Development of the Ca-Au-In Icosahedral Quasicrystal and Two Crystalline Approximants: Practice via Pseudogap Electronic Tuning
Qisheng Lin; John D. Corbett; Journal of the American Chemical Society 129 (2007) 6789–6797; doi:10.1021/ja069143x

data_4109448
_publ_contact_author_address
;Dept. of Chem.
Iowa State University
Ames, IA, 50011
;
_publ_contact_author_email       jcorbett@iastate.edu
_publ_contact_author_name        'John D. Corbett'
_publ_section_title
;
 Development of the Ca-Au-In Icosahedral Quasicrystal and Two Crystalline
 Approximants: Practice via Pseudogap Electronic Tuning
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              6789
_journal_page_last               6797
_journal_paper_doi               10.1021/ja069143x
_journal_volume                  129
_journal_year                    2007
_chemical_formula_sum            'Au12.2 Ca3 In6.3'
_chemical_formula_weight         3239.2
_chemical_melting_point          554.3
_space_group_IT_number           204
_symmetry_cell_setting           cubic
_symmetry_Int_Tables_number      204
_symmetry_space_group_name_Hall  '-I 2 2 3'
_symmetry_space_group_name_H-M   'I m -3'
_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                   15.152(2)
_cell_length_b                   15.152(2)
_cell_length_c                   15.152(2)
_cell_measurement_reflns_used    999
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.7
_cell_measurement_theta_min      2.7
_cell_volume                     3478.6(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0741
_diffrn_reflns_av_sigmaI/netI    0.0365
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            10483
_diffrn_reflns_theta_full        28.19
_diffrn_reflns_theta_max         28.19
_diffrn_reflns_theta_min         1.90
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              'Smart Apex CCD'
_exptl_absorpt_coefficient_mu    111.185
_exptl_absorpt_correction_T_max  0.562
_exptl_absorpt_correction_T_min  0.135
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Metallic
_exptl_crystal_density_diffrn    12.374
_exptl_crystal_description       irregular
_exptl_crystal_F_000             10639
_exptl_crystal_size_max          0.68
_exptl_crystal_size_mid          0.55
_exptl_crystal_size_min          0.37
_refine_diff_density_max         5.726
_refine_diff_density_min         -4.301
_refine_diff_density_rms         0.666
_refine_ls_extinction_coef       0
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_matrix_type           full
_refine_ls_number_parameters     56
_refine_ls_number_reflns         797
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0614
_refine_ls_R_factor_gt           0.0498
_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^)+(0.0488P)^2^+656.9539P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1136
_refine_ls_wR_factor_ref         0.1180
_reflns_number_gt                670
_reflns_number_total             797
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja069143xsi20070226_043025.cif
_cod_data_source_block           Im3_1/1
_cod_original_cell_volume        3478.6(7)
_cod_database_code               4109448