Redox Control of a Ring-Opening Polymerization Catalyst
Erin M. Broderick; Neng Guo; Carola S. Vogel; Cuiling Xu; Jörg Sutter; Jeffrey T. Miller; Karsten Meyer; Parisa Mehrkhodavandi; Paula L. Diaconescu; Journal of the American Chemical Society 133 (2011) 9278–9281; doi:10.1021/ja2036089

data_4106312
_publ_section_title
;
 Redox Control of a Ring-Opening Polymerization Catalyst
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9278
_journal_page_last               9281
_journal_paper_doi               10.1021/ja2036089
_journal_volume                  133
_journal_year                    2011
_chemical_formula_moiety         'C58 H61 Fe N2 O3 P2 Y, C32 H12 B F24'
_chemical_formula_sum            'C90 H73 B F24 Fe N2 O3 P2 Y'
_chemical_formula_weight         1904.01
_chemical_name_systematic
; 
 ? 
;
_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                83.971(2)
_cell_angle_beta                 86.904(2)
_cell_angle_gamma                88.474(2)
_cell_formula_units_Z            2
_cell_length_a                   13.700(3)
_cell_length_b                   13.994(3)
_cell_length_c                   25.058(5)
_cell_measurement_reflns_used    9923
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.00
_cell_measurement_theta_min      3.86
_cell_volume                     4769.5(17)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.963
_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  0.0279
_diffrn_reflns_av_sigmaI/netI    0.0573
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            45513
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         29.15
_diffrn_reflns_theta_min         3.76
_exptl_absorpt_coefficient_mu    0.884
_exptl_absorpt_correction_T_max  0.9247
_exptl_absorpt_correction_T_min  0.7900
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Twinabs (Bruker)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.326
_exptl_crystal_description       block
_exptl_crystal_F_000             1934
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.09
_platon_squeeze_details
;
;
_refine_diff_density_max         0.918
_refine_diff_density_min         -0.882
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1129
_refine_ls_number_reflns         24771
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0836
_refine_ls_R_factor_gt           0.0553
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0941P)^2^+0.8140P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1553
_refine_ls_wR_factor_ref         0.1684
_reflns_number_gt                17409
_reflns_number_total             24771
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja2036089_si_003.cif
_cod_data_source_block           '[1-Y(OtBu)][BArF]'
_cod_original_cell_volume        4769.6(16)
_cod_database_code               4106312