Rare-Earth-Metal Complexes Supported by New Chiral Tetra-Azane Chelating Ligands: Synthesis, Characterization, and Catalytic Properties for Intramolecular Asymmetric Hydroamination
Zhang, Yanyu; Yao, Wei; Li, He; Mu, Ying; Organometallics 31 (2012) 4670–; doi:10.1021/om201286u

data_4078619
_publ_section_title
;
 Rare-Earth-Metal Complexes Supported by New Chiral Tetra-Azane Chelating
 Ligands: Synthesis, Characterization, and Catalytic Properties for
 Intramolecular Asymmetric Hydroamination
;
_journal_issue                   13
_journal_name_full               Organometallics
_journal_page_first              4670
_journal_paper_doi               10.1021/om201286u
_journal_volume                  31
_journal_year                    2012
_chemical_formula_sum            'C52 H70 Li2 N4 O4'
_chemical_formula_weight         829.00
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_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                65.550(2)
_cell_angle_beta                 88.613(3)
_cell_angle_gamma                78.037(3)
_cell_formula_units_Z            2
_cell_length_a                   9.6598(14)
_cell_length_b                   16.151(3)
_cell_length_c                   17.149(3)
_cell_measurement_temperature    203(2)
_cell_volume                     2377.0(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      203(2)
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_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  0.0417
_diffrn_reflns_av_sigmaI/netI    0.1126
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            13438
_diffrn_reflns_theta_full        26.04
_diffrn_reflns_theta_max         26.04
_diffrn_reflns_theta_min         1.31
_exptl_absorpt_coefficient_mu    0.072
_exptl_crystal_density_diffrn    1.158
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             896
_refine_diff_density_max         0.625
_refine_diff_density_min         -0.380
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     563
_refine_ls_number_reflns         9130
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.1630
_refine_ls_R_factor_gt           0.0790
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0747P)^2^+0.3292P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1601
_refine_ls_wR_factor_ref         0.2017
_reflns_number_gt                4509
_reflns_number_total             9130
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om201286u_si_001.cif
_cod_data_source_block           complex_L1li2THF4
_cod_original_cell_volume        2377.0(6)
_cod_database_code               4078619