Living 3,4-Polymerization of Isoprene by Cationic Rare Earth Metal Alkyl Complexes Bearing Iminoamido Ligands
Du, Gaixia; Wei, Yanling; Ai, Lin; Chen, Yuanyuan; Xu, Qi; Liu, Xiao; Zhang, Shaowen; Hou, Zhaomin; Li, Xiaofang; Organometallics 30 (2011) 160–; doi:10.1021/om100971d

data_4063834
_publ_section_title
;
 Living 3,4-Polymerization of Isoprene by Cationic Rare Earth Metal Alkyl
 Complexes Bearing Iminoamido Ligands
;
_journal_issue                   1
_journal_name_full               Organometallics
_journal_page_first              160
_journal_paper_doi               10.1021/om100971d
_journal_volume                  30
_journal_year                    2011
_chemical_formula_sum            'C34 H61 N2 O Sc Si3'
_chemical_formula_weight         643.08
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 99.5680(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   40.728(2)
_cell_length_b                   11.1312(6)
_cell_length_c                   17.6302(10)
_cell_measurement_temperature    296(2)
_cell_volume                     7881.5(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0274
_diffrn_reflns_av_sigmaI/netI    0.0286
_diffrn_reflns_limit_h_max       48
_diffrn_reflns_limit_h_min       -46
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            22162
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.90
_exptl_absorpt_coefficient_mu    0.304
_exptl_absorpt_correction_T_max  0.8831
_exptl_absorpt_correction_T_min  0.8680
_exptl_crystal_density_diffrn    1.084
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2800
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.46
_exptl_crystal_size_min          0.42
_refine_diff_density_max         0.633
_refine_diff_density_min         -0.409
_refine_diff_density_rms         0.043
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         6947
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0539
_refine_ls_R_factor_gt           0.0404
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0460P)^2^+10.8390P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0980
_refine_ls_wR_factor_ref         0.1075
_reflns_number_gt                5601
_reflns_number_total             6947
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om100971d_si_003.cif
_cod_data_source_block           complex_4
_cod_original_cell_volume        7881.5(8)
_cod_database_code               4063834