Cationic scandium aminobenzyl complexes. Synthesis, structure and unprecedented catalysis of copolymerization of 1-hexene and dicyclopentadiene.
Li, Xiaofang; Nishiura, Masayoshi; Mori, Kyouichi; Mashiko, Tomohiro; Hou, Zhaomin; Chemical communications (Cambridge, England)  (2007) 4137–4139; doi:10.1039/b708534f

data_7102195
_publ_section_title
;
 Cationic scandium aminobenzyl complexes. Synthesis, structure and
 unprecedented catalysis of copolymerization of 1-hexene and
 dicyclopentadiene.
;
_journal_issue                   40
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              4137
_journal_page_last               4139
_journal_paper_doi               10.1039/b708534f
_journal_year                    2007
_chemical_formula_sum            'C30 H45 N2 Sc Si'
_chemical_formula_weight         506.73
_chemical_name_common            Cp'ScBz2
_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                91.641(3)
_cell_angle_beta                 95.407(2)
_cell_angle_gamma                106.911(2)
_cell_formula_units_Z            2
_cell_length_a                   10.299(2)
_cell_length_b                   10.594(2)
_cell_length_c                   13.624(3)
_cell_measurement_temperature    173(2)
_cell_volume                     1413.3(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0235
_diffrn_reflns_av_sigmaI/netI    0.0590
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7426
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         1.50
_exptl_absorpt_coefficient_mu    0.323
_exptl_absorpt_correction_T_max  0.9382
_exptl_absorpt_correction_T_min  0.8954
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_density_diffrn    1.191
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             548
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.299
_refine_diff_density_min         -0.364
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     318
_refine_ls_number_reflns         4888
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.0559
_refine_ls_R_factor_gt           0.0399
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0400P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0879
_refine_ls_wR_factor_ref         0.0928
_reflns_number_gt                3684
_reflns_number_total             4888
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b708534f.txt
_cod_data_source_block           1a
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7102195