Structural Diversity of Lithium Neopentoxide Compounds
Timothy J. Boyle; Todd M. Alam; Kelly P. Peters; Mark A. Rodriguez; Inorganic Chemistry 40 (2001) 6281–6286; doi:10.1021/ic0106569

data_4320608
_publ_section_title
;
 Structural Diversity of Lithium Neopentoxide Compounds
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6281
_journal_page_last               6286
_journal_paper_doi               10.1021/ic0106569
_journal_volume                  40
_journal_year                    2001
_chemical_formula_sum            'C32 H68 Li4 O7'
_chemical_formula_weight         592.62
_chemical_name_common            Li4(ONep)4(THF)3
_chemical_name_systematic
; 
  Lithium Neo-pentoxide THF 
;
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                86.200(5)
_cell_angle_beta                 79.263(5)
_cell_angle_gamma                77.207(5)
_cell_formula_units_Z            2
_cell_length_a                   10.502(3)
_cell_length_b                   10.507(3)
_cell_length_c                   18.617(6)
_cell_measurement_temperature    168(2)
_cell_volume                     1967.5(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      168(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_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  0.0683
_diffrn_reflns_av_sigmaI/netI    0.0876
_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       11
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            8842
_diffrn_reflns_theta_full        23.35
_diffrn_reflns_theta_max         23.35
_diffrn_reflns_theta_min         1.99
_exptl_absorpt_coefficient_mu    0.066
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_density_diffrn    1.000
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             656
_refine_diff_density_max         0.922
_refine_diff_density_min         -0.359
_refine_diff_density_rms         0.057
_refine_ls_extinction_coef       0.000(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     401
_refine_ls_number_reflns         5658
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.1265
_refine_ls_R_factor_gt           0.0782
_refine_ls_shift/su_max          2.177
_refine_ls_shift/su_mean         0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1502P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2227
_refine_ls_wR_factor_ref         0.2524
_reflns_number_gt                3248
_reflns_number_total             5658
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0106569_2.cif
_cod_data_source_block           d:\frames\kp028\work2\kp028qq
_cod_original_cell_volume        1967.7(10)
_cod_database_code               4320608