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_4135227
_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         'C22 H44 Li2 N2'
_chemical_formula_sum            'C22 H44 Li2 N2'
_chemical_formula_weight         350.47
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -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             '20-Jan-01 T15:23:48-00:00'
_audit_creation_method           'XD routine XDCIF'
_cell_angle_alpha                114.52(3)
_cell_angle_beta                 95.98(2)
_cell_angle_gamma                91.19(2)
_cell_formula_units_Z            2
_cell_length_a                   8.389(2)
_cell_length_b                   11.624(2)
_cell_length_c                   13.213(3)
_cell_measurement_reflns_used    8785
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      52.062
_cell_measurement_theta_min      2.4475
_cell_volume                     1163.0(5)
_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 1.000
_diffrn_measured_fraction_theta_max 0.997
_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  0.0294
_diffrn_reflns_av_unetI/netI     0.0116
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            305156
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         52.174
_diffrn_reflns_theta_min         1.707
_diffrn_source                   'INCOATEC Microsource'
_exptl_absorpt_correction_T_max  0.7503
_exptl_absorpt_correction_T_min  0.6846
_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    1.001
_exptl_crystal_description       needle
_exptl_crystal_F_000             392
_exptl_crystal_size_max          0.430
_exptl_crystal_size_mid          0.291
_exptl_crystal_size_min          0.132
_refine_diff_density_max         0.119
_refine_diff_density_min         -0.119
_refine_diff_density_rms         0.018
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.817
_refine_ls_matrix_type           full
_refine_ls_number_parameters     775
_refine_ls_number_reflns         25152
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.022
_refine_ls_R_factor_gt           0.022
_refine_ls_shift/su_max          0.00027
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
        calc w2 = 1/[s^2^(Fo^2^)]
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.017
_reflns_number_gt                21738
_reflns_number_total             26659
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja0c06035_si_003.cif
_cod_data_source_block           Ik1
_cod_database_code               4135227