Mechanistic Comparison of Cyclic Ester Polymerizations by Novel Iron(III)-Alkoxide Complexes: Single vs Multiple Site Catalysis
Brendan J. O'Keefe; Laurie E. Breyfogle; Marc A. Hillmyer; William B. Tolman; Journal of the American Chemical Society 124 (2002) 4384–4393; doi:10.1021/ja012689t

data_4114748
_publ_section_title
;
 Mechanistic Comparison of Cyclic Ester Polymerizations by Novel
 Iron(III)-Alkoxide Complexes: Single vs Multiple Site Catalysis
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              4384
_journal_page_last               4393
_journal_paper_doi               10.1021/ja012689t
_journal_volume                  124
_journal_year                    2002
_chemical_compound_source        'Laurie Breyfogle'
_chemical_formula_moiety         'C39 H57 Fe N4 O Si4'
_chemical_formula_sum            'C39 H57 Fe N4 O Si4'
_chemical_formula_weight         766.10
_chemical_name_common            01121
_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                 103.074(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.200(3)
_cell_length_b                   10.9732(15)
_cell_length_c                   21.207(3)
_cell_measurement_reflns_used    3558
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.04
_cell_measurement_theta_min      1.29
_cell_volume                     4352.2(11)
_computing_cell_refinement       'SAINT, Bruker'
_computing_data_collection       'SMART, Bruker'
_computing_data_reduction        'SAINT, Bruker'
_computing_molecular_graphics    'SHELXTL, Bruker'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Siemens SMART Platform CCD'
_diffrn_measurement_method       'area detector, omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0260
_diffrn_reflns_av_sigmaI/netI    0.0176
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            42909
_diffrn_reflns_theta_full        25.04
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_min         1.29
_exptl_absorpt_coefficient_mu    0.489
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.901774
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, R. Blessing, 1995'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.169
_exptl_crystal_description       'triangular block'
_exptl_crystal_F_000             1636
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.4
_refine_diff_density_max         0.267
_refine_diff_density_min         -0.198
_refine_diff_density_rms         0.039
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     442
_refine_ls_number_reflns         7691
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0384
_refine_ls_R_factor_gt           0.0291
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0440P)^2^+1.2291P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0767
_refine_ls_wR_factor_ref         0.0802
_reflns_number_gt                6415
_reflns_number_total             7691
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja012689t_2.cif
_cod_data_source_block           01121m
_cod_original_cell_volume        4352.1(10)
_cod_database_code               4114748