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_4063935
_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_moiety         'C18 H43 N2 Sc Si4'
_chemical_formula_sum            'C18 H43 N2 Sc Si4'
_chemical_formula_weight         444.86
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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                73.879(11)
_cell_angle_beta                 71.568(10)
_cell_angle_gamma                69.711(11)
_cell_formula_units_Z            2
_cell_length_a                   9.4039(6)
_cell_length_b                   11.5196(8)
_cell_length_c                   14.5409(12)
_cell_measurement_reflns_used    6158
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     1376.5(2)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_detector_area_resol_mean 14.63
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0269
_diffrn_reflns_av_sigmaI/netI    0.0403
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            11013
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         3.01
_exptl_absorpt_coefficient_mu    0.447
_exptl_absorpt_correction_T_max  0.838
_exptl_absorpt_correction_T_min  0.487
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.073
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             484
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.80
_exptl_crystal_size_min          0.50
_refine_diff_density_max         0.567
_refine_diff_density_min         -0.649
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     237
_refine_ls_number_reflns         5080
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.106
_refine_ls_R_factor_all          0.0727
_refine_ls_R_factor_gt           0.0620
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1129P)^2^+0.3358P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1799
_refine_ls_wR_factor_ref         0.1879
_reflns_number_gt                4102
_reflns_number_total             5080
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om101047h_si_003.cif
_cod_data_source_block           shelxl
_cod_original_cell_volume        1376.46(17)
_cod_database_code               4063935