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_7022036
_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         '(C38 H46 Cl N2 O2 Y), 0.5(C4 H8 O)'
_chemical_formula_sum            'C40 H50 Cl N2 O2.5 Y'
_chemical_formula_weight         723.18
_chemical_properties_physical    air-sensitive
_space_group_IT_number           92
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      92
_symmetry_space_group_name_Hall  'P 4abw 2nw'
_symmetry_space_group_name_H-M   'P 41 21 2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   10.2349(4)
_cell_length_b                   10.2349(4)
_cell_length_c                   68.165(6)
_cell_measurement_reflns_used    8059
_cell_measurement_temperature    100(1)
_cell_measurement_theta_max      23.88
_cell_measurement_theta_min      2.32
_cell_volume                     7140.5(7)
_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 0.914
_diffrn_measured_fraction_theta_max 0.885
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0573
_diffrn_reflns_av_sigmaI/netI    0.0737
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       77
_diffrn_reflns_limit_l_min       -77
_diffrn_reflns_number            32206
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.21
_diffrn_reflns_theta_min         2.01
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              'kappa X8 APEX II Bruker ICMMO'
_exptl_absorpt_coefficient_mu    1.747
_exptl_absorpt_correction_T_max  0.9189
_exptl_absorpt_correction_T_min  0.7139
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_density_diffrn    1.345
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3040
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.061
_refine_diff_density_min         -1.587
_refine_diff_density_rms         0.077
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.010(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     404
_refine_ls_number_reflns         5736
_refine_ls_number_restraints     68
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0616
_refine_ls_R_factor_gt           0.0489
_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^)+(0.0448P)^2^+8.1175P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1028
_refine_ls_wR_factor_ref         0.1071
_reflns_number_gt                4926
_reflns_number_total             5736
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt31265d.txt
_cod_data_source_block           1270GuillotICMMO
_cod_original_cell_volume        7140.5(8)
_cod_original_formula_sum        'C40 H50 Cl1 N2 O2.5 Y1 '
_cod_database_code               7022036