Quasi-Living trans-1,4-Polymerization of Isoprene by Cationic Rare Earth Metal Alkyl Species Bearing a Chiral (S,S)-Bis(oxazolinylphenyl)amido Ligand
Liu, Hui; He, Jianyun; Liu, Zhanxiong; Lin, Zhengguo; Du, Gaixia; Zhang, Shaowen; Li, Xiaofang; Macromolecules 46 (2013) 3257–; doi:10.1021/ma4005549

data_1512020
_publ_section_title
;
 Quasi-Living trans-1,4-Polymerization of Isoprene by Cationic Rare Earth
 Metal Alkyl Species Bearing a Chiral (S,S)-Bis(oxazolinylphenyl)amido
 Ligand
;
_journal_issue                   9
_journal_name_full               Macromolecules
_journal_page_first              3257
_journal_paper_doi               10.1021/ma4005549
_journal_volume                  46
_journal_year                    2013
_chemical_absolute_configuration ad
_chemical_formula_sum            'C32 H50 Lu N3 O2 Si2'
_chemical_formula_weight         739.90
_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   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 102.454(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.701(2)
_cell_length_b                   11.1116(14)
_cell_length_c                   19.871(2)
_cell_measurement_reflns_used    6181
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.66
_cell_measurement_theta_min      2.57
_cell_volume                     3600.8(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_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      296(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_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  0.0539
_diffrn_reflns_av_sigmaI/netI    0.0962
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            17376
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.05
_exptl_absorpt_coefficient_mu    2.837
_exptl_absorpt_correction_T_max  0.4832
_exptl_absorpt_correction_T_min  0.4367
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SMART'
_exptl_crystal_density_diffrn    1.365
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1512
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.30
_refine_diff_density_max         2.290
_refine_diff_density_min         -4.021
_refine_diff_density_rms         0.487
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.07(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.150
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     741
_refine_ls_number_reflns         12035
_refine_ls_number_restraints     1923
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0980
_refine_ls_R_factor_gt           0.0699
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1889
_refine_ls_wR_factor_ref         0.2786
_reflns_number_gt                10161
_reflns_number_total             12035
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ma4005549_si_002.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.3.1 from 2005-06-27.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_Hall     P2yb
_cod_original_sg_symbol_H-M      P21
_cod_database_code               1512020