Synthesis, Structural Characterization, and Reactivity of Organolanthanide Complexes Derived from a New, Versatile Boron-Bridged Ligand,iPr2NB(C9H7)(C2B10H11)†
Zi, Guofu; Li, Hung-Wing; Xie, Zuowei; Organometallics 21 (2002) 1136–; doi:10.1021/om010973n

data_4076712
_publ_section_title
;
 Synthesis, Structural Characterization, and Reactivity of
 Organolanthanide Complexes Derived from a New, Versatile Boron-Bridged
 Ligand,iPr2NB(C9H7)(C2B10H11)&#x2020;
;
_journal_issue                   6
_journal_name_full               Organometallics
_journal_page_first              1136
_journal_paper_doi               10.1021/om010973n
_journal_volume                  21
_journal_year                    2002
_chemical_formula_sum            'C51.5 H93.5 B22 Li N2 O4 Sm'
_chemical_formula_weight         1199.90
_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                72.506(5)
_cell_angle_beta                 81.544(5)
_cell_angle_gamma                89.084(5)
_cell_formula_units_Z            2
_cell_length_a                   12.615(3)
_cell_length_b                   14.785(3)
_cell_length_c                   19.744(4)
_cell_measurement_temperature    293(2)
_cell_volume                     3472.5(13)
_computing_cell_refinement       'Bruker SMART CCD Diffractometer'
_computing_data_collection       'Bruker SMART CCD Diffractometer'
_computing_data_reduction        'Bruker SMART CCD Diffractometer'
_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      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART CCD Diffractometer'
_diffrn_measurement_method       'omega scan'
_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  0.0773
_diffrn_reflns_av_sigmaI/netI    0.2027
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            17458
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.53
_exptl_absorpt_coefficient_mu    0.885
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8363
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.147
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1245
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.33
_refine_diff_density_max         1.244
_refine_diff_density_min         -1.106
_refine_diff_density_rms         0.114
_refine_ls_extinction_coef       0.00220(18)
_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   0.934
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     718
_refine_ls_number_reflns         10856
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      0.937
_refine_ls_R_factor_all          0.1457
_refine_ls_R_factor_gt           0.0695
_refine_ls_shift/su_max          0.142
_refine_ls_shift/su_mean         0.007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0766P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1518
_refine_ls_wR_factor_ref         0.1884
_reflns_number_gt                5505
_reflns_number_total             10856
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om010973n.cif
_cod_data_source_block           4b
_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        3472.4(14)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C51.50 H93.50 B22 Li N2 O4 Sm'
_cod_database_code               4076712