Cyclopentadienyl vs Indenyl Substituents. Organolanthanide Complexes and Biscarborane Compounds Derived from a Versatile Ligand, Me2Si(C9H7)(C2B10H11)
Wang, Shaowu; Yang, Qingchuan; Mak, Thomas C. W.; Xie, Zuowei; Organometallics 18 (1999) 4478–; doi:10.1021/om990453g

data_4077818
_publ_section_title
;
 Cyclopentadienyl vs Indenyl Substituents. Organolanthanide Complexes and
 Biscarborane Compounds Derived from a Versatile Ligand,
 Me2Si(C9H7)(C2B10H11)
;
_journal_issue                   22
_journal_name_full               Organometallics
_journal_page_first              4478
_journal_paper_doi               10.1021/om990453g
_journal_volume                  18
_journal_year                    1999
_chemical_formula_sum            'C24 H63 B20 Cl2 O5 Y'
_chemical_formula_weight         807.75
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                93.093(10)
_cell_angle_beta                 107.580(3)
_cell_angle_gamma                102.410(9)
_cell_formula_units_Z            2
_cell_length_a                   13.1160(12)
_cell_length_b                   13.8570(12)
_cell_length_c                   15.3560(15)
_cell_measurement_temperature    293(2)
_cell_volume                     2577.2(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.718
_diffrn_measured_fraction_theta_max 0.718
_diffrn_measurement_device_type  'IMAGING PLATE'
_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  0.0692
_diffrn_reflns_av_sigmaI/netI    0.0779
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6945
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.40
_exptl_absorpt_coefficient_mu    1.262
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.752
_exptl_absorpt_correction_type   ABSCOR
_exptl_crystal_colour            COLORLESS
_exptl_crystal_density_diffrn    1.041
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       PRISM
_exptl_crystal_F_000             840
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.855
_refine_diff_density_min         -0.407
_refine_diff_density_rms         0.115
_refine_ls_extinction_coef       0.0097(10)
_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   0.991
_refine_ls_hydrogen_treatment    RIDING
_refine_ls_matrix_type           full
_refine_ls_number_parameters     470
_refine_ls_number_reflns         4827
_refine_ls_number_restraints     29
_refine_ls_restrained_S_all      0.993
_refine_ls_R_factor_all          0.1245
_refine_ls_R_factor_gt           0.1079
_refine_ls_shift/su_max          0.343
_refine_ls_shift/su_mean         0.014
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2458P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2765
_refine_ls_wR_factor_ref         0.2990
_reflns_number_gt                4617
_reflns_number_total             6945
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om990453g.cif
_cod_data_source_block           compound_12
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'TRICLINIC' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P(-1)
_cod_database_code               4077818