γ-Deprotonation of Anionic Bis(trimethylsilyl)amidolanthanide Complexes with a Countered [(TpMe2)2Ln]+ Cation
Fuyan Han; Jie Zhang; Weiyin Yi; Zhengxing Zhang; Jingyi Yu; Linhong Weng; Xigeng Zhou; Inorganic Chemistry 49 (2010) 2793–2798; doi:10.1021/ic902296d

data_4315159
_publ_section_title
;
 \g-Deprotonation of Anionic Bis(trimethylsilyl)amidolanthanide Complexes
 with a Countered [(TpMe2)2Ln]+ Cation
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2793
_journal_page_last               2798
_journal_paper_doi               10.1021/ic902296d
_journal_volume                  49
_journal_year                    2010
_chemical_formula_sum            'C48 H97 B2 N15 Si6 Y2'
_chemical_formula_weight         1252.39
_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                93.063(3)
_cell_angle_beta                 95.874(3)
_cell_angle_gamma                102.463(3)
_cell_formula_units_Z            2
_cell_length_a                   13.262(3)
_cell_length_b                   14.478(3)
_cell_length_c                   19.556(4)
_cell_measurement_reflns_used    3059
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20.787
_cell_measurement_theta_min      2.198
_cell_volume                     3636.1(13)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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 0.983
_diffrn_measured_fraction_theta_max 0.983
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1036
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            12468
_diffrn_reflns_theta_full        24.90
_diffrn_reflns_theta_max         24.90
_diffrn_reflns_theta_min         1.05
_exptl_absorpt_coefficient_mu    1.726
_exptl_absorpt_correction_T_max  0.7273
_exptl_absorpt_correction_T_min  0.2850
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.144
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1324
_exptl_crystal_size_max          0.97
_exptl_crystal_size_mid          0.46
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.488
_refine_diff_density_min         -0.586
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     667
_refine_ls_number_reflns         12468
_refine_ls_number_restraints     38
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.1276
_refine_ls_R_factor_gt           0.0600
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0621P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1333
_refine_ls_wR_factor_ref         0.1475
_reflns_number_gt                6616
_reflns_number_total             12468
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic902296d_si_001_2.cif
_cod_data_source_block           hfyh00r92_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        3636.2(12)
_cod_database_code               4315159