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_4337397
_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            'C58 H74 Ce N3 O1.5 Si2'
_chemical_formula_weight         1033.50
_chemical_melting_point          504
_chemical_name_systematic
; 
Bis((2,4,6,2'',4'',6''-hexamethyl-1,1':3';1''-terphenyl-
2')amido)tetramethyldisilazanido-N,N',N"-cerium 
sesqui(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                81.559(2)
_cell_angle_beta                 80.336(2)
_cell_angle_gamma                64.769(2)
_cell_formula_units_Z            2
_cell_length_a                   10.0648(4)
_cell_length_b                   10.7357(4)
_cell_length_c                   27.2474(11)
_cell_measurement_temperature    173(2)
_cell_volume                     2616.12(18)
_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  0.0718
_diffrn_reflns_av_sigmaI/netI    0.0506
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            62680
_diffrn_reflns_theta_full        29.60
_diffrn_reflns_theta_max         29.60
_diffrn_reflns_theta_min         1.52
_exptl_absorpt_coefficient_mu    0.959
_exptl_absorpt_correction_T_max  0.764
_exptl_absorpt_correction_T_min  0.601
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.312
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1082
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.407
_refine_diff_density_min         -2.394
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.459
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     629
_refine_ls_number_reflns         14572
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.466
_refine_ls_R_factor_all          0.0562
_refine_ls_R_factor_gt           0.0463
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0393P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1055
_refine_ls_wR_factor_ref         0.1080
_reflns_number_gt                12772
_reflns_number_total             14572
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic402941z_si_002.cif
_cod_data_source_block           2athf
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C58 H74 Ce N3 O1.50 Si2'
_cod_database_code               4337397