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_4305718
_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         'Au456.88 Ca104 Ga187.20'
_chemical_formula_sum            'Au57.11 Ca13 Ga23.4'
_chemical_formula_weight         13401.49
_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_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                   23.9377(8)
_cell_length_b                   23.9377(8)
_cell_length_c                   23.9377(8)
_cell_measurement_reflns_used    2448
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      4.26
_cell_volume                     13716.6(8)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_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  0.2518
_diffrn_reflns_av_sigmaI/netI    0.1059
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            83761
_diffrn_reflns_theta_full        28.32
_diffrn_reflns_theta_max         28.32
_diffrn_reflns_theta_min         1.47
_exptl_absorpt_coefficient_mu    131.564
_exptl_absorpt_correction_T_max  0.0122
_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    12.979
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'irregular block'
_exptl_crystal_F_000             43978
_exptl_crystal_size_max          0.055
_exptl_crystal_size_mid          0.045
_exptl_crystal_size_min          0.030
_refine_diff_density_max         5.986
_refine_diff_density_min         -4.191
_refine_diff_density_rms         0.822
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_matrix_type           full
_refine_ls_number_parameters     333
_refine_ls_number_reflns         5622
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.1333
_refine_ls_R_factor_gt           0.0520
_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^)+(0.0011P)^2^+-556.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0977
_refine_ls_wR_factor_ref         0.1102
_reflns_number_gt                2521
_reflns_number_total             5622
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic800694j-file001_4.cif
_cod_data_source_block           crystal_4
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Cubic' changed to 'cubic' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_formula_sum        'Au57.11 Ca13 Ga23.40'
_cod_database_code               4305718