Interpenetrating Networks of Three-Dimensional Penrose Tiles in CaAu3Ga, the Structurally Simplest Cubic Approximant of an Icosahedral Quasicrystal
Qisheng Lin; John D. Corbett; Inorganic Chemistry 47 (2008) 3462–3464; doi:10.1021/ic800087q

data_4304964
_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
;
Interpenetrating Networks of Three-Dimensional Penrose Tiles in CaAu3Ga,
the Structurally Simplest Cubic Approximant of an Icosahedral Quasicrystal
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3462
_journal_page_last               3464
_journal_paper_doi               10.1021/ic800087q
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'Au3.13 Ca Ga0.87'
_chemical_formula_weight         717.72
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           205
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-P 2ac 2ab 3'
_symmetry_space_group_name_H-M   'P a -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                   9.1022(4)
_cell_length_b                   9.1022(4)
_cell_length_c                   9.1022(4)
_cell_measurement_temperature    273(2)
_cell_volume                     754.12(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_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  0.0621
_diffrn_reflns_av_sigmaI/netI    0.0263
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            4232
_diffrn_reflns_theta_full        28.15
_diffrn_reflns_theta_max         28.15
_diffrn_reflns_theta_min         3.88
_exptl_absorpt_coefficient_mu    128.775
_exptl_absorpt_correction_T_max  0.00123
_exptl_absorpt_correction_T_min  0.00016
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_density_diffrn    12.643
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2355
_refine_diff_density_max         2.360
_refine_diff_density_min         -2.699
_refine_diff_density_rms         0.551
_refine_ls_extinction_coef       0.00048(12)
_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   1.135
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     18
_refine_ls_number_reflns         308
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.135
_refine_ls_R_factor_all          0.0321
_refine_ls_R_factor_gt           0.0303
_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^)+(0.0399P)^2^+35.0407P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0793
_refine_ls_wR_factor_ref         0.0806
_reflns_number_gt                296
_reflns_number_total             308
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic800087q-file001_3.cif
_cod_data_source_block           CaAu3.13Ga0.87
_cod_database_code               4304964