Redox-switchable ring-opening polymerization by tridentate ONN-type titanium and zirconium catalysts
Doerr, Alicia M.; Burroughs, Justin M.; Legaux, Nicholas M.; Long, Brian K.; Catalysis Science & Technology 10 (2020) 6501–6510; doi:10.1039/D0CY00642D

data_1558273
_publ_section_title
;
 Redox-switchable ring-opening polymerization by tridentate ONN-type
 titanium and zirconium catalysts
;
_journal_issue                   19
_journal_name_full               'Catalysis Science &amp; Technology'
_journal_page_first              6501
_journal_page_last               6510
_journal_paper_doi               10.1039/D0CY00642D
_journal_volume                  10
_journal_year                    2020
_chemical_formula_moiety         'C28 H52 N2 O4 Ti, 0.5(C5 H12)'
_chemical_formula_sum            'C30.5 H58 N2 O4 Ti'
_chemical_formula_weight         564.67
_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     intrinsic
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-03-30 deposited with the CCDC.	2020-06-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.427(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   26.1034(16)
_cell_length_b                   13.6068(8)
_cell_length_c                   18.7389(11)
_cell_measurement_reflns_used    9856
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.5245
_cell_measurement_theta_min      2.6855
_cell_volume                     6655.6(7)
_computing_cell_refinement       'SAINT (Bruker, 2014)'
_computing_data_collection       'Apex3 (Bruker, 2017)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.42
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0544
_diffrn_reflns_av_unetI/netI     0.0303
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            202143
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.541
_diffrn_reflns_theta_min         2.162
_diffrn_source                   'microfocus sealed tube'
_exptl_absorpt_coefficient_mu    0.290
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6686
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2014)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.126
_exptl_crystal_description       plate
_exptl_crystal_F_000             2468
_refine_diff_density_max         1.778
_refine_diff_density_min         -1.153
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.185
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     706
_refine_ls_number_reflns         22206
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.186
_refine_ls_R_factor_all          0.0744
_refine_ls_R_factor_gt           0.0656
_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^)+(0.0267P)^2^+11.5186P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1482
_refine_ls_wR_factor_ref         0.1522
_reflns_Friedel_coverage         0.000
_reflns_number_gt                19440
_reflns_number_total             22206
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0cy00642d2.cif
_cod_data_source_block           14_a
_cod_depositor_comments
;
Adding full bibliography for 1558270--1558273.cif.

2022-06-21
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C17.43 H32.86 N1.14 O2.29 Ti0.57'
_cod_original_formula_weight         322.39
_cod_original_formula_moiety         '2(C28 H52 N2 O4 Ti), C4 H8, C H3'
_cod_original_formula_units_Z            14
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1558273
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              50718