Rapid and Controlled Polymerization of Lactide by Structurally Characterized Ferric Alkoxides
Brendan J. O'Keefe; Susanne M. Monnier; Marc A. Hillmyer; William B. Tolman; Journal of the American Chemical Society 123 (2001) 339–340; doi:10.1021/ja003537l

data_4115416
_publ_section_title
;
 Rapid and Controlled Polymerization of Lactide by Structurally
 Characterized Ferric Alkoxides
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              339
_journal_page_last               340
_journal_paper_doi               10.1021/ja003537l
_journal_volume                  123
_journal_year                    2001
_chemical_compound_source        'Brendan OKeefe'
_chemical_formula_sum            'C26 H65 Fe5 O14'
_chemical_formula_weight         881.03
_chemical_name_common            Fe5(O)(OEt)13
_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                99.2118(15)
_cell_angle_beta                 101.2623(15)
_cell_angle_gamma                109.5066(14)
_cell_formula_units_Z            2
_cell_length_a                   11.7472(10)
_cell_length_b                   12.1672(11)
_cell_length_c                   15.8347(14)
_cell_measurement_reflns_used    4227
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.02
_cell_measurement_theta_min      1.35
_cell_volume                     2029.2(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      173(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Siemens CCD area detector'
_diffrn_measurement_method       'Exposures over 0.3\%, \w or \f 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  0.0455
_diffrn_reflns_av_sigmaI/netI    0.0702
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            13827
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.35
_exptl_absorpt_coefficient_mu    1.798
_exptl_absorpt_correction_T_max  0.6620
_exptl_absorpt_correction_T_min  0.4379
_exptl_absorpt_correction_type   'SADABS (Sheldrick, 1996)'
_exptl_absorpt_process_details   'semi-empirical from equivalents'
_exptl_crystal_colour            yellow-orange
_exptl_crystal_density_diffrn    1.442
_exptl_crystal_description       block
_exptl_crystal_F_000             926
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.521
_refine_diff_density_min         -0.608
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.949
_refine_ls_hydrogen_treatment    calc
_refine_ls_matrix_type           full
_refine_ls_number_parameters     406
_refine_ls_number_reflns         7047
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.949
_refine_ls_R_factor_all          0.0907
_refine_ls_R_factor_gt           0.0456
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0651P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1048
_refine_ls_wR_factor_ref         0.1227
_reflns_number_gt                4432
_reflns_number_total             7047
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja003537l_1.cif
_cod_data_source_block           00184m
_cod_database_code               4115416