Tetramethylcyclopentadienyl vs Cyclopentadienyl Substituents. Synthesis and Structural Characterization of Organolanthanide Compounds Derived from the Versatile Ligand Me2Si(C5Me4H)(C2B10H11)
Zi, Guofu; Yang, Qingchuan; Mak, Thomas C. W.; Xie, Zuowei; Organometallics 20 (2001) 2359–; doi:10.1021/om010031i

data_4077280
_publ_section_title
;
 Tetramethylcyclopentadienyl vs Cyclopentadienyl Substituents. Synthesis
 and Structural Characterization of Organolanthanide Compounds Derived
 from the Versatile Ligand Me2Si(C5Me4H)(C2B10H11)
;
_journal_issue                   11
_journal_name_full               Organometallics
_journal_page_first              2359
_journal_paper_doi               10.1021/om010031i
_journal_volume                  20
_journal_year                    2001
_chemical_formula_sum            'C34 H76 B20 Cl2 Li Nd O2 Si2'
_chemical_formula_weight         1011.41
_chemical_name_systematic
; 
 ? 
;
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 92.289(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.2800(2)
_cell_length_b                   24.8930(10)
_cell_length_c                   21.4020(8)
_cell_measurement_temperature    296(2)
_cell_volume                     5472.4(3)
_computing_cell_refinement       'BIOTEX Rigaku'
_computing_data_collection       'RAXIS Rigaku'
_computing_data_reduction        'BIOTEX Rigaku'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.786
_diffrn_measured_fraction_theta_max 0.786
_diffrn_measurement_device_type  'IP Rigaku'
_diffrn_measurement_method       IP
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotation anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0871
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            7585
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.26
_exptl_absorpt_coefficient_mu    1.119
_exptl_absorpt_correction_T_max  1.248
_exptl_absorpt_correction_T_min  0.724
_exptl_absorpt_correction_type   abscor
_exptl_crystal_colour            'pale blue'
_exptl_crystal_density_diffrn    1.228
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2084
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.767
_refine_diff_density_min         -0.708
_refine_diff_density_rms         0.078
_refine_ls_extinction_coef       0.00052(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     560
_refine_ls_number_reflns         7585
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.114
_refine_ls_R_factor_all          0.0863
_refine_ls_R_factor_gt           0.0665
_refine_ls_shift/su_max          0.629
_refine_ls_shift/su_mean         0.020
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0771P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1660
_refine_ls_wR_factor_ref         0.1778
_reflns_number_gt                6404
_reflns_number_total             7585
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om010031i.cif
_cod_data_source_block           compound_6
_cod_depositor_comments
;
The following automatic conversions were performed:
'_atom_site_symetry_multiplicity' tag replaced with
'_atom_site_symmetry_multiplicity'.

Automatic conversion script
Id: cif_correct_tags 1440 2010-10-19 06:21:57Z saulius 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4077280