Li~0.5~Al~0.5~Mg~2~(MoO~4~)~3~
Ennajeh, Ines; Zid, Mohamed Faouzi; Driss, Ahmed; Acta Crystallographica Section E 69 (2013) i54–i55; doi:10.1107/S1600536813022046

data_2238572
_publ_section_title
;
 Li~0.5~Al~0.5~Mg~2~(MoO~4~)~3~
;
_journal_coeditor_code           WM2760
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i54
_journal_page_last               i55
_journal_paper_doi               10.1107/S1600536813022046
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'Li0.5 Al0.5 Mg2 (Mo O4)3'
_chemical_formula_moiety         'Al0.50 Li0.50 Mg2 (Mo O3)4'
_chemical_formula_sum            'Al0.5 Li0.5 Mg2 Mo3 O12'
_chemical_formula_weight         545.40
_chemical_name_systematic
;
Lithium aluminium dimagnesium tetrakismolybdate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                96.032(7)
_cell_angle_beta                 106.743(8)
_cell_angle_gamma                101.824(9)
_cell_formula_units_Z            2
_cell_length_a                   6.8555(7)
_cell_length_b                   8.2910(9)
_cell_length_c                   9.5760(9)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      10
_cell_volume                     502.28(9)
_computing_cell_refinement
'CAD-4 EXPRESS (Duisenberg, 1992; Mac\'i\<cek & Yordanov, 1992)'
_computing_data_collection
'CAD-4 EXPRESS (Duisenberg, 1992; Mac\'i\<cek & Yordanov, 1992)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1998)'
_computing_publication_material  'WinGX (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_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  0.0138
_diffrn_reflns_av_sigmaI/netI    0.0150
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            3450
_diffrn_reflns_theta_full        26.97
_diffrn_reflns_theta_max         26.97
_diffrn_reflns_theta_min         2.26
_diffrn_standards_decay_%        1.1
_diffrn_standards_interval_time  120
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    3.916
_exptl_absorpt_correction_T_max  0.6483
_exptl_absorpt_correction_T_min  0.5197
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North <i>et al.</i>, 1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    3.606
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             508
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.566
_refine_diff_density_min         -0.811
_refine_ls_extinction_coef       0.0123(4)
_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   1.286
_refine_ls_matrix_type           full
_refine_ls_number_parameters     164
_refine_ls_number_reflns         2187
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.286
_refine_ls_R_factor_all          0.0212
_refine_ls_R_factor_gt           0.0208
_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^)+(0.0096P)^2^+2.5823P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0532
_refine_ls_wR_factor_ref         0.0534
_reflns_number_gt                2150
_reflns_number_total             2187
_reflns_threshold_expression     I>2s\s(I)
_cod_data_source_file            wm2760.cif
_cod_data_source_block           I
_cod_original_cell_volume        502.27(9)
_cod_original_formula_sum        'Al0.50 Li0.50 Mg2 Mo3 O12'
_cod_database_code               2238572
_cod_database_fobs_code          2238572