Quinoline Ring C−H Bond Activation in Bis(3,5-di-tert-butylsalicylidene)-8-aminoquinoline Bis(trimethylsilyl)amido Lanthanide Complexes
Han, Fubin; Li, Bangyu; Zhang, Yong; Wang, Yaorong; Shen, Qi; Organometallics 29 (2010) 3467–; doi:10.1021/om100282f

data_4066083
_publ_section_title
;
 Quinoline Ring C&#x2212;H Bond Activation in
 Bis(3,5-di-tert-butylsalicylidene)-8-aminoquinoline
 Bis(trimethylsilyl)amido Lanthanide Complexes
;
_journal_issue                   15
_journal_name_full               Organometallics
_journal_page_first              3467
_journal_paper_doi               10.1021/om100282f
_journal_volume                  29
_journal_year                    2010
_chemical_formula_moiety         'C52 H61 N4 O3 Y, C4 H8 O'
_chemical_formula_sum            'C56 H69 N4 O4 Y'
_chemical_formula_weight         951.06
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 102.816(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.0285(17)
_cell_length_b                   17.7408(19)
_cell_length_c                   22.471(3)
_cell_measurement_reflns_used    23451
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     5453.2(11)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_detector_area_resol_mean 14.63
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0661
_diffrn_reflns_av_sigmaI/netI    0.1633
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            33401
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         3.02
_exptl_absorpt_coefficient_mu    1.115
_exptl_absorpt_correction_T_max  0.654
_exptl_absorpt_correction_T_min  0.380
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.158
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2016
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.80
_exptl_crystal_size_min          0.38
_refine_diff_density_max         1.245
_refine_diff_density_min         -0.715
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     558
_refine_ls_number_reflns         10129
_refine_ls_number_restraints     11
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.1147
_refine_ls_R_factor_gt           0.0906
_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^)+(0.1597P)^2^+1.1822P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2506
_refine_ls_wR_factor_ref         0.2725
_reflns_number_gt                7525
_reflns_number_total             10129
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om100282f_si_001.cif
_cod_data_source_block           complexl
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4066083