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_7720038
_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         'C54 H77 Li2 N'
_chemical_formula_sum            'C54 H77 Li2 N'
_chemical_formula_weight         754.04
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_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                81.291(7)
_cell_angle_beta                 89.485(9)
_cell_angle_gamma                89.155(9)
_cell_formula_units_Z            4
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_cell_length_b                   13.5522(11)
_cell_length_c                   26.710(2)
_cell_measurement_reflns_used    10144
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.22
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_computing_cell_refinement       'CAP 43.121a'
_computing_data_collection       'CAP 43.121a'
_computing_data_reduction        'CAP 43.121a'
_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 0.981
_diffrn_measurement_device_type  'Rigaku OD Xcalibur E'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0769
_diffrn_reflns_av_unetI/netI     0.1284
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       16
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_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            75167
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.210
_diffrn_reflns_theta_min         2.167
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.060
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.854
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   'CAP 43.121a'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.075
_exptl_crystal_description       prism
_exptl_crystal_F_000             1656
_exptl_crystal_size_max          0.610
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.170
_refine_diff_density_max         0.399
_refine_diff_density_min         -0.413
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1209
_refine_ls_number_reflns         26322
_refine_ls_number_restraints     1528
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.1449
_refine_ls_R_factor_gt           0.0879
_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^)+(0.1329P)^2^+3.7336P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2620
_refine_ls_wR_factor_ref         0.2837
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14402
_reflns_number_total             26322
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt02800k2.cif
_cod_data_source_block           licarbiprnbu
_cod_original_cell_volume        4658.1(7)
_cod_database_code               7720038
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_min   0.965
_shelx_estimated_absorpt_t_max   0.990
_shelx_res_checksum              30283
_shelx_hkl_checksum              6651