Redox control of a polymerization catalyst by changing the oxidation state of the metal center
Erin M. Broderick; Neng Guo; Tianpin Wu; Carola S. Vogel; Cuiling Xu; Jorg Sutter; Jeffrey T. Miller; Karsten Meyer; Thibault Cantat; Paula L. Diaconescu; Chem.Commun. 47 (2011) 9897–; doi:10.1039/c1cc13117f

data_7106795
_publ_section_title
;
 Redox control of a polymerization catalyst by changing the oxidation
 state of the metal center
;
_journal_coden_Cambridge         182
_journal_name_full               Chem.Commun.
_journal_page_first              9897
_journal_paper_doi               10.1039/c1cc13117f
_journal_volume                  47
_journal_year                    2011
_chemical_formula_moiety         'C72 H110 Ce2 N4 O6, C5 H12, C4 H10'
_chemical_formula_sum            'C81 H132 Ce2 N4 O7'
_chemical_formula_weight         1554.15
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 102.508(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   14.471(3)
_cell_length_b                   16.704(3)
_cell_length_c                   17.748(4)
_cell_measurement_reflns_used    9908
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.52
_cell_measurement_theta_min      3.85
_cell_volume                     4188.3(15)
_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 0.995
_diffrn_measured_fraction_theta_max 0.934
_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  0.0229
_diffrn_reflns_av_sigmaI/netI    0.0500
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            41545
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         30.84
_diffrn_reflns_theta_min         3.73
_exptl_absorpt_coefficient_mu    1.123
_exptl_absorpt_correction_T_max  0.9357
_exptl_absorpt_correction_T_min  0.7589
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Twinabs (Bruker)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.232
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1636
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.770
_refine_diff_density_min         -0.549
_refine_diff_density_rms         0.071
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.013(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.995
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     856
_refine_ls_number_reflns         23106
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.996
_refine_ls_R_factor_all          0.0305
_refine_ls_R_factor_gt           0.0265
_refine_ls_shift/su_max          0.028
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0191P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0550
_refine_ls_wR_factor_ref         0.0569
_reflns_number_gt                21599
_reflns_number_total             23106
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1cc13117f.txt
_cod_data_source_block           '[2-Ce(OtBu)]2'
_cod_original_cell_volume        4188.4(14)
_cod_original_sg_symbol_H-M      P21
_cod_database_code               7106795