High-Pressure Synthesis and Superconductivity of the Laves Phase Compound Ca(Al,Si)2 Composed of Truncated Tetrahedral Cages Ca@(Al,Si)12
Masashi Tanaka; Shuai Zhang; Kei Inumaru; Shoji Yamanaka; Inorganic Chemistry 52 (2013) 6039–6045; doi:10.1021/ic400395n

data_4334905
_publ_contact_author_address
'Hiroshima University, Higashi-Hiroshima Japan'
_publ_contact_author_email       syamana@hiroshima-u.ac.jp
_publ_contact_author_name        'Shoji Yamanaka'
_publ_section_title
;
 High-Pressure Synthesis and Superconductivity of the Laves Phase Compound
 Ca(Al,Si)2 Composed of Truncated Tetrahedral Cages Ca@(Al,Si)12
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6039
_journal_page_last               6045
_journal_paper_doi               10.1021/ic400395n
_journal_volume                  52
_journal_year                    2013
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'Al1 Ca1 Si1'
_chemical_formula_sum            'Al Ca Si'
_chemical_formula_weight         95.44
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           227
_symmetry_cell_setting           cubic
_symmetry_Int_Tables_number      227
_symmetry_space_group_name_Hall  '-F 4vw 2vw 3'
_symmetry_space_group_name_H-M   'F d -3 m :2'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_date             2013-02-01T16:42:48-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   7.754(5)
_cell_length_b                   7.754(5)
_cell_length_c                   7.754(5)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    293
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_measurement_wavelength     0.71073
_cell_volume                     466.2(5)
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Giacovazzo et al, 1997)'
_diffrn_ambient_temperature      293
_diffrn_detector_area_resol_mean 'not relevant'
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device_type  'Rigakau CCD Mercury'
_diffrn_measurement_method       'phi and kai scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0664
_diffrn_reflns_av_unetI/netI     0.0228
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            829
_diffrn_reflns_theta_full        27.13
_diffrn_reflns_theta_max         27.13
_diffrn_reflns_theta_min         4.55
_exptl_absorpt_coefficient_mu    3.175
_exptl_absorpt_correction_T_max  0.530
_exptl_absorpt_correction_T_min  0.530
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'Rigaku CrystalClear'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.719
_exptl_crystal_description       prism
_exptl_crystal_F_000             378
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.222
_refine_diff_density_min         -0.297
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.15
_refine_ls_matrix_type           full
_refine_ls_number_parameters     4
_refine_ls_number_reflns         39
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.15
_refine_ls_R_factor_all          0.0287
_refine_ls_R_factor_gt           0.0202
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0286P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0528
_refine_ls_wR_factor_ref         0.0546
_reflns_number_gt                27
_reflns_number_total             39
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic400395n_si_001.cif
_cod_data_source_block           struct
_cod_original_sg_symbol_H-M      'F d -3 m'
_cod_original_formula_sum        'Al1 Ca1 Si1'
_cod_database_code               4334905