Development of an Icosahedral Quasicrystal and Two Approximants in the Ca-Au-Sn System: Syntheses and Structural Analyses
Qisheng Lin; John D. Corbett; Inorganic Chemistry 49 (2010) 10436–10444; doi:10.1021/ic101356n

data_4317014
_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 an Icosahedral Quasicrystal and Two Approximants in the
 Ca-Au-Sn System: Syntheses and Structural Analyses
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10436
_journal_page_last               10444
_journal_paper_doi               10.1021/ic101356n
_journal_volume                  49
_journal_year                    2010
_chemical_formula_sum            'Au115.29 Ca24 Sn34.81'
_chemical_formula_weight         27802.26
_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'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   15.131(1)
_cell_length_b                   15.131(1)
_cell_length_c                   15.131(1)
_cell_measurement_reflns_used    803
_cell_measurement_temperature    293
_cell_measurement_theta_max      28.24
_cell_measurement_theta_min      1.96
_cell_volume                     3464.2(4)
_computing_cell_refinement       unknown
_computing_data_collection       unknown
_computing_data_reduction        unknown
_computing_molecular_graphics    unknown
_computing_structure_solution    unknown
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device       'SMART APEX II'
_diffrn_radiation_monochromator  unknown
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0903
_diffrn_reflns_av_sigmaI/netI    0.045
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            15204
_diffrn_reflns_theta_full        28.32
_diffrn_reflns_theta_max         28.32
_diffrn_reflns_theta_min         1.9
_exptl_absorpt_coefficient_mu    128.961
_exptl_absorpt_correction_T_max  0.083
_exptl_absorpt_correction_T_min  0.032
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
'Jana2006  (Petricek, Dusek & Palatinus, 2000)'
_exptl_crystal_colour            silver
_exptl_crystal_density_diffrn    13.3292
_exptl_crystal_F_000             11328
_exptl_crystal_size_max          0.029
_exptl_crystal_size_mid          0.024
_exptl_crystal_size_min          0.019
_refine_diff_density_max         2.92
_refine_diff_density_min         -4.06
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    1.27
_refine_ls_goodness_of_fit_ref   1.18
_refine_ls_number_constraints    14
_refine_ls_number_parameters     57
_refine_ls_number_reflns         767
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0665
_refine_ls_R_factor_gt           0.0326
_refine_ls_shift/su_max          0.0002
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/(\s^2^(I)+0.0004I^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0576
_refine_ls_wR_factor_ref         0.0659
_reflns_number_gt                526
_reflns_number_total             767
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            ic101356n_si_002_1.cif
_cod_data_source_block           crystal_1
_cod_database_code               4317014