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_4063615
_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 N2 O Sc Si2'
_chemical_formula_weight         526.69
_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                75.5220(10)
_cell_angle_beta                 76.1870(10)
_cell_angle_gamma                66.6320(10)
_cell_formula_units_Z            2
_cell_length_a                   10.4194(7)
_cell_length_b                   12.5772(8)
_cell_length_c                   14.1792(9)
_cell_measurement_temperature    173(2)
_cell_volume                     1631.07(18)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.962
_diffrn_measured_fraction_theta_max 0.962
_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  0.0363
_diffrn_reflns_av_sigmaI/netI    0.0588
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            18807
_diffrn_reflns_theta_full        30.02
_diffrn_reflns_theta_max         30.02
_diffrn_reflns_theta_min         2.82
_exptl_absorpt_coefficient_mu    0.318
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.781008
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SMART APEX2'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.072
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             580
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.532
_refine_diff_density_min         -0.479
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     308
_refine_ls_number_reflns         9170
_refine_ls_number_restraints     150
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.0730
_refine_ls_R_factor_gt           0.0555
_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^)+(0.0135P)^2^+1.6012P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0999
_refine_ls_wR_factor_ref         0.1072
_reflns_number_gt                7369
_reflns_number_total             9170
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om800734v_si_001.cif
_cod_data_source_block           sc-0904_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4063615