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_4343062
_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            'C60 H69 Er N4 Si'
_chemical_formula_weight         1041.54
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 102.394(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.775(4)
_cell_length_b                   20.010(4)
_cell_length_c                   10.7570(19)
_cell_measurement_reflns_used    9915
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.95
_cell_measurement_theta_min      2.19
_cell_volume                     5418.7(17)
_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 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0358
_diffrn_reflns_av_sigmaI/netI    0.0343
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            23250
_diffrn_reflns_theta_full        27.67
_diffrn_reflns_theta_max         27.67
_diffrn_reflns_theta_min         1.62
_exptl_absorpt_coefficient_mu    1.611
_exptl_absorpt_correction_T_max  0.8302
_exptl_absorpt_correction_T_min  0.7603
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.277
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2156
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.062
_refine_diff_density_min         -0.408
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     328
_refine_ls_number_reflns         6296
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0427
_refine_ls_R_factor_gt           0.0313
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0383P)^2^+2.4098P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0728
_refine_ls_wR_factor_ref         0.0783
_reflns_number_gt                5252
_reflns_number_total             6296
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5b00308_si_002.cif
_cod_data_source_block           complex_2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_cell_volume        5418.8(17)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4343062