1,2-Azaborolyl-Ligated Half-Sandwich Complexes of Scandium(III) and Lutetium(III): Synthesis, Structures, and Syndiotactic Polymerization of Styrene
Fang, Xiangdong; Li, Xiaofang; Hou, Zhaomin; Assoud, Jalil; Zhao, Rui; Organometallics 28 (2009) 517–522; doi:10.1021/om800734v

data_4063617
_publ_section_title
;
 1,2-Azaborolyl-Ligated Half-Sandwich Complexes of Scandium(III) and
 Lutetium(III): Synthesis, Structures, and Syndiotactic Polymerization of
 Styrene
;
_journal_issue                   2
_journal_name_full               Organometallics
_journal_page_first              517
_journal_page_last               522
_journal_paper_doi               10.1021/om800734v
_journal_volume                  28
_journal_year                    2009
_chemical_formula_sum            'C26 H58 B Lu N2 O Si2'
_chemical_formula_weight         656.70
_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                94.9480(10)
_cell_angle_beta                 97.5020(10)
_cell_angle_gamma                111.5090(10)
_cell_formula_units_Z            2
_cell_length_a                   9.2953(6)
_cell_length_b                   10.4744(7)
_cell_length_c                   19.1047(12)
_cell_measurement_temperature    296(2)
_cell_volume                     1697.50(19)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_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  0.0186
_diffrn_reflns_av_sigmaI/netI    0.0255
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            22005
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         2.80
_exptl_absorpt_coefficient_mu    2.997
_exptl_absorpt_correction_T_max  0.7537
_exptl_absorpt_correction_T_min  0.4667
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'APEX II'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.285
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             680
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.717
_refine_diff_density_min         -0.732
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.342
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         9799
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.342
_refine_ls_R_factor_all          0.0325
_refine_ls_R_factor_gt           0.0288
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0139P)^2^+0.7845P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0611
_refine_ls_wR_factor_ref         0.0622
_reflns_number_gt                8997
_reflns_number_total             9799
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om800734v_si_003.cif
_cod_data_source_block           lu-0619_0m
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4063617