Bis(oxazolinyl)phenyl-Ligated Rare-Earth-Metal Complexes: Highly Regioselective Catalysts for cis-1,4-Polymerization of Isoprene
Yu Pan; Tieqi Xu; Guan-Wen Yang; Kun Jin; Xiao-Bing Lu; Inorganic Chemistry 52 (2013) 2802–2808; doi:10.1021/ic300976p

data_4334089
_publ_section_title
;
 Bis(oxazolinyl)phenyl-Ligated Rare-Earth-Metal Complexes: Highly
 Regioselective Catalysts for cis-1,4-Polymerization of Isoprene
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2802
_journal_page_last               2808
_journal_paper_doi               10.1021/ic300976p
_journal_volume                  52
_journal_year                    2013
_chemical_absolute_configuration rm
_chemical_formula_sum            'C54 H69 Cl2 La Li2 N6 O6'
_chemical_formula_weight         1121.84
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 96.942(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.112(2)
_cell_length_b                   21.904(4)
_cell_length_c                   13.254(2)
_cell_measurement_reflns_used    12812
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      2.06
_cell_volume                     3778.7(11)
_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      293(2)
_diffrn_detector_area_resol_mean 0.01
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker Smart Apex CCD'
_diffrn_measurement_method       \w-2\q
_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  0.0402
_diffrn_reflns_av_sigmaI/netI    0.0970
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            19061
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.06
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.674
_exptl_absorpt_correction_T_max  0.904
_exptl_absorpt_correction_T_min  0.880
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'ABSCOR by T.Higashi 8 March, 1995'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.986
_exptl_crystal_description       block
_exptl_crystal_F_000             1160
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_refine_diff_density_max         4.426
_refine_diff_density_min         -1.138
_refine_diff_density_rms         0.246
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.31(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     629
_refine_ls_number_reflns         12812
_refine_ls_number_restraints     343
_refine_ls_restrained_S_all      1.122
_refine_ls_R_factor_all          0.1412
_refine_ls_R_factor_gt           0.1126
_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^)+(0.2400P)^2^+0.0200P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2993
_refine_ls_wR_factor_ref         0.3334
_reflns_number_gt                9881
_reflns_number_total             12812
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic300976p_si_002_4.cif
_cod_data_source_block           complex7
_cod_original_cell_volume        3778.6(11)
_cod_database_code               4334089