Redox Control of Group 4 Metal Ring-Opening Polymerization Activity toward l-Lactide and ε-Caprolactone.
Wang, Xinke; Thevenon, Arnaud; Brosmer, Jonathan L.; Yu, Insun; Khan, Saeed I.; Mehrkhodavandi, Parisa; Diaconescu, Paula L.; Journal of the American Chemical Society 136 (2014) 11264–11267; doi:10.1021/ja505883u

data_4122357
_publ_section_title
;
 Redox Control of Group 4 Metal Ring-Opening Polymerization Activity
 toward l-Lactide and \e-Caprolactone.
;
_journal_issue                   32
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              11264
_journal_page_last               11267
_journal_paper_doi               10.1021/ja505883u
_journal_volume                  136
_journal_year                    2014
_chemical_formula_sum            'C88 H124 Fe2 O8 S4 Ti2'
_chemical_formula_weight         1645.61
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.282(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.444(4)
_cell_length_b                   16.057(4)
_cell_length_c                   29.515(7)
_cell_measurement_temperature    100(2)
_cell_volume                     8601(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.952
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0369
_diffrn_reflns_av_sigmaI/netI    0.0323
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            120291
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         30.76
_diffrn_reflns_theta_min         3.54
_exptl_absorpt_coefficient_mu    0.659
_exptl_absorpt_correction_T_max  0.8562
_exptl_absorpt_correction_T_min  0.7421
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Bruker AXS area detector scaling and absorption correction'
_exptl_crystal_density_diffrn    1.271
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3504
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.17
_refine_diff_density_max         1.433
_refine_diff_density_min         -1.716
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1060
_refine_ls_number_reflns         25580
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0524
_refine_ls_R_factor_gt           0.0358
_refine_ls_shift/su_max          0.033
_refine_ls_shift/su_mean         0.014
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0402P)^2^+5.0907P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0859
_refine_ls_wR_factor_ref         0.0945
_reflns_number_gt                19880
_reflns_number_total             25580
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja505883u_si_002.cif
_cod_data_source_block           pld1318sm
_cod_depositor_comments
'Adding full bibliography for 4122357--4122360.cif.'
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               4122357