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_7022039
_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         'C68 H92 Cl2 N4 O4 Si4 Y2'
_chemical_formula_sum            'C68 H92 Cl2 N4 O4 Si4 Y2'
_chemical_formula_weight         1390.54
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 100.581(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.6878(9)
_cell_length_b                   29.465(3)
_cell_length_c                   20.484(2)
_cell_measurement_reflns_used    2979
_cell_measurement_temperature    100(1)
_cell_measurement_theta_max      19.16
_cell_measurement_theta_min      2.77
_cell_volume                     6934.4(11)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_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, 1990)'
_diffrn_ambient_temperature      100(1)
_diffrn_measured_fraction_theta_full 0.946
_diffrn_measured_fraction_theta_max 0.888
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w 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  0.1505
_diffrn_reflns_av_sigmaI/netI    0.2965
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            67228
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         30.53
_diffrn_reflns_theta_min         1.01
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              'kappa X8 APEX II Bruker ICMMO'
_exptl_absorpt_coefficient_mu    1.860
_exptl_absorpt_correction_T_max  0.9643
_exptl_absorpt_correction_T_min  0.8525
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.332
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2912
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.02
_refine_diff_density_max         2.299
_refine_diff_density_min         -1.089
_refine_diff_density_rms         0.177
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.003(8)
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1040
_refine_ls_number_reflns         25871
_refine_ls_number_restraints     182
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.1694
_refine_ls_R_factor_gt           0.0918
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1057P)^2^+18.0217P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2065
_refine_ls_wR_factor_ref         0.2552
_reflns_number_gt                12984
_reflns_number_total             25871
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt31265d.txt
_cod_data_source_block           1217newintabs
_cod_original_cell_volume        6934.3(11)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7022039