Reactivity of 3-Imino-Functionalized Indoles with Rare-Earth-Metal Amides: Unexpected Substituent Effects on C‒H Activation Pathways and Assembly of Rare-Earth-Metal Complexes
Zhu, Xiancui; Li, Yang; Wei, Yun; Wang, Shaowu; Zhou, Shuangliu; Zhang, Lijun; Organometallics 35 (2016) 1838–; doi:10.1021/acs.organomet.6b00221

data_4088594
_publ_section_title
;
 Reactivity of 3-Imino-Functionalized Indoles with Rare-Earth-Metal
 Amides: Unexpected Substituent Effects on C--H Activation Pathways and
 Assembly of Rare-Earth-Metal Complexes
;
_journal_issue                   11
_journal_name_full               Organometallics
_journal_page_first              1838
_journal_paper_doi               10.1021/acs.organomet.6b00221
_journal_volume                  35
_journal_year                    2016
_chemical_formula_sum            'C98 H140 Cl4 Er4 Li2 N14 O2 Si4'
_chemical_formula_weight         2483.32
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_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                84.2600(10)
_cell_angle_beta                 63.945(7)
_cell_angle_gamma                78.768(10)
_cell_formula_units_Z            1
_cell_length_a                   14.7238(17)
_cell_length_b                   15.744(3)
_cell_length_c                   16.633(3)
_cell_measurement_reflns_used    8768
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.88
_cell_measurement_theta_min      1.32
_cell_volume                     3397.1(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      113(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       'phi and omega scans'
_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  0.0408
_diffrn_reflns_av_sigmaI/netI    0.0554
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            43610
_diffrn_reflns_theta_full        27.88
_diffrn_reflns_theta_max         27.88
_diffrn_reflns_theta_min         1.32
_exptl_absorpt_coefficient_mu    2.600
_exptl_absorpt_correction_T_max  0.6519
_exptl_absorpt_correction_T_min  0.5513
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.214
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1244
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_platon_squeeze_details
;
;
_refine_diff_density_max         1.824
_refine_diff_density_min         -1.882
_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     593
_refine_ls_number_reflns         16125
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0434
_refine_ls_R_factor_gt           0.0373
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0397P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0850
_refine_ls_wR_factor_ref         0.0888
_reflns_number_gt                13851
_reflns_number_total             16125
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om6b00221_si_002.cif
_cod_data_source_block           shelxl
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4088594