Rare-Earth-Metal Complexes Bearing Phosphazene Ancillary Ligands: Structures and Catalysis toward Highly Trans-1,4-Selective (Co)Polymerizations of Conjugated Dienes
Rong, Weifeng; Liu, Dongtao; Zuo, Huiping; Pan, Yupeng; Jian, Zhongbao; Li, Shihui; Cui, Dongmei; Organometallics 32 (2013) 1166–; doi:10.1021/om300967h

data_4080180
_publ_section_title
;
 Rare-Earth-Metal Complexes Bearing Phosphazene Ancillary Ligands:
 Structures and Catalysis toward Highly Trans-1,4-Selective
 (Co)Polymerizations of Conjugated Dienes
;
_journal_issue                   5
_journal_name_full               Organometallics
_journal_page_first              1166
_journal_paper_doi               10.1021/om300967h
_journal_volume                  32
_journal_year                    2013
_chemical_formula_sum            'C48 H60 N3 O0 P2 Sc Si2'
_chemical_formula_weight         842.07
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 97.8110(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.4059(9)
_cell_length_b                   21.1873(15)
_cell_length_c                   17.9735(13)
_cell_measurement_reflns_used    2972
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      23.29
_cell_measurement_theta_min      2.24
_cell_volume                     4680.5(6)
_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      273(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0780
_diffrn_reflns_av_sigmaI/netI    0.0913
_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       22
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            29693
_diffrn_reflns_theta_full        26.01
_diffrn_reflns_theta_max         26.01
_diffrn_reflns_theta_min         1.49
_exptl_absorpt_coefficient_mu    0.312
_exptl_absorpt_correction_T_max  0.9547
_exptl_absorpt_correction_T_min  0.9403
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.195
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1792
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.392
_refine_diff_density_min         -0.269
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     515
_refine_ls_number_reflns         9183
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.998
_refine_ls_R_factor_all          0.1098
_refine_ls_R_factor_gt           0.0574
_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^)+(0.0552P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1097
_refine_ls_wR_factor_ref         0.1288
_reflns_number_gt                5686
_reflns_number_total             9183
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om300967h_si_002.cif
_cod_data_source_block           2a
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               4080180