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_7004287
_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         'C40 H72 Li4 N4'
_chemical_formula_sum            'C40 H72 Li4 N4'
_chemical_formula_weight         636.78
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                88.6961(7)
_cell_angle_beta                 89.1097(8)
_cell_angle_gamma                74.9462(6)
_cell_formula_units_Z            2
_cell_length_a                   10.2596(1)
_cell_length_b                   10.7254(2)
_cell_length_c                   19.3963(3)
_cell_measurement_reflns_used    62207
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      22.72
_cell_measurement_theta_min      1.02
_cell_volume                     2060.45(5)
_computing_cell_refinement       HKL2000
_computing_data_collection       'Nonius COLLECT'
_computing_data_reduction        'HKL2000, SortAV'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1114
_diffrn_reflns_av_sigmaI/netI    0.0497
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            36961
_diffrn_reflns_theta_full        22.65
_diffrn_reflns_theta_max         22.65
_diffrn_reflns_theta_min         1.05
_exptl_absorpt_coefficient_mu    0.058
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.026
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'triangular block'
_exptl_crystal_F_000             704
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.575
_refine_diff_density_min         -0.360
_refine_diff_density_rms         0.047
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     471
_refine_ls_number_reflns         5465
_refine_ls_number_restraints     49
_refine_ls_restrained_S_all      1.129
_refine_ls_R_factor_all          0.0824
_refine_ls_R_factor_gt           0.0648
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0998P)^2^+1.2260P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1839
_refine_ls_wR_factor_ref         0.1977
_reflns_number_gt                4131
_reflns_number_total             5465
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            b805092a.txt
_cod_data_source_block           s3190a
_cod_database_code               7004287