#------------------------------------------------------------------------------
#$Date: 2016-02-20 18:35:30 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176787 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/77/2217729.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2217729
loop_
_publ_author_name
'Ayed, Brahim'
'Haddad, Amor'
_publ_section_title
;
 A new sodium dimangnesium trivanadate, NaMg₂V₃O₁₀
;
_journal_coeditor_code           BR2067
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i21
_journal_paper_doi               10.1107/S160053680800322X
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'Na Mg2 V3 O10'
_chemical_formula_structural     'Na Mg2 V3 O10'
_chemical_formula_sum            'Mg2 Na O10 V3'
_chemical_formula_weight         384.42
_chemical_name_systematic
;
Sodium dimagnesium trivanadate
;
_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           SHELXL97
_cell_angle_alpha                104.3250(10)
_cell_angle_beta                 100.6040(10)
_cell_angle_gamma                101.6960(10)
_cell_formula_units_Z            2
_cell_length_a                   6.73690(10)
_cell_length_b                   6.75530(10)
_cell_length_c                   9.62220(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.97
_cell_measurement_theta_min      1.46
_cell_volume                     402.625(10)
_computing_cell_refinement
'CAD-4 EXPRESS (Duisenberg, 1992; Macíček & Yordanov, 1992)'
_computing_data_collection
'CAD-4 EXPRESS (Duisenberg, 1992; Macíček & Yordanov, 1992)'
_computing_data_reduction        'MolEN (Fair, 1990)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1998)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       ω/2θ
_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  0.0487
_diffrn_reflns_av_sigmaI/netI    0.0615
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            3118
_diffrn_reflns_theta_full        26.96
_diffrn_reflns_theta_max         26.96
_diffrn_reflns_theta_min         2.25
_diffrn_standards_decay_%        0.4
_diffrn_standards_interval_time  120
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    3.661
_exptl_absorpt_correction_T_max  0.965
_exptl_absorpt_correction_T_min  0.871
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North et al.,  1968)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    3.171
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             368
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.731
_refine_diff_density_min         -1.181
_refine_ls_extinction_coef       0.003(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_matrix_type           full
_refine_ls_number_parameters     146
_refine_ls_number_reflns         1712
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0458
_refine_ls_R_factor_gt           0.0329
_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/[σ²(Fo²)+(0.0426P)²+0.4338P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0899
_refine_ls_wR_factor_ref         0.0954
_reflns_number_gt                1415
_reflns_number_total             1712
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            br2067.cif
_cod_data_source_block           I
_cod_original_cell_volume        402.625(9)
_cod_database_code               2217729
_cod_database_fobs_code          2217729
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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_occupancy
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_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'
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
1 -3 -4
4 -3 -1
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
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)
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) ?
