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_4114749
_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        'Brendan OKeefe'
_chemical_formula_sum            'C46 H41 Fe O3'
_chemical_formula_weight         697.64
_chemical_name_common            00201
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                72.6420(10)
_cell_angle_beta                 78.123(2)
_cell_angle_gamma                73.1550(10)
_cell_formula_units_Z            2
_cell_length_a                   10.8678(10)
_cell_length_b                   13.5829(12)
_cell_length_c                   13.7118(12)
_cell_measurement_reflns_used    7647
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      2.31
_cell_volume                     1833.2(3)
_computing_cell_refinement       'SAINT (Bruker)'
_computing_data_collection       'SMART (Bruker)'
_computing_data_reduction        'SAINT (Bruker)'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Siemens CCD area detector'
_diffrn_measurement_method       'Exposures over 0.3\%, \w scans'
_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  0.0241
_diffrn_reflns_av_sigmaI/netI    0.0289
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            13275
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.57
_exptl_absorpt_coefficient_mu    0.452
_exptl_absorpt_correction_T_max  0.9734
_exptl_absorpt_correction_T_min  0.8056
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.264
_exptl_crystal_description       plate
_exptl_crystal_F_000             734
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.836
_refine_diff_density_min         -0.392
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     470
_refine_ls_number_reflns         6398
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0613
_refine_ls_R_factor_gt           0.0521
_refine_ls_shift/su_max          2.156
_refine_ls_shift/su_mean         0.051
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0709P)^2^+1.8928P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1329
_refine_ls_wR_factor_ref         0.1392
_reflns_number_gt                5496
_reflns_number_total             6398
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja012689t_3.cif
_cod_data_source_block           00201
_cod_database_code               4114749