Isoprene Polymerization with Iminophosphonamide Rare-Earth-Metal Alkyl Complexes: Influence of Metal Size on the Regio- and Stereoselectivity
Liu, Bo; Sun, Guangping; Li, Shihui; Liu, Dongtao; Cui, Dongmei; Organometallics 34 (2015) 4063–; doi:10.1021/acs.organomet.5b00502

data_4086191
_publ_section_title
;
 Isoprene Polymerization with Iminophosphonamide Rare-Earth-Metal Alkyl
 Complexes: Influence of Metal Size on the Regio- and Stereoselectivity
;
_journal_issue                   16
_journal_name_full               Organometallics
_journal_page_first              4063
_journal_paper_doi               10.1021/acs.organomet.5b00502
_journal_volume                  34
_journal_year                    2015
_chemical_formula_sum            'C48 H74 N2 O P Sc Si2'
_chemical_formula_weight         827.20
_chemical_name_systematic
; 
 ? 
;
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_symmetry_space_group_name_Hall  '-P 1'
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_cell_angle_alpha                79.0540(10)
_cell_angle_beta                 82.1280(10)
_cell_angle_gamma                62.1300(10)
_cell_formula_units_Z            2
_cell_length_a                   11.8059(8)
_cell_length_b                   12.4845(8)
_cell_length_c                   19.3963(14)
_cell_measurement_reflns_used    2503
_cell_measurement_temperature    198(2)
_cell_measurement_theta_max      24.37
_cell_measurement_theta_min      2.28
_cell_volume                     2477.4(3)
_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      198(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_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
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_diffrn_reflns_av_R_equivalents  0.0295
_diffrn_reflns_av_sigmaI/netI    0.0703
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            13644
_diffrn_reflns_theta_full        26.04
_diffrn_reflns_theta_max         26.04
_diffrn_reflns_theta_min         1.86
_exptl_absorpt_coefficient_mu    0.263
_exptl_absorpt_correction_T_max  0.9844
_exptl_absorpt_correction_T_min  0.9691
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.109
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             896
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.474
_refine_diff_density_min         -0.416
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     510
_refine_ls_number_reflns         9567
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0925
_refine_ls_R_factor_gt           0.0667
_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^)+(0.0662P)^2^+1.8096P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1506
_refine_ls_wR_factor_ref         0.1687
_reflns_number_gt                7060
_reflns_number_total             9567
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om5b00502_si_002.cif
_cod_data_source_block           1
_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 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 4086191--4086194.cif.
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4086191