Li17Ag3Sn6: A Polar Intermetallic π-System with Carbonate-like [AgSn3]11- Anions and Trefoil Aromatic [Ag2Sn3]6- Layers
Corina Lupu; Craig Downie; Arnold M. Guloy; Thomas A. Albright; Jiang-Gao Mao; Journal of the American Chemical Society 126 (2004) 4386–4397; doi:10.1021/ja038868n

data_4112388
_publ_section_title
;
 Li17Ag3Sn6: A Polar Intermetallic \p-System with Carbonate-like
 [AgSn3]11- Anions and Trefoil Aromatic [Ag2Sn3]6- Layers
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              4386
_journal_page_last               4397
_journal_paper_doi               10.1021/ja038868n
_journal_volume                  126
_journal_year                    2004
_chemical_formula_sum            'Ag3 Li17 Sn6'
_chemical_formula_weight         1153.73
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           157
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'P 3 -2'
_symmetry_space_group_name_H-M   'P 3 1 m'
_atom_sites_solution_hydrogens   No
_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            1
_cell_length_a                   8.063(3)
_cell_length_b                   8.063(3)
_cell_length_c                   8.510(4)
_cell_measurement_reflns_used    1600
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      28.034
_cell_measurement_theta_min      2.393
_cell_volume                     479.1(3)
_computing_cell_refinement       'Siemens SMART Software (Siemens, 1996)'
_computing_data_collection       'Siemens SMART Software (Siemens, 1996)'
_computing_data_reduction        'Siemens SMART Software (Siemens, 1996)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device       'Siemens SMART CCD'
_diffrn_measurement_method       CCD
_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  0.0561
_diffrn_reflns_av_sigmaI/netI    0.0302
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            2972
_diffrn_reflns_theta_full        28.03
_diffrn_reflns_theta_max         28.03
_diffrn_reflns_theta_min         2.39
_exptl_absorpt_coefficient_mu    10.640
_exptl_absorpt_correction_T_max  0.8154
_exptl_absorpt_correction_T_min  0.5677
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    3.999
_exptl_crystal_description       plates
_exptl_crystal_F_000             492
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.800
_refine_diff_density_min         -1.740
_refine_diff_density_rms         0.332
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.3(2)
_refine_ls_extinction_coef       0.0008(4)
_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   1.145
_refine_ls_hydrogen_treatment    No
_refine_ls_matrix_type           full
_refine_ls_number_parameters     31
_refine_ls_number_reflns         801
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.144
_refine_ls_R_factor_all          0.0508
_refine_ls_R_factor_gt           0.0446
_refine_ls_shift/su_max          0.071
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0645P)^2^+5.0465P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0977
_refine_ls_wR_factor_ref         0.1020
_reflns_number_gt                690
_reflns_number_total             801
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja038868nsi20031003_121807.cif
_cod_data_source_block           P31m
_cod_original_cell_volume        479.1(4)
_cod_database_code               4112388