Half-Sandwich Indenyl Rare Earth Metal Dialkyl Complexes: Syntheses, Structures, and Catalytic Activities of (1,3-(SiMe3)2C9H5)Ln(CH2SiMe3)2(THF)
Xu, Xin; Chen, Yaofeng; Feng, Jian; Zou, Gang; Sun, Jie; Organometallics 29 (2010) 549–; doi:10.1021/om900758y

data_4067280
_publ_section_title
;
 Half-Sandwich Indenyl Rare Earth Metal Dialkyl Complexes: Syntheses,
 Structures, and Catalytic Activities of
 (1,3-(SiMe3)2C9H5)Ln(CH2SiMe3)2(THF)
;
_journal_issue                   3
_journal_name_full               Organometallics
_journal_page_first              549
_journal_paper_doi               10.1021/om900758y
_journal_volume                  29
_journal_year                    2010
_chemical_formula_sum            'C27 H53 Lu O Si4'
_chemical_formula_weight         681.02
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 97.6190(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.2276(7)
_cell_length_b                   15.9273(11)
_cell_length_c                   22.0779(16)
_cell_measurement_reflns_used    4429
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      47.067
_cell_measurement_theta_min      4.517
_cell_volume                     3564.7(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0399
_diffrn_reflns_av_sigmaI/netI    0.0527
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            19216
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.58
_exptl_absorpt_coefficient_mu    2.919
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.63738
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.269
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1400
_exptl_crystal_size_max          0.365
_exptl_crystal_size_mid          0.278
_exptl_crystal_size_min          0.103
_refine_diff_density_max         1.196
_refine_diff_density_min         -0.541
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.831
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     310
_refine_ls_number_reflns         7004
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.833
_refine_ls_R_factor_all          0.0636
_refine_ls_R_factor_gt           0.0333
_refine_ls_shift/su_max          0.040
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0303P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0662
_refine_ls_wR_factor_ref         0.0729
_reflns_number_gt                4001
_reflns_number_total             7004
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om900758y_si_001.cif
_cod_data_source_block           cd29356
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               4067280