3,4-Polymerization of Isoprene by Using NSN- and NPN-Ligated Rare Earth Metal Precursors: Switching of Stereo Selectivity and Mechanism
Liu, Bo; Li, Lei; Sun, Guangping; Liu, Jingyao; Wang, Meiyan; Li, Shihui; Cui, Dongmei; Macromolecules 47 (2014) 4971–; doi:10.1021/ma501085c

data_1517185
_publ_section_title
;
 3,4-Polymerization of Isoprene by Using NSN- and NPN-Ligated Rare Earth
 Metal Precursors: Switching of Stereo Selectivity and Mechanism
;
_journal_issue                   15
_journal_name_full               Macromolecules
_journal_page_first              4971
_journal_paper_doi               10.1021/ma501085c
_journal_volume                  47
_journal_year                    2014
_chemical_formula_sum            'C48 H74 Lu N2 O P Si2'
_chemical_formula_weight         957.21
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
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_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                78.5460(10)
_cell_angle_beta                 81.9000(10)
_cell_angle_gamma                62.2670(10)
_cell_formula_units_Z            2
_cell_length_a                   11.8843(4)
_cell_length_b                   12.5062(4)
_cell_length_c                   19.4482(7)
_cell_measurement_reflns_used    8537
_cell_measurement_temperature    197(2)
_cell_measurement_theta_max      26.04
_cell_measurement_theta_min      2.27
_cell_volume                     2503.61(15)
_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      197(2)
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_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  0.0152
_diffrn_reflns_av_sigmaI/netI    0.0311
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            13735
_diffrn_reflns_theta_full        26.05
_diffrn_reflns_theta_max         26.05
_diffrn_reflns_theta_min         1.86
_exptl_absorpt_coefficient_mu    2.085
_exptl_absorpt_correction_T_max  0.8509
_exptl_absorpt_correction_T_min  0.7590
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.270
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             996
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.852
_refine_diff_density_min         -0.425
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     510
_refine_ls_number_reflns         9653
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0303
_refine_ls_R_factor_gt           0.0274
_refine_ls_shift/su_max          0.021
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0311P)^2^+1.8666P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0646
_refine_ls_wR_factor_ref         0.0662
_reflns_number_gt                9026
_reflns_number_total             9653
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ma501085c_si_001.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 1517182--1517186.cif.
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1517185