Stereoselective Polymerization of Styrene with Cationic Scandium Precursors Bearing Quinolyl Aniline Ligands
Liu, Dongtao; Luo, Yunjie; Gao, Wei; Cui, Dongmei; Organometallics 29 (2010) 1916–; doi:10.1021/om1000265

data_4065609
_publ_section_title
;
 Stereoselective Polymerization of Styrene with Cationic Scandium
 Precursors Bearing Quinolyl Aniline Ligands
;
_journal_issue                   8
_journal_name_full               Organometallics
_journal_page_first              1916
_journal_paper_doi               10.1021/om1000265
_journal_volume                  29
_journal_year                    2010
_chemical_formula_sum            'C29 H45 N2 O Sc Si2'
_chemical_formula_weight         538.81
_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                78.288(2)
_cell_angle_beta                 73.593(2)
_cell_angle_gamma                68.657(2)
_cell_formula_units_Z            2
_cell_length_a                   9.5815(10)
_cell_length_b                   11.3419(12)
_cell_length_c                   16.1671(17)
_cell_measurement_temperature    187(2)
_cell_volume                     1559.9(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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      187(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Bruker APEX 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  0.0269
_diffrn_reflns_av_sigmaI/netI    0.0672
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            8859
_diffrn_reflns_theta_full        26.04
_diffrn_reflns_theta_max         26.04
_diffrn_reflns_theta_min         1.32
_exptl_absorpt_coefficient_mu    0.335
_exptl_absorpt_correction_T_max  0.9546
_exptl_absorpt_correction_T_min  0.9391
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.147
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             580
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.363
_refine_diff_density_min         -0.255
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     324
_refine_ls_number_reflns         6023
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0913
_refine_ls_R_factor_gt           0.0631
_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^)+(0.0621P)^2^+0.4548P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1318
_refine_ls_wR_factor_ref         0.1479
_reflns_number_gt                4336
_reflns_number_total             6023
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om1000265_si_002.cif
_cod_data_source_block           complex1
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4065609