LiCl-effect on asymmetric intramolecular hydroamination catalyzed by binaphthylamido yttrium complexes.
Chapurina, Yulia; Guillot, Régis; Lyubov, Dmitrii; Trifonov, Alexander; Hannedouche, Jérôme; Schulz, Emmanuelle; Dalton transactions (Cambridge, England : 2003) 42 (2013) 507–520; doi:10.1039/c2dt31265d

data_7022038
_publ_section_title
;
 LiCl-effect on asymmetric intramolecular hydroamination catalyzed by
 binaphthylamido yttrium complexes.
;
_journal_issue                   2
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              507
_journal_page_last               520
_journal_paper_doi               10.1039/c2dt31265d
_journal_volume                  42
_journal_year                    2013
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C52 H60 Li4 N4 Si4 '
_chemical_formula_sum            'C52 H60 Li4 N4 Si4'
_chemical_formula_weight         881.16
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      5
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 111.3140(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.2936(7)
_cell_length_b                   10.2146(3)
_cell_length_c                   22.5327(7)
_cell_measurement_reflns_used    4268
_cell_measurement_temperature    100(1)
_cell_measurement_theta_max      32.57
_cell_measurement_theta_min      2.86
_cell_volume                     4994.6(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics
;
'Ortep-3 for Windows (L. J. Farrugia, J. Appl. Cryst (1997), 30, 565)'
;
_computing_publication_material
;
'WINGX (Farrugia, L. J. (1999) J. Appl. Cryst., 32, 837-838)'
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(1)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.970
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0419
_diffrn_reflns_av_sigmaI/netI    0.0362
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            58845
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         30.57
_diffrn_reflns_theta_min         1.88
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              'kappa X8 APEX II Bruker ICMMO'
_exptl_absorpt_coefficient_mu    0.157
_exptl_absorpt_correction_T_max  0.9950
_exptl_absorpt_correction_T_min  0.9742
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_density_diffrn    1.172
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1872
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.665
_refine_diff_density_min         -0.789
_refine_diff_density_rms         0.082
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.04(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     589
_refine_ls_number_reflns         14912
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0475
_refine_ls_R_factor_gt           0.0441
_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^)+(0.0842P)^2^+0.2869P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1123
_refine_ls_wR_factor_ref         0.1149
_reflns_number_gt                13975
_reflns_number_total             14912
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt31265d.txt
_cod_data_source_block           1113GuillotICMMO
_cod_original_sg_symbol_H-M      'C 2'
_cod_original_formula_sum        'C52 H60 Li4 N4 Si4 '
_cod_database_code               7022038