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_4135226
_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_absolute_configuration ad
_chemical_formula_moiety         'C19 H35 Li N2'
_chemical_formula_sum            'C19 H35 Li N2'
_chemical_formula_weight         298.43
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 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             '29-Jan-01 T11:10:07-00:00'
_audit_creation_method           'XD routine XDCIF'
_cell_angle_alpha                90
_cell_angle_beta                 119.36(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.123(3)
_cell_length_b                   9.381(2)
_cell_length_c                   12.241(3)
_cell_measurement_reflns_used    9008
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      51.9405
_cell_measurement_theta_min      2.3385
_cell_volume                     1813.8(8)
_computing_cell_refinement       'SAINT V8.30C'
_computing_data_collection       'APEX2 v2012.2'
_computing_data_reduction        'SAINT V8.30C'
_computing_molecular_graphics    'Volkov et al, (2006)'
_computing_publication_material  'Volkov et al, (2006)'
_computing_structure_refinement  'Volkov et al, (2006)'
_computing_structure_solution
'SHELXT(G.M.Sheldrick,Acta Cryst.(2015)A71,3-8)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker Smart APEX II Ultra'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0166
_diffrn_reflns_av_unetI/netI     0.0159
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            94761
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         52.187
_diffrn_reflns_theta_min         1.909
_diffrn_source                   'BRUKER Rotating Anode'
_exptl_absorpt_coefficient_mu    0.062
_exptl_absorpt_correction_T_max  0.7503
_exptl_absorpt_correction_T_min  0.7286
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.093
_exptl_crystal_description       needle
_exptl_crystal_F_000             664
_exptl_crystal_size_max          0.110
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.198
_refine_diff_density_min         -0.142
_refine_diff_density_rms         0.026
_refine_ls_abs_structure_details
;
 Flack x determined using 7548 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.24(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.36
_refine_ls_matrix_type           full
_refine_ls_number_parameters     322
_refine_ls_number_reflns         19929
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.029
_refine_ls_R_factor_gt           0.029
_refine_ls_shift/su_max          0.00279
_refine_ls_weighting_details
;
        calc w2 = 1/[s^2^(Fo^2^)]
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.034
_reflns_number_gt                17165
_reflns_number_total             20355
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja0c06035_si_002.cif
_cod_data_source_block           Spaten
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               4135226