Electrophilic lithium carbazolide as an efficient trap for organolithium species: complexes containing monomeric <i>n</i>-BuLi, <i>t</i>-BuLi and Me<sub>3</sub>SiCH<sub>2</sub>Li units.
Bogachev, Mikhail A.; Selikhov, Alexander N.; Cherkasov, Anton V.; Aysin, Rinat R.; Trifonov, Alexander A.; Dalton transactions (Cambridge, England : 2003) 55 (2026) 2452–2464; doi:10.1039/d5dt02800k

data_7720039
_publ_section_title
;
 Electrophilic lithium carbazolide as an efficient trap for organolithium
 species: complexes containing monomeric <i>n</i>-BuLi, <i>t</i>-BuLi and
 Me<sub>3</sub>SiCH<sub>2</sub>Li units.
;
_journal_issue                   6
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2452
_journal_page_last               2464
_journal_paper_doi               10.1039/d5dt02800k
_journal_volume                  55
_journal_year                    2026
_chemical_formula_moiety         'C57 H76 Li N'
_chemical_formula_sum            'C57 H76 Li N'
_chemical_formula_weight         782.12
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2025-06-14 deposited with the CCDC.	2025-12-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.565(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.7955(5)
_cell_length_b                   21.3653(7)
_cell_length_c                   17.8574(5)
_cell_measurement_reflns_used    11074
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.01
_cell_measurement_theta_min      2.48
_cell_volume                     4858.8(3)
_computing_cell_refinement       'CAP 42.49'
_computing_data_collection       'CAP 42.49'
_computing_data_reduction        'CAP 42.49'
_computing_structure_refinement  'SHELXL 2019/2'
_computing_structure_solution    'SHELXT 2018/2'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku OD Xcalibur E'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0402
_diffrn_reflns_av_unetI/netI     0.0361
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            42635
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.057
_diffrn_reflns_theta_min         2.103
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.060
_exptl_absorpt_correction_T_max  0.989
_exptl_absorpt_correction_T_min  0.976
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   'CAP 42.49'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.069
_exptl_crystal_description       plate
_exptl_crystal_F_000             1712
_exptl_crystal_size_max          0.580
_exptl_crystal_size_mid          0.410
_exptl_crystal_size_min          0.220
_refine_diff_density_max         0.513
_refine_diff_density_min         -0.672
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     758
_refine_ls_number_reflns         9595
_refine_ls_number_restraints     1070
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.1244
_refine_ls_R_factor_gt           0.0897
_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^)+(0.1368P)^2^+4.5221P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2455
_refine_ls_wR_factor_ref         0.2762
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6512
_reflns_number_total             9595
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt02800k2.cif
_cod_data_source_block           licarbtol
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7720039
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_min   0.966
_shelx_estimated_absorpt_t_max   0.987
_shelx_res_checksum              59183
_shelx_hkl_checksum              24386