New Stannide ScAgSn: Determination of the Superstructure via Two-Dimensional 45Sc Solid State NMR
C. Peter Sebastian; Long Zhang; Constanze Fehse; Rolf-Dieter Hoffmann; Hellmut Eckert; Rainer Pöttgen; Inorganic Chemistry 46 (2007) 771–779; doi:10.1021/ic061691o

data_4307156
_publ_section_title
;
New Stannide ScAgSn: Determination of the Superstructure via
Two-Dimensional 45Sc Solid State NMR
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              771
_journal_page_last               779
_journal_paper_doi               10.1021/ic061691o
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'Ag Sc Sn'
_chemical_formula_weight         271.52
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           189
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P -6 -2'
_symmetry_space_group_name_H-M   'P -6 2 m'
_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                   7.082(2)
_cell_length_b                   7.082(2)
_cell_length_c                   4.3390(10)
_cell_measurement_temperature    293(2)
_cell_volume                     188.47(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.949
_diffrn_measured_fraction_theta_max 0.949
_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  0.1284
_diffrn_reflns_av_sigmaI/netI    0.0635
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            1938
_diffrn_reflns_theta_full        34.80
_diffrn_reflns_theta_max         34.80
_diffrn_reflns_theta_min         3.32
_exptl_absorpt_coefficient_mu    19.786
_exptl_crystal_density_diffrn    7.177
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             354
_refine_diff_density_max         3.026
_refine_diff_density_min         -2.803
_refine_diff_density_rms         0.498
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.1(5)
_refine_ls_extinction_coef       0.037(6)
_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   1.332
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     14
_refine_ls_number_reflns         321
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.332
_refine_ls_R_factor_all          0.0578
_refine_ls_R_factor_gt           0.0569
_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^)+(0.0000P)^2^+9.4319P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1260
_refine_ls_wR_factor_ref         0.1264
_reflns_number_gt                315
_reflns_number_total             321
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic061691osi20060907_025607.cif
_cod_data_source_block           subcell_scagsn
_cod_database_code               4307156