New homo- and hetero-alkali metal alkoxide cages; crystal structures of [Me2N(CH2)2OLi]8 and [{Me2N(CH2)2O}12Li8K6]O
Philip C. Andrews; Jonathan G. MacLellan; Robert E. Mulvey; Peter J. Nichols; J. Chem. Soc., Dalton Trans.  (2002) 1651–1655; doi:10.1039/b110708a

data_7011341
_publ_section_title
;
 New homo- and hetero-alkali metal alkoxide cages; crystal structures
 of [Me2N(CH2)2OLi]8 and [{Me2N(CH2)2O}12Li8K6]O
;
_journal_issue                   8
_journal_name_full               'J. Chem. Soc., Dalton Trans.'
_journal_page_first              1651
_journal_page_last               1655
_journal_paper_doi               10.1039/b110708a
_journal_year                    2002
_chemical_formula_sum            'C60 H140 K6 Li8 N12 O15'
_chemical_formula_weight         1559.96
_space_group_IT_number           148
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_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                120.00
_cell_formula_units_Z            3
_cell_length_a                   14.895(2)
_cell_length_b                   14.895(2)
_cell_length_c                   36.505(7)
_cell_measurement_temperature    293(2)
_cell_volume                     7014.0(19)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_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  0.0774
_diffrn_reflns_av_sigmaI/netI    0.0689
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            26025
_diffrn_reflns_theta_full        28.27
_diffrn_reflns_theta_max         28.27
_diffrn_reflns_theta_min         3.21
_exptl_absorpt_coefficient_mu    0.334
_exptl_crystal_density_diffrn    1.108
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2526
_refine_diff_density_max         0.527
_refine_diff_density_min         -0.333
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.970
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     184
_refine_ls_number_reflns         3848
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.970
_refine_ls_R_factor_all          0.1899
_refine_ls_R_factor_gt           0.0844
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1777P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2358
_refine_ls_wR_factor_ref         0.3012
_reflns_number_gt                1600
_reflns_number_total             3848
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b110708a.txt
_cod_data_source_block           jon2
_cod_original_cell_volume        7014(2)
_cod_database_code               7011341