Rare-earth metal bis(silylamide) complexes supported by mono-dentate arylamido ligand: synthesis, reactivity, and catalyst precursors in living cis-1,4-selective polymerization of isoprene.
Shi, Liqin; Su, Qi; Chen, Jue; Li, Xiaonian; Luo, Yunjie; Dalton transactions (Cambridge, England : 2003) 45 (2016) 1391–1397; doi:10.1039/c5dt03937a

data_7037498
_publ_section_title
;
 Rare-earth metal bis(silylamide) complexes supported by mono-dentate
 arylamido ligand: synthesis, reactivity, and catalyst precursors in
 living cis-1,4-selective polymerization of isoprene.
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1391
_journal_page_last               1397
_journal_paper_doi               10.1039/c5dt03937a
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         'C27 H62 Lu N3 O Si5'
_chemical_formula_sum            'C27 H62 Lu N3 O Si5'
_chemical_formula_weight         760.22
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-10-08 deposited with the CCDC.
2015-12-02 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 102.4275(15)
_cell_angle_gamma                90.00
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_cell_length_b                   17.2340(2)
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_cell_measurement_reflns_used    12321
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      30.1940
_cell_measurement_theta_min      3.0390
_cell_volume                     3887.17(10)
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies'
_computing_data_collection       'CrysAlisPro, Agilent Technologies'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_detector_area_resol_mean 10.4471
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0219
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_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            23925
_diffrn_reflns_theta_full        25.50
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_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.56746
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.299
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1576
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.60
_exptl_crystal_size_min          0.30
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_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
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_refine_ls_number_reflns         7239
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.170
_refine_ls_R_factor_all          0.0311
_refine_ls_R_factor_gt           0.0250
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0263P)^2^+4.0245P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0577
_refine_ls_wR_factor_ref         0.0598
_reflns_number_gt                6375
_reflns_number_total             7239
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt03937a2.cif
_cod_data_source_block           g140120b
_cod_depositor_comments
'Adding full bibliography for 7037498--7037500.cif.'
_cod_original_cell_volume        3887.19(10)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7037498