Formation of Novel T-Shaped NNN Ligands via Rare-Earth Metal-Mediated Si-H Activation.
Bubrin, Denis; Niemeyer, Mark; Inorganic chemistry 53 (2014) 1269–1271; doi:10.1021/ic402941z

data_4337399
_publ_section_title
;
 Formation of Novel T-Shaped NNN Ligands via Rare-Earth Metal-Mediated
 Si-H Activation.
;
_journal_issue                   3
_journal_name_full               'Inorganic chemistry'
_journal_page_first              1269
_journal_page_last               1271
_journal_paper_doi               10.1021/ic402941z
_journal_volume                  53
_journal_year                    2014
_chemical_formula_sum            'C60 H78 N3 O2 Pr Si2'
_chemical_formula_weight         1070.34
_chemical_melting_point          509
_chemical_name_systematic
; 
Bis((2,4,6,2'',4'',6''-hexamethyl-1,1':3';1''-terphenyl-
2')amido)tetramethyldisilazanido-N,N',N"-praseodymium 
tris(tetrahydrofuran)solvate
;
_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                80.973(2)
_cell_angle_beta                 83.157(2)
_cell_angle_gamma                63.777(2)
_cell_formula_units_Z            2
_cell_length_a                   13.8928(6)
_cell_length_b                   15.3039(6)
_cell_length_c                   15.7594(6)
_cell_measurement_temperature    173(2)
_cell_volume                     2963.9(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker Smart Apex2'
_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  0.0790
_diffrn_reflns_av_sigmaI/netI    0.0620
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            47024
_diffrn_reflns_theta_full        29.62
_diffrn_reflns_theta_max         29.62
_diffrn_reflns_theta_min         1.67
_exptl_absorpt_coefficient_mu    0.903
_exptl_absorpt_correction_T_max  0.764
_exptl_absorpt_correction_T_min  0.389
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.199
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1124
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.399
_refine_diff_density_min         -1.313
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.431
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     625
_refine_ls_number_reflns         16573
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.432
_refine_ls_R_factor_all          0.0558
_refine_ls_R_factor_gt           0.0458
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0377P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1063
_refine_ls_wR_factor_ref         0.1119
_reflns_number_gt                14326
_reflns_number_total             16573
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic402941z_si_002.cif
_cod_data_source_block           2b
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4337399