Bis(μ-<i>N</i>-<i>tert</i>-butyl-2-{<i>N</i>-[2-(dimethylamino)ethyl]-<i>N</i>-methylamino}ethanaminato)dilithium(I)
Chrzanowski, Lars S. von; Lutz, Martin; Spek, Anthony L.; Acta Crystallographica Section E 63 (2007) m722–m724; doi:10.1107/S1600536807006587

data_2212647
_publ_section_title
Bis(\m-<i>N</i>-<i>tert</i>-butyl-2-{<i>N</i>-[2-(dimethylamino)ethyl]-<i>N</i>-methylamino}ethanaminato)dilithium(I)
_journal_coeditor_code           NC2027
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m722
_journal_page_last               m724
_journal_paper_doi               10.1107/S1600536807006587
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Li2 (C11 H26 N3)2]'
_chemical_formula_moiety         'C22 H52 Li2 N6'
_chemical_formula_sum            'C22 H52 Li2 N6'
_chemical_formula_weight         414.58
_chemical_name_systematic
;
Bis(\m-N-tert-Butyl-2-{N-[2-(dimethylamino)ethyl]-N-
methylamino}ethanaminato)dilithium(I)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 112.5155(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.3016(2)
_cell_length_b                   9.62960(10)
_cell_length_c                   20.2624(2)
_cell_measurement_reflns_used    54860
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.53
_cell_measurement_theta_min      1.02
_cell_volume                     2758.05(6)
_computing_cell_refinement
'DENZO (Version 1.11.0; Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1999)'
_computing_data_reduction        'DENZO and SORTAV (Blessing, 1987)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0914
_diffrn_reflns_av_sigmaI/netI    0.0407
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            41056
_diffrn_reflns_theta_full        25.69
_diffrn_reflns_theta_max         25.69
_diffrn_reflns_theta_min         3.40
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.059
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            brownish
_exptl_crystal_density_diffrn    0.998
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             928
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.432
_refine_diff_density_min         -0.262
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     312
_refine_ls_number_reflns         5184
_refine_ls_number_restraints     52
_refine_ls_restrained_S_all      1.111
_refine_ls_R_factor_all          0.0577
_refine_ls_R_factor_gt           0.0506
_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^)+(0.0719P)^2^+0.8231P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1391
_refine_ls_wR_factor_ref         0.1460
_reflns_number_gt                4396
_reflns_number_total             5184
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            nc2027.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2212647
_cod_database_fobs_code          2212647