The 1/1 and 2/1 approximants in the Sc-Mg-Zn quasicrystal system: triacontahedral clusters as fundamental building blocks.
Lin, Qisheng; Corbett, John D; Journal of the American Chemical Society 128 (2006) 13268–13273; doi:10.1021/ja063897u

data_4101359
_publ_section_title
;
 The 1/1 and 2/1 approximants in the Sc-Mg-Zn quasicrystal system:
 triacontahedral clusters as fundamental building blocks.
;
_journal_issue                   40
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              13268
_journal_page_last               13273
_journal_paper_doi               10.1021/ja063897u
_journal_volume                  128
_journal_year                    2006
_chemical_formula_sum            'Mg0.18 Sc3 Zn17.73'
_chemical_formula_weight         1298.08
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           204
_symmetry_space_group_name_Hall  '-I 2 2 3'
_symmetry_space_group_name_H-M   'I m -3'
_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            8
_cell_length_a                   13.8629(16)
_cell_length_b                   13.8629(16)
_cell_length_c                   13.8629(16)
_cell_measurement_temperature    293(2)
_cell_volume                     2664.2(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_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  0.0475
_diffrn_reflns_av_sigmaI/netI    0.0242
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            8391
_diffrn_reflns_theta_full        28.21
_diffrn_reflns_theta_max         28.21
_diffrn_reflns_theta_min         2.08
_exptl_absorpt_coefficient_mu    32.606
_exptl_crystal_density_diffrn    6.473
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4776
_refine_diff_density_max         3.153
_refine_diff_density_min         -1.363
_refine_diff_density_rms         0.181
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     47
_refine_ls_number_reflns         613
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0320
_refine_ls_R_factor_gt           0.0264
_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^)+(0.0185P)^2^+53.1413P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0564
_refine_ls_wR_factor_ref         0.0580
_reflns_number_gt                549
_reflns_number_total             613
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja063897usi20060613_121704.cif
_cod_data_source_block           1/1_AC_Sc3Mg0.18(1)Zn17.73(3)
_cod_database_code               4101359