Mg and Zn disorder in Mg~1.59(1)~Zn~1.41(1)~Sb~2~
Xia, Sheng-Qing; King, Paul; Bobev, Svilen; Acta Crystallographica Section E 62 (2006) i184–i186; doi:10.1107/S1600536806029953

data_2210402
_publ_section_title
;
 Mg and Zn disorder in Mg~1.59(1)~Zn~1.41(1)~Sb~2~
;
_journal_coeditor_code           WM2027
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i184
_journal_page_last               i186
_journal_paper_doi               10.1107/S1600536806029953
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'Mg1.59 Zn1.41 Sb2'
_chemical_formula_structural     'Mg1.59 Zn1.41 Sb2'
_chemical_formula_sum            'Mg1.59 Sb2 Zn1.41'
_chemical_formula_weight         374.32
_chemical_name_systematic
;
magnesium zinc diantimony
;
_space_group_IT_number           164
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-P 3 2"'
_symmetry_space_group_name_H-M   'P -3 m 1'
_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                120.00
_cell_formula_units_Z            1
_cell_length_a                   4.3966(9)
_cell_length_b                   4.3966(9)
_cell_length_c                   7.171(3)
_cell_measurement_reflns_used    1294
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      26.06
_cell_measurement_theta_min      2.84
_cell_volume                     120.05(6)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'XP in SHELXTL'
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 2001)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART APEX'
_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  0.0226
_diffrn_reflns_av_sigmaI/netI    0.0103
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            1294
_diffrn_reflns_theta_full        26.06
_diffrn_reflns_theta_max         26.06
_diffrn_reflns_theta_min         2.84
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    18.111
_exptl_absorpt_correction_T_max  0.482
_exptl_absorpt_correction_T_min  0.287
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    5.180
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'irregular fragment'
_exptl_crystal_F_000             163.3
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.369
_refine_diff_density_min         -0.688
_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
_refine_ls_number_parameters     10
_refine_ls_number_reflns         118
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.287
_refine_ls_R_factor_all          0.0116
_refine_ls_R_factor_gt           0.0113
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.017P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0284
_refine_ls_wR_factor_ref         0.0287
_reflns_number_gt                117
_reflns_number_total             118
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wm2027.cif
_cod_data_source_block           I
_cod_original_cell_volume        120.04(6)
_cod_database_code               2210402
_cod_database_fobs_code          2210402