##############################################################################
###                                                                        ###
###        Electronic paper (Acta Crystallographica Section E)             ###
###                                                                        ###
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#                                                                            #
# This CIF contains the data in a paper accepted for publication in Acta     #
# Crystallographica Section E. It conforms to the requirements of Notes      #
# for Authors for Section E, and has been peer reviewed under the auspices   #
# of the IUCr Commission on Journals.                                        #
#                                                                            #
# Full details of the Crystallographic Information File format               #
# are given in the paper "The Crystallographic Information File (CIF):       #
# a New Standard Archive File for Crystallography" by S. R. Hall, F. H.      #
# Allen and I. D. Brown [Acta Cryst. (1991), A47, 655-685].                  #
#                                                                            #
# The current version of the core CIF dictionary is obtainable from          #
# ftp://ftp.iucr.org/pub/cif_core.dic. The current version number is 2.1.    #
#                                                                            #
# Software is freely available for graphical display of the structure(s) in  #
# this CIF.  For information consult the CIF home page http://www.iucr.org/  #
# cif/home.html                                                              #
#                                                                            #
##############################################################################
                                             
data_I
_audit_creation_method     SHELXL97
_chemical_name_systematic
;
Sodium dimagnesium trivanadate
;
_chemical_name_common     ?
_chemical_formula_sum     'Mg2 Na O10 V3'
_chemical_formula_structural     'Na Mg2 V3 O10'
_chemical_formula_iupac     'Na Mg2 V3 O10'
_chemical_formula_weight     384.42
_chemical_melting_point     ?
_symmetry_cell_setting     triclinic
_symmetry_space_group_name_H-M     'P -1'
_symmetry_space_group_name_Hall     '-P 1'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x, -y, -z'
_cell_length_a     6.73690(10)
_cell_length_b     6.75530(10)
_cell_length_c     9.62220(10)
_cell_angle_alpha     104.3250(10)
_cell_angle_beta     100.6040(10)
_cell_angle_gamma     101.6960(10)
_cell_volume     402.625(9)
_cell_formula_units_Z     2
_cell_measurement_reflns_used     25
_cell_measurement_theta_min     1.46
_cell_measurement_theta_max     26.97
_cell_measurement_temperature     293(2)
_exptl_crystal_description     parallelepiped
_exptl_crystal_colour     brown
_exptl_crystal_size_max     0.4
_exptl_crystal_size_mid     0.07
_exptl_crystal_size_min     0.03
_exptl_crystal_density_diffrn     3.171
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     368
_exptl_absorpt_coefficient_mu     3.661
_exptl_absorpt_correction_type     psi-scan
_exptl_absorpt_process_details     '(North et al.,  1968)'
_exptl_absorpt_correction_T_min     0.871
_exptl_absorpt_correction_T_max     0.965
_exptl_special_details     ?
_diffrn_ambient_temperature     293(2)
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source     'fine-focus sealed tube'
_diffrn_radiation_monochromator     graphite
_diffrn_measurement_device_type     'Enraf--Nonius CAD-4'
_diffrn_measurement_method     ω/2θ
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     3118
_diffrn_reflns_av_R_equivalents     0.0487
_diffrn_reflns_av_sigmaI/netI     0.0615
_diffrn_reflns_theta_min     2.25
_diffrn_reflns_theta_max     26.96
_diffrn_reflns_theta_full     26.96
_diffrn_measured_fraction_theta_max     0.971
_diffrn_measured_fraction_theta_full     0.971
_diffrn_reflns_limit_h_min     -8
_diffrn_reflns_limit_h_max     8
_diffrn_reflns_limit_k_min     -8
_diffrn_reflns_limit_k_max     8
_diffrn_reflns_limit_l_min     -12
_diffrn_reflns_limit_l_max     12
_diffrn_standards_number     2
_diffrn_standards_interval_count     ?
_diffrn_standards_interval_time     120
_diffrn_standards_decay_%     0.4
loop_
    _diffrn_standard_refln_index_h
    _diffrn_standard_refln_index_k
    _diffrn_standard_refln_index_l
    1 -3 -4
    4 -3 -1
_refine_special_details
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_reflns_number_total     1712
_reflns_number_gt     1415
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0458
_refine_ls_R_factor_gt     0.0329
_refine_ls_wR_factor_gt     0.0899
_refine_ls_wR_factor_ref     0.0954
_refine_ls_goodness_of_fit_ref     1.058
_refine_ls_restrained_S_all     1.058
_refine_ls_number_reflns     1712
_refine_ls_number_parameters     146
_refine_ls_number_restraints     0
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
       'calc w = 1/[σ²(Fo²)+(0.0426P)²+0.4338P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary     difmap
_refine_ls_shift/su_max     0.000
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     0.731
_refine_diff_density_min     -1.181
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_extinction_coef     0.003(2)
_refine_ls_extinction_expression
                                  'Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^'
loop_
    _atom_type_symbol
    _atom_type_description
    _atom_type_scat_dispersion_real
    _atom_type_scat_dispersion_imag
    _atom_type_scat_source
    'Mg' 'Mg' 0.0490 0.0360
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'Na' 'Na' 0.0360 0.0250
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'O' 'O' 0.0110 0.0060
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'V' 'V' 0.3010 0.5290
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection
                'CAD-4 EXPRESS (Duisenberg, 1992; Macíček & Yordanov, 1992)'
_computing_cell_refinement
                'CAD-4 EXPRESS (Duisenberg, 1992; Macíček & Yordanov, 1992)'
_computing_data_reduction     'MolEN (Fair, 1990)'
_computing_structure_solution     'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics     'DIAMOND (Brandenburg, 1998)'
_computing_publication_material     'SHELXL97 (Sheldrick, 2008)'
loop_
    _atom_site_type_symbol
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_adp_type
    _atom_site_calc_flag
    _atom_site_refinement_flags
    _atom_site_occupancy
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    V V1 0.11192(10) 0.04819(10) 0.30906(7) 0.00700(18) Uani d . 1 . .
    V V2 0.23427(10) -0.33675(10) -0.04757(7) 0.00795(18) Uani d . 1 . .
    V V3 -0.22756(10) -0.42610(10) 0.38667(7) 0.00858(19) Uani d . 1 . .
    Mg Mg1 -0.20718(18) -0.18407(18) -0.01815(13) 0.0043(3) Uani d . 1 . .
    Mg Mg2 -0.76019(19) -0.4331(2) 0.29306(14) 0.0098(3) Uani d . 1 . .
    Na Na 0.6408(4) 0.0239(3) 0.3640(3) 0.0416(6) Uani d . 1 . .
    O O1 0.0677(4) 0.1930(5) 0.4803(3) 0.0156(6) Uani d . 1 . .
    O O2 0.2277(4) 0.2383(4) 0.2402(3) 0.0118(6) Uani d . 1 . .
    O O3 -0.2797(5) -0.6006(5) 0.4778(3) 0.0172(6) Uani d . 1 . .
    O O4 -0.1271(4) -0.0914(5) 0.2063(3) 0.0143(6) Uani d . 1 . .
    O O5 0.0972(4) -0.4778(4) -0.2430(3) 0.0118(6) Uani d . 1 . .
    O O6 0.2690(5) -0.1090(5) 0.3424(3) 0.0163(6) Uani d . 1 . .
    O O7 0.2151(4) -0.5009(4) 0.0627(3) 0.0130(6) Uani d . 1 . .
    O O8 -0.4437(4) -0.3693(5) 0.3187(3) 0.0159(6) Uani d . 1 . .
    O O9 0.4808(5) -0.2374(5) -0.0409(3) 0.0188(7) Uani d . 1 . .
    O O10 0.1292(4) -0.1322(4) 0.0086(3) 0.0116(5) Uani d . 1 . .
loop_
    _atom_site_aniso_label
    _atom_site_aniso_U_11
    _atom_site_aniso_U_22
    _atom_site_aniso_U_33
    _atom_site_aniso_U_12
    _atom_site_aniso_U_13
    _atom_site_aniso_U_23
    V1 0.0082(3) 0.0063(3) 0.0071(3) 0.0016(2) 0.0016(2) 0.0034(2)
    V2 0.0112(3) 0.0072(3) 0.0066(3) 0.0036(2) 0.0021(2) 0.0032(2)
    V3 0.0110(3) 0.0083(3) 0.0078(3) 0.0031(2) 0.0034(2) 0.0033(2)
    Mg1 0.0063(6) 0.0029(5) 0.0037(6) 0.0009(4) 0.0012(4) 0.0014(4)
    Mg2 0.0104(7) 0.0096(6) 0.0093(6) 0.0022(5) 0.0016(5) 0.0033(5)
    Na 0.0371(13) 0.0245(11) 0.0622(16) 0.0043(9) 0.0221(11) 0.0066(11)
    O1 0.0171(15) 0.0156(14) 0.0122(14) 0.0003(11) 0.0059(11) 0.0020(11)
    O2 0.0143(14) 0.0099(13) 0.0114(13) 0.0023(10) 0.0029(11) 0.0045(11)
    O3 0.0259(16) 0.0128(14) 0.0188(15) 0.0092(12) 0.0101(13) 0.0087(12)
    O4 0.0123(14) 0.0150(14) 0.0136(14) -0.0011(11) 0.0024(11) 0.0053(11)
    O5 0.0140(14) 0.0133(14) 0.0101(13) 0.0054(11) 0.0050(11) 0.0043(11)
    O6 0.0184(15) 0.0149(14) 0.0198(15) 0.0075(11) 0.0059(12) 0.0092(12)
    O7 0.0150(14) 0.0129(14) 0.0124(13) 0.0059(11) 0.0014(11) 0.0057(11)
    O8 0.0124(14) 0.0175(14) 0.0190(15) 0.0051(11) 0.0034(11) 0.0069(12)
    O9 0.0173(16) 0.0167(15) 0.0241(17) 0.0046(12) 0.0073(13) 0.0074(13)
    O10 0.0127(13) 0.0097(13) 0.0142(13) 0.0038(10) 0.0041(11) 0.0054(11)
_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
    _geom_bond_atom_site_label_1
    _geom_bond_atom_site_label_2
    _geom_bond_site_symmetry_2
    _geom_bond_distance
    _geom_bond_publ_flag
    V1 O4 . 1.672(3) y
    V1 O6 . 1.688(3) y
    V1 O2 . 1.704(3) y
    V1 O1 . 1.806(3) y
    V2 O9 . 1.643(3) y
    V2 O10 . 1.694(3) y
    V2 O7 . 1.717(3) y
    V2 O5 . 1.848(3) y
    V2 Mg1 . 3.3760(14) ?
    V2 Mg2 2_445 3.4044(14) ?
    V3 O8 . 1.642(3) y
    V3 O3 . 1.655(3) y
    V3 O1 2_556 1.757(3) y
    V3 O5 2_545 1.827(3) y
    V3 Na 1_455 3.380(2) ?
    V3 Na 1_445 3.582(2) ?
    Mg1 O9 1_455 2.020(3) ?
    Mg1 O4 . 2.028(3) ?
    Mg1 O2 2 2.049(3) ?
    Mg1 O7 2_545 2.051(3) ?
    Mg1 O10 2 2.069(3) ?
    Mg1 O10 . 2.178(3) ?
    Mg1 Mg2 2_445 3.1470(17) ?
    Mg1 Mg1 2 3.240(2) ?
    Mg1 V1 2 3.2839(13) ?
    Mg2 O8 . 2.043(3) ?
    Mg2 O6 1_455 2.082(3) ?
    Mg2 O7 1_455 2.117(3) ?
    Mg2 O3 2_446 2.120(3) ?
    Mg2 O2 1_445 2.132(3) ?
    Mg2 O5 2_445 2.156(3) ?
    Mg2 Mg1 2_445 3.1470(17) ?
    Mg2 V2 2_445 3.4044(14) ?
    Mg2 Na 1_455 3.492(3) ?
    Mg2 Na 2_556 3.575(3) ?
    Na O3 1_665 2.404(4) ?
    Na O6 . 2.435(4) ?
    Na O4 1_655 2.477(4) ?
    Na O8 1_655 2.509(4) ?
    Na O6 2_656 2.665(4) ?
    Na O1 1_655 2.771(4) ?
    Na V1 1_655 3.291(2) ?
    Na V3 1_655 3.380(2) ?
    Na V1 2_656 3.474(3) ?
    Na Mg2 1_655 3.492(3) ?
    Na Na 2_656 3.543(5) ?
    O1 V3 2_556 1.757(3) ?
    O1 Na 1_455 2.771(4) ?
    O2 Mg1 2 2.049(3) ?
    O2 Mg2 1_665 2.132(3) ?
    O3 Mg2 2_446 2.120(3) ?
    O3 Na 1_445 2.404(4) ?
    O4 Na 1_455 2.477(4) ?
    O5 V3 2_545 1.827(3) ?
    O5 Mg2 2_445 2.156(3) ?
    O6 Mg2 1_655 2.082(3) ?
    O6 Na 2_656 2.665(4) ?
    O7 Mg1 2_545 2.051(3) ?
    O7 Mg2 1_655 2.117(3) ?
    O8 Na 1_455 2.509(4) ?
    O9 Mg1 1_655 2.020(3) ?
    O10 Mg1 2 2.069(3) ?
loop_
    _geom_angle_atom_site_label_1
    _geom_angle_atom_site_label_2
    _geom_angle_atom_site_label_3
    _geom_angle_site_symmetry_1
    _geom_angle_site_symmetry_3
    _geom_angle
    _geom_angle_publ_flag
    O4 V1 O6 . . 112.10(15) ?
    O4 V1 O2 . . 113.54(14) ?
    O6 V1 O2 . . 111.46(14) ?
    O4 V1 O1 . . 104.42(14) ?
    O6 V1 O1 . . 110.07(14) ?
    O2 V1 O1 . . 104.72(14) ?
    O9 V2 O10 . . 107.80(14) ?
    O9 V2 O7 . . 110.35(15) ?
    O10 V2 O7 . . 111.25(14) ?
    O9 V2 O5 . . 107.91(14) ?
    O10 V2 O5 . . 107.49(13) ?
    O7 V2 O5 . . 111.87(13) ?
    O8 V3 O3 . . 109.72(15) ?
    O8 V3 O1 . 2_556 106.39(15) ?
    O3 V3 O1 . 2_556 106.04(14) ?
    O8 V3 O5 . 2_545 111.97(14) ?
    O3 V3 O5 . 2_545 111.02(14) ?
    O1 V3 O5 2_556 2_545 111.43(13) ?
    O9 Mg1 O4 1_455 . 96.22(13) ?
    O9 Mg1 O2 1_455 2 94.40(13) ?
    O4 Mg1 O2 . 2 168.05(13) ?
    O9 Mg1 O7 1_455 2_545 93.58(13) ?
    O4 Mg1 O7 . 2_545 100.80(12) ?
    O2 Mg1 O7 2 2_545 83.95(12) ?
    O9 Mg1 O10 1_455 2 100.55(13) ?
    O4 Mg1 O10 . 2 88.02(12) ?
    O2 Mg1 O10 2 2 84.66(12) ?
    O7 Mg1 O10 2_545 2 162.47(13) ?
    O9 Mg1 O10 1_455 . 178.74(12) ?
    O4 Mg1 O10 . . 83.25(12) ?
    O2 Mg1 O10 2 . 86.24(12) ?
    O7 Mg1 O10 2_545 . 85.40(11) ?
    O10 Mg1 O10 2 . 80.59(12) ?
    O8 Mg2 O6 . 1_455 88.16(13) ?
    O8 Mg2 O7 . 1_455 86.61(12) ?
    O6 Mg2 O7 1_455 1_455 98.45(12) ?
    O8 Mg2 O3 . 2_446 90.45(13) ?
    O6 Mg2 O3 1_455 2_446 88.10(13) ?
    O7 Mg2 O3 1_455 2_446 172.73(13) ?
    O8 Mg2 O2 . 1_445 88.64(13) ?
    O6 Mg2 O2 1_455 1_445 176.66(13) ?
    O7 Mg2 O2 1_455 1_445 80.40(12) ?
    O3 Mg2 O2 2_446 1_445 92.89(12) ?
    O8 Mg2 O5 . 2_445 173.94(13) ?
    O6 Mg2 O5 1_455 2_445 95.28(12) ?
    O7 Mg2 O5 1_455 2_445 87.95(11) ?
    O3 Mg2 O5 2_446 2_445 94.64(12) ?
    O2 Mg2 O5 1_445 2_445 87.83(11) ?
    O3 Na O6 1_665 . 105.48(13) ?
    O3 Na O4 1_665 1_655 115.05(13) ?
    O6 Na O4 . 1_655 131.92(14) ?
    O3 Na O8 1_665 1_655 163.72(16) ?
    O6 Na O8 . 1_655 70.96(12) ?
    O4 Na O8 1_655 1_655 76.24(12) ?
    O3 Na O6 1_665 2_656 70.20(12) ?
    O6 Na O6 . 2_656 92.11(12) ?
    O4 Na O6 1_655 2_656 124.66(14) ?
    O8 Na O6 1_655 2_656 93.84(13) ?
    O3 Na O1 1_665 1_655 69.27(11) ?
    O6 Na O1 . 1_655 162.23(15) ?
    O4 Na O1 1_655 1_655 62.91(10) ?
    O8 Na O1 1_655 1_655 109.07(13) ?
    O6 Na O1 2_656 1_655 70.12(11) ?
data_global
_journal_date_recd_electronic     2007-12-13
_journal_date_accepted     2008-01-29
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2008
_journal_volume     64
_journal_issue      3
_journal_page_first     i21
_journal_page_last     i21
_journal_paper_category     QI
_journal_coeditor_code     BR2067
_publ_contact_author_name     'Ayed, Brahim'
_publ_contact_author_address
;
Departament de Chimie
Faculte des Sciences de Monastir
5000 Monastir
Tunisia
;
_publ_contact_author_email     brahimayed@yahoo.fr
_publ_contact_author_fax     '216 73 500 278'
_publ_contact_author_phone     '216 95 821 021'
_publ_section_title
;
A new sodium dimangnesium trivanadate, NaMg₂V₃O₁₀
;
loop_
    _publ_author_name
    _publ_author_address
    'Ayed, Brahim'
;
Institut Préparatoire aux Études d'Ingénieur de Monastir
Avenue Ibn-El-Jazzar
5019 Monastir
Tunisia
;
    'Haddad, Amor'
;
Départament de Chimie
Faculté des Sciences de Monastir
5000 Monastir
Tunisia
;
