Sodium magnesium bis(vanadate) pyrovanadate: Na~6~Mg~2~(VO~4~)~2~(V~2~O~7~)
Mitiaev, Alexander, S; Mironov, Andrei, V.; Shpanchenko, Roman, V.; Antipov, Evgeny, V.; Acta Crystallographica Section C 60 (2004) i56–i58; doi:10.1107/S0108270104005384

data_2014023
_publ_section_title
;
 Sodium magnesium bis(vanadate) pyrovanadate:
 Na~6~Mg~2~(VO~4~)~2~(V~2~O~7~)
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              i56
_journal_page_last               i58
_journal_paper_doi               10.1107/S0108270104005384
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          'Na6 Mg2 (V O4)2 (V2 O7)'
_chemical_formula_moiety         'Na6 Mg2 V4 O15'
_chemical_formula_structural     'Na6 Mg2 (V2 O7) (V O4)2'
_chemical_formula_sum            'Mg2 Na6 O15 V4'
_chemical_formula_weight         630.3
_chemical_name_common            'Magnesium Sodium Pyrovanadate'
_chemical_name_systematic        ' ?'
_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'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.080(3)
_cell_length_b                   14.6910(18)
_cell_length_c                   5.5356(7)
_cell_measurement_reflns_used    23
_cell_measurement_temperature    293
_cell_measurement_theta_max      20.44
_cell_measurement_theta_min      17.60
_cell_volume                     1389.0(3)
_computing_cell_refinement       'CAD-4 Manual'
_computing_data_collection       'CAD-4 Manual (Enraf--Nonius, 1988)'
_computing_data_reduction        'CSD (Akselrud et al., 1993)'
_computing_molecular_graphics    'ATOMS (Dowty, 1998)'
_computing_publication_material  Jana2000
_computing_structure_refinement  'Jana2000 (Petricek & Dusek, 2000)'
_computing_structure_solution    'CSD (Akselrud et al., 1993)'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.98
_diffrn_measurement_device_type  '\k-geometry diffractometer'
_diffrn_measurement_method       'profile data from \q/1.33\q scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0297
_diffrn_reflns_av_sigmaI/netI    0.0540
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            14190
_diffrn_reflns_theta_full        36.94
_diffrn_reflns_theta_max         36.94
_diffrn_reflns_theta_min         2.38
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  120
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    2.97
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.889
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   'CAD-4 Manual (Enraf--Nonius, 1988)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    3.0131(7)
_exptl_crystal_description       arbitrary
_exptl_crystal_F_000             1208
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.01
_refine_diff_density_min         -0.79
_refine_ls_extinction_coef       0.011(3)
_refine_ls_extinction_method
'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_ref   1.71
_refine_ls_number_parameters     143
_refine_ls_number_reflns         1762
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0372
_refine_ls_R_factor_gt           0.0372
_refine_ls_shift/su_max          0.0004
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/[\s^2^(F)+0.0004F^2^]
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0498
_refine_ls_wR_factor_ref         0.0498
_reflns_number_gt                1762
_reflns_number_total             3546
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            iz1039.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      P_n_m_a
_cod_database_code               2014023
_cod_database_fobs_code          2014023