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_4307155
_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           46
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'I -2c 2'
_symmetry_space_group_name_H-M   'I 2 c 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                90.00
_cell_formula_units_Z            12
_cell_length_a                   7.0810(10)
_cell_length_b                   12.252(2)
_cell_length_c                   8.6990(10)
_cell_measurement_temperature    293(2)
_cell_volume                     754.69(18)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.965
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0442
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            5556
_diffrn_reflns_theta_full        34.45
_diffrn_reflns_theta_max         34.45
_diffrn_reflns_theta_min         2.87
_exptl_absorpt_coefficient_mu    19.764
_exptl_crystal_density_diffrn    7.169
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1416
_refine_diff_density_max         4.253
_refine_diff_density_min         -3.437
_refine_diff_density_rms         0.442
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.03(7)
_refine_ls_extinction_coef       0.00412(15)
_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   1.022
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     49
_refine_ls_number_reflns         5556
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0477
_refine_ls_R_factor_gt           0.0371
_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^)+(0.0409P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0739
_refine_ls_wR_factor_ref         0.0787
_reflns_number_gt                4722
_reflns_number_total             5556
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic061691osi20060907_025540.cif
_cod_data_source_block           super_scagsn
_cod_database_code               4307155