Synthesis and crystal structure of NaMgFe(MoO~4~)~3~
Mhiri, Manel; Badri, Abdessalem; Ben Amara, Mongi; Acta Crystallographica Section E 72 (2016) 864–867; doi:10.1107/S205698901600829X

data_2241698
_publ_section_title
;
 Synthesis and crystal structure of NaMgFe(MoO~4~)~3~
;
_journal_coeditor_code           BR2259
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              864
_journal_page_last               867
_journal_paper_doi               10.1107/S205698901600829X
_journal_volume                  72
_journal_year                    2016
_chemical_formula_sum            'Fe Mg Mo3 Na O12'
_chemical_formula_weight         582.97
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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-2014/7
_cell_angle_alpha                80.240(10)
_cell_angle_beta                 83.55(2)
_cell_angle_gamma                80.22(3)
_cell_formula_units_Z            2
_cell_length_a                   6.900(4)
_cell_length_b                   6.9280(10)
_cell_length_c                   11.0550(10)
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_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      11.41
_cell_measurement_theta_min      9.11
_cell_volume                     511.3(3)
_computing_cell_refinement
;
CAD-4 Express (Enraf--Nonius, 1994)
;
_computing_data_collection
;
CAD-4 Express (Enraf--Nonius, 1994)
;
_computing_data_reduction
;
XCAD4 (Harms & Wocadlo, 1995)
;
_computing_molecular_graphics
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DIAMOND (Brandenburg & Putz, 1999)
;
_computing_publication_material
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WinGX publication routines (Farrugia, 2012)
;
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;
SHELXL-2014/7 (Sheldrick, 201)
;
_computing_structure_solution
;
SIR92 (Altomare <i>et al.</i>,  1993)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Enraf--Nonius TurboCAD-4'
_diffrn_measurement_method       'non-profiled \w/2\t scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0140
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_diffrn_reflns_limit_l_min       -1
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.965
_diffrn_reflns_theta_min         3.007
_diffrn_standards_decay_%        1.056
_diffrn_standards_interval_time  120
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    5.148
_exptl_absorpt_correction_T_max  0.6952
_exptl_absorpt_correction_T_min  0.4783
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
;
(North <i>et al.</i>,  1968)
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    3.786
_exptl_crystal_description       prism
_exptl_crystal_F_000             542
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.468
_refine_diff_density_min         -1.601
_refine_ls_extinction_coef       0.0074(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL-2014/7 (Sheldrick 2015)
;
_refine_ls_goodness_of_fit_ref   1.188
_refine_ls_matrix_type           full
_refine_ls_number_parameters     168
_refine_ls_number_reflns         2983
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.187
_refine_ls_R_factor_all          0.0265
_refine_ls_R_factor_gt           0.0250
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0308P)^2^+2.3858P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0676
_refine_ls_wR_factor_ref         0.0682
_reflns_number_gt                2850
_reflns_number_total             2983
_reflns_threshold_expression     'I > 2\s(I)'
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