High Pressure Synthesis and Superconductivity of the Ternary Compounds Mg(Mg1-xAlx)Si with the Anticotunnite Structure
Shidong Ji; Masashi Tanaka; Shuai Zhang; Shoji Yamanaka; Inorganic Chemistry 51 (2012) 10300–10305; doi:10.1021/ic301296u

data_4330510
_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 Ternary Compounds
 Mg(Mg1-xAlx)Si with the Anticotunnite Structure
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10300
_journal_page_last               10305
_journal_paper_doi               10.1021/ic301296u
_journal_volume                  51
_journal_year                    2012
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         '(Al0.45 Mg0.55) Mg1 Si1'
_chemical_formula_sum            'Al0.45 Mg1.55 Si'
_chemical_formula_weight         77.91
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_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             2012-08-25T13:54:10-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.9242(2)
_cell_length_b                   4.1380(1)
_cell_length_c                   7.9618(2)
_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                     228.124(10)
_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    'SHELXS-86 (Sheldrick, 1986)'
_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  'Brucker SMART CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Bruker TXS fine-focus rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.034
_diffrn_reflns_av_unetI/netI     0.0111
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            7800
_diffrn_reflns_theta_full        28.17
_diffrn_reflns_theta_max         28.17
_diffrn_reflns_theta_min         3.9
_exptl_absorpt_coefficient_mu    1.173
_exptl_absorpt_correction_T_max  0.889
_exptl_absorpt_correction_T_min  0.889
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'APEX II CCD'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.269
_exptl_crystal_description       prism
_exptl_crystal_F_000             154
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.294
_refine_diff_density_min         -0.312
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_matrix_type           full
_refine_ls_number_parameters     19
_refine_ls_number_reflns         318
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.0214
_refine_ls_R_factor_gt           0.0162
_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^)+(0.0000P)^2^+0.2515P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0297
_refine_ls_wR_factor_ref         0.0329
_reflns_number_gt                281
_reflns_number_total             318
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic301296u_si_001.cif
_cod_data_source_block           struct
_cod_original_cell_volume        228.12(1)
_cod_original_formula_sum        'Al0.45 Mg1.55 Si1'
_cod_database_code               4330510