Electronic Tuning of Mg2Cu6Ga5. A Route to Crystalline Approximant and Quasicrystalline Phases
Qisheng Lin; John D. Corbett; Journal of the American Chemical Society 127 (2005) 12786–12787; doi:10.1021/ja0539645

data_4111937
_publ_section_title
;
 Electronic Tuning of Mg2Cu6Ga5. A Route to Crystalline Approximant and
 Quasicrystalline Phases
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12786
_journal_page_last               12787
_journal_paper_doi               10.1021/ja0539645
_journal_volume                  127
_journal_year                    2005
_chemical_formula_sum            'Cu10.5 Ga7.25 Mg0.17 Sc3'
_chemical_formula_weight         1311.42
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           204
_symmetry_space_group_name_Hall  '-I 2 2 3'
_symmetry_space_group_name_H-M   'I m -3'
_atom_sites_solution_hydrogens   geom
_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                   13.5005(4)
_cell_length_b                   13.5005(4)
_cell_length_c                   13.5005(4)
_cell_measurement_temperature    293(2)
_cell_volume                     2460.65(13)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0485
_diffrn_reflns_av_sigmaI/netI    0.0284
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            7695
_diffrn_reflns_theta_full        28.19
_diffrn_reflns_theta_max         28.19
_diffrn_reflns_theta_min         2.13
_exptl_absorpt_coefficient_mu    34.765
_exptl_absorpt_correction_type   empirical
_exptl_crystal_density_diffrn    7.080
_exptl_crystal_F_000             4753
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.06
_refine_diff_density_max         5.066
_refine_diff_density_min         -2.823
_refine_diff_density_rms         0.346
_refine_ls_extinction_coef       0.00042(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     48
_refine_ls_number_reflns         570
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0453
_refine_ls_R_factor_gt           0.0427
_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^)+(0.0353P)^2^+220.3697P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1026
_refine_ls_wR_factor_ref         0.1041
_reflns_number_gt                535
_reflns_number_total             570
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0539645rom20050623_050352.cif
_cod_data_source_block           im-3
_cod_original_formula_sum        'Cu10.50 Ga7.25 Mg0.17 Sc3'
_cod_database_code               4111937