Tetrakis(μ~3~-phenoxo-acetonitrilelithium), a tetrameric lithium aryloxide with a cubane core
Tombul, Mustafa; Errington, R. John; Coxall, Robert A.; Clegg, William; Acta Crystallographica Section E 59 (2003) m137–m139; doi:10.1107/S1600536803004318

data_2201802
_publ_section_title
;
 Tetrakis(\m~3~-phenoxo-acetonitrilelithium), a tetrameric lithium
 aryloxide with a cubane core
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m137
_journal_page_last               m139
_journal_paper_doi               10.1107/S1600536803004318
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          '[Li4 (C6 H5 O)4 (C2 H3 N)4]'
_chemical_formula_moiety         'C32 H32 Li4 N4 O4'
_chemical_formula_sum            'C32 H32 Li4 N4 O4'
_chemical_formula_weight         564.38
_chemical_name_systematic
;
Tetrakis(\m~3~-phenoxo-acetonitrilelithium)
;
_space_group_IT_number           88
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.1961(19)
_cell_length_b                   14.1961(19)
_cell_length_c                   15.869(2)
_cell_measurement_reflns_used    6123
_cell_measurement_temperature    160(2)
_cell_measurement_theta_max      28.6
_cell_measurement_theta_min      1.9
_cell_volume                     3198.1(7)
_computing_cell_refinement       'local programs'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  'SHELXTL and local programs'
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 2001)'
_diffrn_ambient_temperature      160(2)
_diffrn_detector_area_resol_mean 8.192
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.937
_diffrn_measurement_device_type  'Bruker SMART 1K CCD'
_diffrn_measurement_method       'narrow-frame \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0399
_diffrn_reflns_av_sigmaI/netI    0.0209
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            9983
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         28.6
_diffrn_reflns_theta_min         1.9
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.076
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.172
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1184
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.193
_refine_diff_density_min         -0.171
_refine_ls_extinction_coef       0.0022(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXTL
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     102
_refine_ls_number_reflns         1918
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.113
_refine_ls_R_factor_all          0.0513
_refine_ls_R_factor_gt           0.0416
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0353P)^2^+1.6883P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0958
_refine_ls_wR_factor_ref         0.1017
_reflns_number_gt                1645
_reflns_number_total             1918
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt6241.cif
_cod_data_source_block           I
_cod_original_cell_volume        3198.0(7)
_cod_original_sg_symbol_H-M      'I 41/a'
_cod_database_code               2201802
_cod_database_fobs_code          2201802