Synthesis and Characterization of Organo-Rare-Earth Metal Monoalkyl Complexes Supported by Carbon σ-Bonded Indolyl Ligands: High Specific Isoprene 1,4-Cis Polymerization Catalysts.
Guo, Liping; Zhu, Xiancui; Zhang, Guangchao; Wei, Yun; Ning, Lixin; Zhou, Shuangliu; Feng, Zhijun; Wang, Shaowu; Mu, Xiaolong; Chen, Jun; Jiang, Yuzhe; Inorganic chemistry 54 (2015) 5725–5731; doi:10.1021/acs.inorgchem.5b00308

data_4343064
_publ_section_title
;
 Synthesis and Characterization of Organo-Rare-Earth Metal Monoalkyl
 Complexes Supported by Carbon \s-Bonded Indolyl Ligands: High Specific
 Isoprene 1,4-Cis Polymerization Catalysts.
;
_journal_issue                   12
_journal_name_full               'Inorganic chemistry'
_journal_page_first              5725
_journal_page_last               5731
_journal_paper_doi               10.1021/acs.inorgchem.5b00308
_journal_volume                  54
_journal_year                    2015
_chemical_formula_sum            'C44 H67 N2 O2 Si2 Yb'
_chemical_formula_weight         885.22
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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                92.8960(10)
_cell_angle_beta                 96.4600(10)
_cell_angle_gamma                99.6220(10)
_cell_formula_units_Z            2
_cell_length_a                   11.5081(13)
_cell_length_b                   13.3416(15)
_cell_length_c                   15.0254(17)
_cell_measurement_reflns_used    9961
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      0.00
_cell_measurement_theta_min      0.00
_cell_volume                     2254.4(4)
_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      293(2)
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_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  0.0670
_diffrn_reflns_av_sigmaI/netI    0.1317
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            18718
_diffrn_reflns_theta_full        27.63
_diffrn_reflns_theta_max         27.63
_diffrn_reflns_theta_min         1.55
_exptl_absorpt_coefficient_mu    2.162
_exptl_absorpt_correction_T_max  0.7374
_exptl_absorpt_correction_T_min  0.6841
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.304
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             918
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.786
_refine_diff_density_min         -1.349
_refine_diff_density_rms         0.140
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     470
_refine_ls_number_reflns         10185
_refine_ls_number_restraints     887
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0939
_refine_ls_R_factor_gt           0.0386
_refine_ls_shift/su_max          0.048
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0484P)^2^+1.3615P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0964
_refine_ls_wR_factor_ref         0.1048
_reflns_number_gt                7741
_reflns_number_total             10185
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5b00308_si_002.cif
_cod_data_source_block           complex_4
_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 4343061--4343068.cif.
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4343064