn_reflns_theta_min         6.369
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    3.028
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.74815
_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 dark red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.783
_exptl_crystal_description       needle
_exptl_crystal_F_000             672
_refine_diff_density_max         0.259
_refine_diff_density_min         -0.236
_refine_diff_density_rms         0.042
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     182
_refine_ls_number_reflns         2037
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0242
_refine_ls_R_factor_gt           0.0233
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0337P)^2^+0.6960P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0633
_refine_ls_wR_factor_ref         0.0635
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2001
_reflns_number_total             2037
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3sc01161e2.cif
_cod_data_source_block           oh-zn2l2new
_cod_depositor_comments
'Adding full bibliography for 1569205--1569212.cif.'
_cod_database_code               1569207
_shelx_shelxl_version_number     2018/1
_chemical_oxdiff_formula         'C H O N Zn'
_reflns_odcompleteness_completeness 92.76
_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 O(H) groups
2.a Secondary CH2 refined with riding coordinates:
 C11(H11a,H11b), C10(H10a,H10b), C9(H9a,H9b)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C7(H7), C8(H8), C6(H6)
2.c Idealised tetrahedral OH refined as rotating group:
 O1(H1)
;
_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 1.493
_oxdiff_exptl_absorpt_empirical_full_min 0.602