Half-Sandwich Scandium Bis(amide) Complexes as Efficient Catalyst Precursors for Syndiospecific Polymerization of Styrene
Luo, Yunjie; Feng, Xiaoying; Wang, Yibin; Fan, Shimin; Chen, Jue; Lei, Yinlin; Liang, Hongze; Organometallics 30 (2011) 3270–; doi:10.1021/om101047h

data_4063936
_publ_section_title
;
 Half-Sandwich Scandium Bis(amide) Complexes as Efficient Catalyst
 Precursors for Syndiospecific Polymerization of Styrene
;
_journal_issue                   12
_journal_name_full               Organometallics
_journal_page_first              3270
_journal_paper_doi               10.1021/om101047h
_journal_volume                  30
_journal_year                    2011
_chemical_formula_sum            'C22 H51 N2 Sc Si4'
_chemical_formula_weight         500.97
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.264(2)
_cell_length_b                   18.909(4)
_cell_length_c                   13.251(2)
_cell_measurement_temperature    293(2)
_cell_volume                     3072.9(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0527
_diffrn_reflns_av_sigmaI/netI    0.0330
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            24972
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         3.07
_exptl_absorpt_coefficient_mu    0.407
_exptl_crystal_density_diffrn    1.083
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1096
_refine_diff_density_max         0.886
_refine_diff_density_min         -0.829
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.240
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     166
_refine_ls_number_reflns         2899
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.344
_refine_ls_R_factor_all          0.1410
_refine_ls_R_factor_gt           0.1303
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1577P)^2^+7.9711P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3439
_refine_ls_wR_factor_ref         0.3525
_reflns_number_gt                2632
_reflns_number_total             2899
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om101047h_si_003.cif
_cod_data_source_block           shelxl
_cod_original_cell_volume        3072.7(10)
_cod_database_code               4063936