Solid-state and solution structures of hetero-aggregates formed between nBuLi and NCN pincer aryl lithium
Chase, Preston A.; Lutz, Martin; Spek, Anthony L.; Gossage, Robert A.; van Koten, Gerard; Dalton Transactions  (2008) 5783–5790; doi:10.1039/b805092a

data_7004289
_publ_section_title
;
 Solid-state and solution structures of hetero-aggregates formed
 between nBuLi and NCN pincer aryl lithium
;
_journal_issue                   42
_journal_name_full               'Dalton Transactions'
_journal_page_first              5783
_journal_page_last               5790
_journal_paper_doi               10.1039/b805092a
_journal_year                    2008
_chemical_formula_moiety         'C24 H38 Li2 N4'
_chemical_formula_sum            'C24 H38 Li2 N4'
_chemical_formula_weight         396.46
_chemical_name_systematic
;
?
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 102.196(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            12
_cell_length_a                   41.945(2)
_cell_length_b                   10.4363(4)
_cell_length_c                   17.8074(5)
_cell_measurement_reflns_used    19344
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      21.00
_cell_measurement_theta_min      1.99
_cell_volume                     7619.3(5)
_computing_cell_refinement       Peakref
_computing_data_collection       'Nonius COLLECT'
_computing_data_reduction        'Pixel15, Sadabs'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SHELXD
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0651
_diffrn_reflns_av_sigmaI/netI    0.0508
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            42242
_diffrn_reflns_theta_full        21.01
_diffrn_reflns_theta_max         21.01
_diffrn_reflns_theta_min         1.69
_exptl_absorpt_coefficient_mu    0.060
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.44
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.037
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2592
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.51
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.317
_refine_diff_density_min         -0.223
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     838
_refine_ls_number_reflns         8191
_refine_ls_number_restraints     1176
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0878
_refine_ls_R_factor_gt           0.0706
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0960P)^2^+5.5250P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1681
_refine_ls_wR_factor_ref         0.1823
_reflns_number_gt                6888
_reflns_number_total             8191
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            b805092a.txt
_cod_data_source_block           s3709a
_cod_original_cell_volume        7619.4(5)
_cod_original_sg_symbol_H-M      'P 2/c'
_cod_database_code               7004289