Reactivity of 1,3-Disubstituted Indoles with Lithium Compounds: Substituents and Solvents Effects on Coordination and Reactivity of Resulting 1,3-Disubstituted-2-Indolyl Lithium Complexes
Guo, Liping; Wang, Shaowu; Wei, Yun; Zhou, Shuangliu; Zhu, Xiancui; Mu, Xiaolong; Inorganic Chemistry  (2017) –; doi:10.1021/acs.inorgchem.7b00179

data_4345854
_publ_section_title
;
 Reactivity of 1,3-Disubstituted Indoles with Lithium Compounds:
 Substituents and Solvents Effects on Coordination and Reactivity of
 Resulting 1,3-Disubstituted-2-Indolyl Lithium Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_paper_doi               10.1021/acs.inorgchem.7b00179
_journal_year                    2017
_chemical_formula_moiety         'C56 H58 Li2 N4'
_chemical_formula_sum            'C56 H58 Li2 N4'
_chemical_formula_weight         800.94
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                95.932(3)
_cell_angle_beta                 108.865(2)
_cell_angle_gamma                109.445(3)
_cell_formula_units_Z            2
_cell_length_a                   11.015(2)
_cell_length_b                   14.728(3)
_cell_length_c                   16.770(3)
_cell_measurement_reflns_used    1245
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      19.83
_cell_measurement_theta_min      2.19
_cell_volume                     2358.8(8)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2008)'
_computing_publication_material  'SHELXTL (Bruker, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXTL (Bruker, 2008)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0327
_diffrn_reflns_av_unetI/netI     0.0481
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            18469
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.998
_diffrn_reflns_theta_min         1.509
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.065
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.98
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2008'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.128
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             856
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.121
_refine_diff_density_min         -0.139
_refine_diff_density_rms         0.028
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     555
_refine_ls_number_reflns         9168
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.1324
_refine_ls_R_factor_gt           0.0593
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.05P)^2^+0.55P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1187
_refine_ls_wR_factor_ref         0.1462
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5162
_reflns_number_total             9168
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic7b00179_si_003.cif
_cod_data_source_block           complex_1
_cod_original_cell_volume        2358.7(8)
_cod_database_code               4345854
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.991
_shelx_estimated_absorpt_t_max   0.992
_shelx_res_checksum              2697
_shelx_hkl_checksum              42764