Homoleptic phenoxy-imine pyridine zinc complexes: efficient catalysts for solvent free synthesis and chemical degradation of polyesters
D'Aniello, Sara; Laviéville, Sidonie; Santulli, Federica; Simon, Malaury; Sellitto, Michele; Tedesco, Consiglia; Thomas, Christophe M.; Mazzeo, Mina; Catalysis Science & Technology 12 (2022) 6142–6154; doi:10.1039/D2CY01092E

data_1567537
_publ_section_title
;
 Homoleptic phenoxy-imine pyridine zinc complexes: efficient catalysts for
 solvent free synthesis and chemical degradation of polyesters
;
_journal_issue                   20
_journal_name_full               'Catalysis Science &amp; Technology'
_journal_page_first              6142
_journal_page_last               6154
_journal_paper_doi               10.1039/D2CY01092E
_journal_volume                  12
_journal_year                    2022
_chemical_formula_moiety         'C30 H30 N4 O4 Zn'
_chemical_formula_sum            'C30 H30 N4 O4 Zn'
_chemical_formula_weight         575.95
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2022-05-09
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2022-05-10 deposited with the CCDC.	2022-08-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 123.70(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   27.956(7)
_cell_length_b                   5.9880(14)
_cell_length_c                   19.792(10)
_cell_measurement_reflns_used    6400
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      63.75
_cell_measurement_theta_min      5.74
_cell_volume                     2756.4(19)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/6 (Sheldrick, 2015)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0439
_diffrn_reflns_av_unetI/netI     0.0426
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            8745
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        63.891
_diffrn_reflns_theta_max         63.891
_diffrn_reflns_theta_min         6.437
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.584
_exptl_absorpt_correction_T_max  0.7524
_exptl_absorpt_correction_T_min  0.4195
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1637 before and 0.0628 after correction.
The Ratio of minimum to maximum transmission is 0.5575.
The \l/2 correction factor is Not present.
;
_exptl_crystal_density_diffrn    1.388
_exptl_crystal_description       needle
_exptl_crystal_F_000             1200
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: benzene, pentane'
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.235
_refine_diff_density_min         -0.191
_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     178
_refine_ls_number_reflns         2235
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0386
_refine_ls_R_factor_gt           0.0360
_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^)+(0.0556P)^2^+1.3322P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0983
_refine_ls_wR_factor_ref         0.1004
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2067
_reflns_number_total             2235
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2cy01092e2.cif
_cod_data_source_block           sl_c4
_cod_depositor_comments
'Adding full bibliography for 1567535--1567537.cif.'
_cod_original_cell_volume        2756.5(18)
_cod_database_code               1567537
_shelx_shelxl_version_number     2016/6
_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
2.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B)
2.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C10(H10), C11(H11), C12(H12)
2.c Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C)
;
_shelx_res_checksum              70957
_olex2_submission_special_instructions 'No special instructions were received'