Homoleptic titanium and zirconium complexes exhibiting unusual Oiminol‒metal coordination: application in stereoselective ring-opening polymerization of lactide
Roymuhury, Sagnik K.; Mandal, Mrinmay; Chakraborty, Debashis; Ramkumar, Venkatachalam; Polymer Chemistry 12 (2021) 3953–3967; doi:10.1039/D1PY00237F

data_1563537
_publ_section_title
;
 Homoleptic titanium and zirconium complexes exhibiting unusual
 Oiminol--metal coordination: application in stereoselective ring-opening
 polymerization of lactide
;
_journal_issue                   27
_journal_name_full               'Polymer Chemistry'
_journal_page_first              3953
_journal_page_last               3967
_journal_paper_doi               10.1039/D1PY00237F
_journal_volume                  12
_journal_year                    2021
_chemical_formula_moiety         'C34 H36 N4 O4 S2 Ti'
_chemical_formula_sum            'C34 H36 N4 O4 S2 Ti'
_chemical_formula_weight         676.69
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-07-18 deposited with the CCDC.	2021-06-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.148(12)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.081(4)
_cell_length_b                   23.840(8)
_cell_length_c                   15.426(5)
_cell_measurement_reflns_used    7301
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      21.08
_cell_measurement_theta_min      2.17
_cell_volume                     4720(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.894
_diffrn_measured_fraction_theta_max 0.894
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0395
_diffrn_reflns_av_unetI/netI     0.0443
_diffrn_reflns_Laue_measured_fraction_full 0.894
_diffrn_reflns_Laue_measured_fraction_max 0.894
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            13883
_diffrn_reflns_point_group_measured_fraction_full 0.894
_diffrn_reflns_point_group_measured_fraction_max 0.894
_diffrn_reflns_theta_full        21.139
_diffrn_reflns_theta_max         21.139
_diffrn_reflns_theta_min         1.594
_exptl_absorpt_coefficient_mu    0.301
_exptl_absorpt_correction_T_max  0.953
_exptl_absorpt_correction_T_min  0.929
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/5(Bruker AXS.Inc)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    0.952
_exptl_crystal_description       Block
_exptl_crystal_F_000             1416
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.160
_platon_squeeze_details
;
;
_refine_diff_density_max         0.269
_refine_diff_density_min         -0.282
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     424
_refine_ls_number_reflns         4625
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.111
_refine_ls_R_factor_all          0.0769
_refine_ls_R_factor_gt           0.0585
_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^)+(0.0843P)^2^+2.5851P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1552
_refine_ls_wR_factor_ref         0.1676
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3395
_reflns_number_total             4625
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1py00237f2.cif
_cod_data_source_block           Complex_2
_cod_depositor_comments
'Adding full bibliography for 1563535--1563538.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1563537
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.929
_shelx_estimated_absorpt_t_max   0.953
_shelx_res_checksum              10285