Structural characterization and bonding properties of lithium naphthalene radical anion, [Li+(TMEDA)2][C10H8˙−], and lithium naphthalene dianion [(Li+TMEDA)2C10H8−2]
Melero, Cristóbal; Guijarro, Albert; Yus, Miguel; Dalton Transactions  (2009) 1286–; doi:10.1039/b821119c

data_7000547
_publ_section_title
;
 Structural characterization and bonding properties of lithium
 naphthalene radical anion, [Li+(TMEDA)2][C10H8&#x02D9;&#x2212;], and
 lithium naphthalene dianion [(Li+TMEDA)2C10H8&#x2212;2]
;
_journal_issue                   8
_journal_name_full               'Dalton Transactions'
_journal_page_first              1286
_journal_paper_doi               10.1039/b821119c
_journal_year                    2009
_chemical_formula_moiety         'C22 H40 Li N4'
_chemical_formula_sum            'C22 H40 Li N4'
_chemical_formula_weight         367.52
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 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                 107.232(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.6106(19)
_cell_length_b                   9.2603(11)
_cell_length_c                   16.937(2)
_cell_measurement_reflns_used    2641
_cell_measurement_temperature    173(1)
_cell_measurement_theta_max      24.8
_cell_measurement_theta_min      2.5
_cell_volume                     2338.5(5)
_computing_cell_refinement       'Bruker SMART V5.625'
_computing_data_collection       'Bruker SMART V5.625'
_computing_data_reduction        'Bruker SAINT V6.28A'
_computing_molecular_graphics    'SHELXTL Rel. 6.12/V (Siemens, 1996)'
_computing_publication_material  'SHELX-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(1)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0262
_diffrn_reflns_av_sigmaI/netI    0.0226
_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       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            9464
_diffrn_reflns_theta_full        24.98
_diffrn_reflns_theta_max         24.98
_diffrn_reflns_theta_min         2.52
_exptl_absorpt_coefficient_mu    0.061
_exptl_absorpt_correction_T_max  0.976
_exptl_absorpt_correction_T_min  0.895
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker/Siemens SADABS V2.03'
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.044
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             812
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.4
_refine_diff_density_max         0.616
_refine_diff_density_min         -0.236
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     127
_refine_ls_number_reflns         2057
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          0.0823
_refine_ls_R_factor_gt           0.0699
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1461P)^2^+2.0075P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2165
_refine_ls_wR_factor_ref         0.2348
_reflns_number_gt                1673
_reflns_number_total             2057
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            b821119c.txt
_cod_data_source_block           Compound_1
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7000547