Synthèse et étude structrale de lyonsite-type (Na~0,4~,Li~0,6~)(Fe,Li~2~)(MoO~4~)~3~
Souilem, Amira; Zid, Mohamed Faouzi; Driss, Ahmed; Acta Crystallographica Section E 71 (2015) 597–601; doi:10.1107/S2056989015008737

data_2240693
_publ_section_title
;
 Synth\`ese et \'etude structrale de lyonsite-type
 (Na~0,4~,Li~0,6~)(Fe,Li~2~)(MoO~4~)~3~
;
_journal_coeditor_code           HB7397
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              597
_journal_page_last               601
_journal_paper_doi               10.1107/S2056989015008737
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          '(Na0.4 Li0.6) (Fe Li2) (Mo O4)3'
_chemical_formula_moiety         'Fe Li2.60 Mo3 Na0.40 O12'
_chemical_formula_structural     '(Na0.4 Li0.6) (Fe Li2) (Mo O4)3'
_chemical_formula_sum            'Fe Li2.6 Mo3 Na0.4 O12'
_chemical_formula_weight         562.91
_chemical_name_systematic
;
Sodium lithium iron(III) trimolybdate
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_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            4
_cell_length_a                   5.1358(7)
_cell_length_b                   10.5687(9)
_cell_length_c                   17.606(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      11
_cell_volume                     955.63(19)
_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 & 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 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0226
_diffrn_reflns_av_sigmaI/netI    0.0245
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            2321
_diffrn_reflns_theta_full        26.95
_diffrn_reflns_theta_max         26.95
_diffrn_reflns_theta_min         2.25
_diffrn_standards_decay_%        1.3
_diffrn_standards_interval_time  120
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    5.413
_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    3.913
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1041
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.516
_refine_diff_density_min         -0.603
_refine_ls_extinction_coef       0.0030(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.156
_refine_ls_matrix_type           full
_refine_ls_number_parameters     101
_refine_ls_number_reflns         1091
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.156
_refine_ls_R_factor_all          0.0259
_refine_ls_R_factor_gt           0.0227
_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^)+(0.0221P)^2^+2.5918P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0554
_refine_ls_wR_factor_ref         0.0563
_reflns_number_gt                1017
_reflns_number_total             1091
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb7397sup1.cf
_cod_data_source_block           I
_cod_original_cell_volume        955.61(19)
_cod_original_sg_symbol_Hall     '-P 2 ac 2n'
_cod_original_formula_sum        'Fe Li2.60 Mo3 Na0.40 O12'
_cod_database_code               2240693
_cod_database_fobs_code          2240693