Reversible On/Off Switching of Lactide Cyclopolymerization with a Redox-Active Formazanate Ligand
de Vries, Folkert; Otten, Edwin; ACS Catalysis 12 (2022) 4125–4130; doi:10.1021/acscatal.1c05689

data_4519393
_publ_section_title
;
 Reversible On/Off Switching of Lactide Cyclopolymerization with a
 Redox-Active Formazanate Ligand
;
_journal_issue                   7
_journal_name_full               'ACS Catalysis'
_journal_page_first              4125
_journal_page_last               4130
_journal_paper_doi               10.1021/acscatal.1c05689
_journal_volume                  12
_journal_year                    2022
_chemical_formula_sum            'C59 H52 N8 O2 Zn2'
_chemical_formula_weight         1035.82
_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_method           SHELXL-2018/1
_cell_angle_alpha                80.7300(10)
_cell_angle_beta                 73.2480(10)
_cell_angle_gamma                67.2520(10)
_cell_formula_units_Z            1
_cell_length_a                   9.1508(3)
_cell_length_b                   10.8692(4)
_cell_length_c                   14.2352(5)
_cell_measurement_reflns_used    9902
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      72.57
_cell_measurement_theta_min      5.34
_cell_volume                     1248.34(8)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.994
_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  0.0320
_diffrn_reflns_av_unetI/netI     0.0202
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            31685
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.562
_diffrn_reflns_theta_min         3.247
_exptl_absorpt_coefficient_mu    1.595
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_correction_T_min  0.5011
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'dark blue'
_exptl_crystal_density_diffrn    1.378
_exptl_crystal_description       block
_exptl_crystal_F_000             538
_exptl_crystal_size_max          0.423
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.060
_refine_diff_density_max         0.288
_refine_diff_density_min         -0.656
_refine_diff_density_rms         0.043
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     342
_refine_ls_number_reflns         4939
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0283
_refine_ls_R_factor_gt           0.0270
_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^)+(0.0243P)^2^+0.7544P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0672
_refine_ls_wR_factor_ref         0.0681
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4715
_reflns_number_total             4939
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cs1c05689_si_003.cif
_cod_data_source_block           cu_molan663_0m_a
_cod_database_code               4519393
_shelx_shelxl_version_number     2018/1
_shelx_res_checksum              14985
_shelx_hkl_checksum              40892