Binuclear Rare-Earth-Metal Alkyl Complexes Ligated by Phenylene-Bridged β-Diketiminate Ligands: Synthesis, Characterization, and Catalysis toward Isoprene Polymerization
Li, Lei; Wu, Chunji; Liu, Dongtao; Li, Shihui; Cui, Dongmei; Organometallics 32 (2013) 3203–; doi:10.1021/om400105t

data_4089423
_publ_section_title
;
 Binuclear Rare-Earth-Metal Alkyl Complexes Ligated by Phenylene-Bridged
 \b-Diketiminate Ligands: Synthesis, Characterization, and Catalysis
 toward Isoprene Polymerization
;
_journal_issue                   11
_journal_name_full               Organometallics
_journal_page_first              3203
_journal_paper_doi               10.1021/om400105t
_journal_volume                  32
_journal_year                    2013
_chemical_formula_sum            'C60 H104 N4 O2 Si4 Y2'
_chemical_formula_weight         1203.65
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
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_symmetry_cell_setting           triclinic
_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                70.3080(10)
_cell_angle_beta                 83.665(2)
_cell_angle_gamma                75.0070(10)
_cell_formula_units_Z            4
_cell_length_a                   16.2261(14)
_cell_length_b                   20.0967(18)
_cell_length_c                   23.451(2)
_cell_measurement_reflns_used    5985
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      22.17
_cell_measurement_theta_min      2.22
_cell_volume                     6952.6(10)
_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      193(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_sigmaI/netI    0.1405
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            44746
_diffrn_reflns_theta_full        26.06
_diffrn_reflns_theta_max         26.06
_diffrn_reflns_theta_min         1.49
_exptl_absorpt_coefficient_mu    1.768
_exptl_absorpt_correction_T_max  0.9326
_exptl_absorpt_correction_T_min  0.7531
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.150
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2568
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.772
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_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
_refine_ls_number_parameters     1337
_refine_ls_number_reflns         26875
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_refine_ls_restrained_S_all      0.929
_refine_ls_R_factor_all          0.1535
_refine_ls_R_factor_gt           0.0589
_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^)+(0.0592P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1120
_refine_ls_wR_factor_ref         0.1433
_reflns_number_gt                13291
_reflns_number_total             26875
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om400105t_si_002.cif
_cod_data_source_block           2a
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        6952.6(11)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4089423