Approximant Phases and an Icosahedral Quasicrystal in the Ca-Au-Ga System: The Influence of Size of Gallium versus Indium
Qisheng Lin; John D. Corbett; Inorganic Chemistry 47 (2008) 7651–7659; doi:10.1021/ic800694j

data_4305717
_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
;
Approximant Phases and an Icosahedral Quasicrystal in the Ca-Au-Ga
System: The Influence of Size of Gallium versus Indium
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7651
_journal_page_last               7659
_journal_paper_doi               10.1021/ic800694j
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety         'Au96.56 Ca24 Ga55.44'
_chemical_formula_sum            'Au12.07 Ca3 Ga6.93'
_chemical_formula_weight         2981.42
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           204
_symmetry_cell_setting           cubic
_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                   14.7594(6)
_cell_length_b                   14.7594(6)
_cell_length_c                   14.7594(6)
_cell_measurement_reflns_used    2416
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.7
_cell_measurement_theta_min      3.9
_cell_volume                     3215.2(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'BRUKER APEX CCD'
_diffrn_measurement_method       '\w scans'
_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  0.0780
_diffrn_reflns_av_sigmaI/netI    0.0310
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            10195
_diffrn_reflns_theta_full        28.31
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         1.95
_exptl_absorpt_coefficient_mu    121.999
_exptl_absorpt_correction_T_max  0.0110
_exptl_absorpt_correction_T_min  0.0009
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   X-shape
_exptl_crystal_colour            silver
_exptl_crystal_density_diffrn    12.318
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'irregular block'
_exptl_crystal_F_000             9829
_exptl_crystal_size_max          0.058
_exptl_crystal_size_mid          0.045
_exptl_crystal_size_min          0.037
_refine_diff_density_max         4.006
_refine_diff_density_min         -2.195
_refine_diff_density_rms         0.678
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_matrix_type           full
_refine_ls_number_parameters     64
_refine_ls_number_reflns         740
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0505
_refine_ls_R_factor_gt           0.0443
_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^)+(0.0746P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1118
_refine_ls_wR_factor_ref         0.1153
_reflns_number_gt                631
_reflns_number_total             740
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic800694j-file001_3.cif
_cod_data_source_block           crystal_3
_cod_database_code               4305717