MgAuGa and MgAu~2~Ga: first representatives of the Mg‒Au‒Ga system
Smetana, Volodymyr; Corbett, John D.; Miller, Gordon J.; Acta Crystallographica Section C 70 (2014) 355–358; doi:10.1107/S205322961400566X

data_2019455
_publ_section_title
;
 MgAuGa and MgAu~2~Ga: first representatives of the Mg--Au--Ga system
;
_journal_coeditor_code           KU3126
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              355
_journal_page_last               358
_journal_paper_doi               10.1107/S205322961400566X
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'Mg Au Ga'
_chemical_formula_moiety         'Au Ga Mg'
_chemical_formula_sum            'Au Ga Mg'
_chemical_formula_weight         291.00
_chemical_name_systematic
;
Magnesium gold gallium
;
_space_group_IT_number           189
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P -6 -2'
_symmetry_space_group_name_H-M   'P -6 2 m'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   7.3682(5)
_cell_length_b                   7.3682(5)
_cell_length_c                   3.3738(3)
_cell_measurement_reflns_used    2837
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      39.52
_cell_measurement_theta_min      5.54
_cell_volume                     158.63(2)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2006)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       \w
_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  0.0712
_diffrn_reflns_av_sigmaI/netI    0.0443
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            2837
_diffrn_reflns_theta_full        39.52
_diffrn_reflns_theta_max         39.52
_diffrn_reflns_theta_min         5.54
_exptl_absorpt_coefficient_mu    81.825
_exptl_absorpt_correction_T_max  0.001
_exptl_absorpt_correction_T_min  0.000
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(Blessing, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    9.139
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'irregular fragment'
_exptl_crystal_F_000             366
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.09
_refine_diff_density_max         2.587
_refine_diff_density_min         -2.058
_refine_ls_abs_structure_details 'Flack (1983), with 163 Friedel pairs'
_refine_ls_abs_structure_Flack   0.02(5)
_refine_ls_extinction_coef       0.0086(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_matrix_type           full
_refine_ls_number_parameters     14
_refine_ls_number_reflns         388
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0441
_refine_ls_R_factor_gt           0.0317
_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^)+(0.0308P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0651
_refine_ls_wR_factor_ref         0.0692
_reflns_number_gt                313
_reflns_number_total             388
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ku3126sup1.cif
_cod_data_source_block           I
_cod_database_code               2019455
_cod_database_fobs_code          2019455