β-Li~0.37~Na~0.63~Fe(MoO~4~)~2~
Souilem, Amira; Zid, Mohamed Faouzi; Driss, Ahmed; Acta Crystallographica Section E 70 (2014) i9–i10; doi:10.1107/S1600536814000646

data_2239035
_publ_section_title
;
 \b-Li~0.37~Na~0.63~Fe(MoO~4~)~2~
;
_journal_coeditor_code           VN2079
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i9
_journal_page_last               i10
_journal_paper_doi               10.1107/S1600536814000646
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'Li0.37 Na0.63 Fe (Mo O4)2'
_chemical_formula_moiety         'Fe Mo2 O8, 0.63(Na), 0.37(Li)'
_chemical_formula_sum            'Fe Li0.37 Mo2 Na0.63 O8'
_chemical_formula_weight         392.78
_chemical_name_systematic
;
Lithium/sodium iron(III) bis[orthomolybdate(VI)]
;
_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                91.060(6)
_cell_angle_beta                 110.933(9)
_cell_angle_gamma                105.661(9)
_cell_formula_units_Z            2
_cell_length_a                   6.8860(8)
_cell_length_b                   7.2560(9)
_cell_length_c                   7.3786(9)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      11
_cell_volume                     328.84(7)
_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    '<i>DIAMOND</i> (Brandenburg & Putz, 1999)'
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0147
_diffrn_reflns_av_sigmaI/netI    0.0177
_diffrn_reflns_limit_h_max       8
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_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            2838
_diffrn_reflns_theta_full        26.96
_diffrn_reflns_theta_max         26.96
_diffrn_reflns_theta_min         2.94
_diffrn_standards_decay_%        1.3
_diffrn_standards_interval_time  120
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    5.975
_exptl_absorpt_correction_T_max  0.4884
_exptl_absorpt_correction_T_min  0.2855
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North <i>et al.</i>, 1968)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    3.967
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             364
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.229
_refine_diff_density_min         -0.582
_refine_ls_extinction_coef       0.0119(9)
_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   1.187
_refine_ls_matrix_type           full
_refine_ls_number_parameters     112
_refine_ls_number_reflns         1431
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.187
_refine_ls_R_factor_all          0.0204
_refine_ls_R_factor_gt           0.0195
_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^)+(0.0210P)^2^+0.8764P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0510
_refine_ls_wR_factor_ref         0.0514
_reflns_number_gt                1380
_reflns_number_total             1431
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            vn2079sup1.cf
_cod_data_source_block           I
_cod_original_cell_volume        328.83(7)
_cod_database_code               2239035
_cod_database_fobs_code          2239035