Rare-earth metal bis(alkyl) complexes bearing pyrrolidinyl-functionalized cyclopentadienyl, indenyl and fluorenyl ligands: synthesis, characterization and the ligand effect on isoprene polymerization
Deng, Meng; Chi, Shuhui; Luo, Yunjie; New J. Chem. 39 (2015) 7575–; doi:10.1039/C5NJ00279F

data_7054777
_publ_section_title
;
 Rare-earth metal bis(alkyl) complexes bearing pyrrolidinyl-functionalized
 cyclopentadienyl, indenyl and fluorenyl ligands: synthesis,
 characterization and the ligand effect on isoprene polymerization
;
_journal_issue                   10
_journal_name_full               'New J. Chem.'
_journal_page_first              7575
_journal_paper_doi               10.1039/C5NJ00279F
_journal_volume                  39
_journal_year                    2015
_chemical_formula_moiety         'C31 H52 Lu N O Si3'
_chemical_formula_sum            'C31 H52 Lu N O Si3'
_chemical_formula_weight         713.98
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_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
;
2015-01-22 deposited with the CCDC.
2015-03-26 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 96.377(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.0861(5)
_cell_length_b                   11.1647(6)
_cell_length_c                   30.639(2)
_cell_measurement_reflns_used    4754
_cell_measurement_temperature    220(2)
_cell_measurement_theta_max      29.5022
_cell_measurement_theta_min      3.1327
_cell_volume                     3428.9(3)
_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      220(2)
_diffrn_detector_area_resol_mean 10.4692
_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  0.0416
_diffrn_reflns_av_sigmaI/netI    0.0615
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            14287
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         3.14
_exptl_absorpt_coefficient_mu    3.006
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.57893
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.383
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1464
_exptl_crystal_size_max          0.70
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.30
_refine_diff_density_max         4.897
_refine_diff_density_min         -2.229
_refine_diff_density_rms         0.227
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.133
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     330
_refine_ls_number_reflns         6386
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.133
_refine_ls_R_factor_all          0.0874
_refine_ls_R_factor_gt           0.0741
_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^)+(0.0370P)^2^+123.3332P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2001
_refine_ls_wR_factor_ref         0.2048
_reflns_number_gt                5306
_reflns_number_total             6386
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5nj00279f2.cif
_cod_data_source_block           g120704c
_cod_depositor_comments
'Adding full bibliography for 7054775--7054777.cif.'
_cod_original_cell_volume        3428.8(3)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7054777