Insight into the Bonding and Aggregation of Alkyllithiums by Experimental Charge Density Studies and Energy Decomposition Analyses.
Münch, Annika; Knauer, Lena; Ott, Holger; Sindlinger, Christian; Herbst-Irmer, Regine; Strohmann, Carsten; Stalke, Dietmar; Journal of the American Chemical Society  (2020) –; doi:10.1021/jacs.0c06035

data_4135228
_publ_section_title
;
 Insight into the Bonding and Aggregation of Alkyllithiums by Experimental
 Charge Density Studies and Energy Decomposition Analyses.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.0c06035
_journal_year                    2020
_chemical_formula_moiety         'C26 H54 Li4 N2'
_chemical_formula_sum            'C26 H54 Li4 N2'
_chemical_formula_weight         422.47
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_date             '27-May-20 T08:55:07-00:00'
_audit_creation_method           'XD routine XDCIF'
_cell_angle_alpha                90
_cell_angle_beta                 126.51(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.246(3)
_cell_length_b                   9.093(2)
_cell_length_c                   17.511(2)
_cell_measurement_reflns_used    9859
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.4945
_cell_measurement_theta_min      2.2795
_cell_volume                     2847.0(11)
_computing_molecular_graphics    'Volkov et al, (2006)'
_computing_publication_material  'Volkov et al, (2006)'
_computing_structure_refinement  'Volkov et al, (2006)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker Smart APEX II Quazar'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0262
_diffrn_reflns_av_unetI/netI     0.0083
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       48
_diffrn_reflns_limit_h_min       -48
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            292240
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         50.652
_diffrn_reflns_theta_min         2.280
_diffrn_source                   'INCOATEC Microsource'
_exptl_absorpt_coefficient_mu    0.054
_exptl_absorpt_correction_T_max  0.7500
_exptl_absorpt_correction_T_min  0.7065
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS-2016/2
_exptl_crystal_colour            colourless
_exptl_crystal_description       plate
_exptl_crystal_F_000             944
_exptl_crystal_size_max          0.700
_exptl_crystal_size_mid          0.700
_exptl_crystal_size_min          0.270
_refine_diff_density_max         0.211
_refine_diff_density_min         -0.119
_refine_diff_density_rms         0.02
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   5.763
_refine_ls_matrix_type           full
_refine_ls_number_parameters     347
_refine_ls_number_reflns         14854
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.023
_refine_ls_R_factor_gt           0.023
_refine_ls_shift/su_max          0.01128
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;    calc w2 = q/[s^2^(Fo^2^) + (0.01 P)^2^ + 0.09 P + 0.00 + 0.00 sin(th)]
     where P = (0.3333 Fo^2^ + 0.6667 Fc^2^)
           q = exp(0.7481[sin(th)/lambda]^2^)
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.04
_reflns_number_gt                13324
_reflns_number_total             15325
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja0c06035_si_004.cif
_cod_data_source_block           IDK2
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4135228
_shelx_estimated_absorpt_t_min   0.963
_shelx_estimated_absorpt_t_max   0.986