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_4086194
_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            'C59 H70 La N2 O P'
_chemical_formula_weight         993.05
_chemical_name_systematic
; 
 ? 
;
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_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   38.374(3)
_cell_length_b                   12.6640(9)
_cell_length_c                   21.6208(15)
_cell_measurement_reflns_used    6358
_cell_measurement_temperature    187(2)
_cell_measurement_theta_max      21.91
_cell_measurement_theta_min      2.16
_cell_volume                     10507.0(13)
_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      187(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
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_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            69864
_diffrn_reflns_theta_full        28.05
_diffrn_reflns_theta_max         28.05
_diffrn_reflns_theta_min         1.69
_exptl_absorpt_coefficient_mu    0.884
_exptl_absorpt_correction_T_max  0.9327
_exptl_absorpt_correction_T_min  0.8938
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.256
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4144
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.769
_refine_diff_density_min         -0.562
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_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
_refine_ls_number_parameters     572
_refine_ls_number_reflns         12541
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_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.2295
_refine_ls_R_factor_gt           0.0958
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0515P)^2^+4.4688P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1341
_refine_ls_wR_factor_ref         0.1758
_reflns_number_gt                5347
_reflns_number_total             12541
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om5b00502_si_002.cif
_cod_data_source_block           6
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' 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_cell_volume        10507.1(13)
_cod_original_sg_symbol_H-M      Pbcn
_cod_database_code               4086194