Immortal Ring-Opening Polymerization of Lactides with Super High Monomer to Catalyst Ratios Initiated by Zirconium and Titanium Complexes Containing Multidentate Amino-bis(phenolate) Ligands
Wang, Baolong; Zhao, Huanqin; Wang, Liying; Sun, Junmin; Zhang, Yongfeng; Cao, Zhenzhu; New J. Chem. 41 (2017) 5669–5677; doi:10.1039/C7NJ00483D

data_7056191
_publ_section_title
;
 Immortal Ring-Opening Polymerization of Lactides with Super High Monomer
 to Catalyst Ratios Initiated by Zirconium and Titanium Complexes
 Containing Multidentate Amino-bis(phenolate) Ligands
;
_journal_issue                   13
_journal_name_full               'New J. Chem.'
_journal_page_first              5669
_journal_page_last               5677
_journal_paper_doi               10.1039/C7NJ00483D
_journal_volume                  41
_journal_year                    2017
_chemical_formula_moiety         'C74 H122 N4 O10 Ti2'
_chemical_formula_sum            'C74 H122 N4 O10 Ti2'
_chemical_formula_weight         1323.55
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_block_doi                 10.5517/ccdc.csd.cc1mpz6h
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-05-08 deposited with the CCDC.
2017-05-18 downloaded from the CCDC.
;
_cell_angle_alpha                96.117(3)
_cell_angle_beta                 103.136(3)
_cell_angle_gamma                91.355(3)
_cell_formula_units_Z            2
_cell_length_a                   13.4552(12)
_cell_length_b                   13.5618(12)
_cell_length_c                   25.287(2)
_cell_measurement_reflns_used    9732
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.11
_cell_measurement_theta_min      3.03
_cell_volume                     4462.5(7)
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_collection       'Bruker FRAMBO'
_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, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0858
_diffrn_reflns_av_unetI/netI     0.0427
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            12688
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        23.235
_diffrn_reflns_theta_max         23.235
_diffrn_reflns_theta_min         2.805
_exptl_absorpt_coefficient_mu    0.226
_exptl_absorpt_correction_T_max  0.9777
_exptl_absorpt_correction_T_min  0.9561
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.985
_exptl_crystal_description       prism
_exptl_crystal_F_000             1436
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_platon_squeeze_details
;
;
_refine_diff_density_max         0.489
_refine_diff_density_min         -0.395
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     830
_refine_ls_number_reflns         12688
_refine_ls_number_restraints     11
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0809
_refine_ls_R_factor_gt           0.0588
_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^)+(0.0854P)^2^+3.3709P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1470
_refine_ls_wR_factor_ref         0.1580
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9810
_reflns_number_total             12688
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7nj00483d2.cif
_cod_data_source_block           complex3
_cod_database_code               7056191
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.956
_shelx_estimated_absorpt_t_max   0.978
_shelx_res_checksum              35283