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_4077817
_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            'C28 H71 B20 Cl2 Er O6'
_chemical_formula_weight         958.20
_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
_cell_angle_alpha                93.218(2)
_cell_angle_beta                 107.620(4)
_cell_angle_gamma                102.270(5)
_cell_formula_units_Z            2
_cell_length_a                   13.1080(6)
_cell_length_b                   13.8440(9)
_cell_length_c                   15.4490(10)
_cell_measurement_temperature    293(2)
_cell_volume                     2589.0(3)
_computing_cell_refinement       'BIOTEX Rigaku'
_computing_data_collection       'RAXIS Rigaku'
_computing_data_reduction        'BIOTEX Rigaku'
_computing_molecular_graphics    'Seimens SHELXTL'
_computing_publication_material  'Seimens SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       '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  0.0531
_diffrn_reflns_av_sigmaI/netI    0.0649
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            8867
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.52
_exptl_absorpt_coefficient_mu    1.757
_exptl_absorpt_correction_T_max  1.167
_exptl_absorpt_correction_T_min  0.897
_exptl_absorpt_correction_type   abscor
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.228
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             978
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.871
_refine_diff_density_min         -0.408
_refine_diff_density_rms         0.106
_refine_ls_extinction_coef       0.0258(6)
_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_all   1.050
_refine_ls_goodness_of_fit_obs   1.055
_refine_ls_hydrogen_treatment    RIDING
_refine_ls_matrix_type           full
_refine_ls_number_parameters     490
_refine_ls_number_reflns         7878
_refine_ls_number_restraints     11
_refine_ls_restrained_S_all      1.125
_refine_ls_restrained_S_obs      1.055
_refine_ls_R_factor_all          0.0660
_refine_ls_R_factor_obs          0.0589
_refine_ls_shift/esd_max         -0.118
_refine_ls_shift/esd_mean        0.018
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1195P)^2^+0.1802P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1900
_refine_ls_wR_factor_obs         0.1728
_reflns_number_observed          7381
_reflns_number_total             7897
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            om990453g.cif
_cod_data_source_block           compound_11
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured'?' was changed to
'?' - the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1195P)^2^+0.1802P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.1195P)^2^+0.1802P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4077817