Sc~2~MgGa~2~ and Y~2~MgGa~2~
Sahlberg, Martin; Andersson, Yvonne; Acta Crystallographica Section C 65 (2009) i7–i8; doi:10.1107/S0108270109000766

data_2016995
_publ_section_title
;
 Sc~2~MgGa~2~ and Y~2~MgGa~2~
;
_journal_coeditor_code           BD3001
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              i7
_journal_page_last               i8
_journal_paper_doi               10.1107/S0108270109000766
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'Sc2 Mg Ga2'
_chemical_formula_moiety         'Ga2 Mg Sc2'
_chemical_formula_sum            'Ga2 Mg Sc2'
_chemical_formula_weight         253.67
_chemical_name_systematic
;
Scandium magnesium gallide
;
_space_group_IT_number           127
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4 2ab'
_symmetry_space_group_name_H-M   'P 4/m b m'
_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            2
_cell_length_a                   7.1577(10)
_cell_length_b                   7.1577(10)
_cell_length_c                   3.9166(8)
_cell_measurement_reflns_used    503
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.0445
_cell_measurement_theta_min      4.026
_cell_volume                     200.66(6)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2007)'
_computing_publication_material
'SHELXL97 (Sheldrick, 2008) and publCIF (Westrip, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker APEXI'
_diffrn_measurement_method       'profile data from \w scan'
_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  0.0685
_diffrn_reflns_av_sigmaI/netI    0.0286
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            2538
_diffrn_reflns_theta_full        27.93
_diffrn_reflns_theta_max         27.93
_diffrn_reflns_theta_min         4.03
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    16.431
_exptl_absorpt_correction_T_max  0.52
_exptl_absorpt_correction_T_min  0.20
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'
_exptl_crystal_colour            grey
_exptl_crystal_density_diffrn    4.198
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             232
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.843
_refine_diff_density_min         -0.725
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.156
_refine_ls_matrix_type           full
_refine_ls_number_parameters     11
_refine_ls_number_reflns         154
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.156
_refine_ls_R_factor_all          0.0360
_refine_ls_R_factor_gt           0.0279
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0361P)^2^+0.5388P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0668
_refine_ls_wR_factor_ref         0.0689
_reflns_number_gt                135
_reflns_number_total             154
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bd3001.cif
_cod_data_source_block           I
_cod_database_code               2016995
_cod_database_fobs_code          2016995