Mg~2~Na~2~V~10~O~28~·20H~2~O and Mg~3~V~10~O~28~·28H~2~O
Iida, Akifumi; Ozeki, Tomoji; Acta Crystallographica Section C 60 (2004) i43–i46; doi:10.1107/S0108270104004676

data_2013923
_publ_section_title
;
 Mg~2~Na~2~V~10~O~28~&#x00B7;20H~2~O and Mg~3~V~10~O~28~&#x00B7;28H~2~O
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              i43
_journal_page_last               i46
_journal_paper_doi               10.1107/S0108270104004676
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          'Mg2 Na2 V10 O28, 20H2 O'
_chemical_formula_moiety         '(Mg 2+)2, (Na +)2, (V10 O28 6-), 20(H2 O)'
_chemical_formula_sum            'H40 Mg2 Na2 O48 V10'
_chemical_formula_weight         1412.32
_chemical_name_common            'sodium magnesium decavanadate hydrate'
_chemical_name_systematic
;
dimagnesium disodium decavanadate icosahydrate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 118.0050(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.8384(6)
_cell_length_b                   11.0248(2)
_cell_length_c                   16.9332(4)
_cell_measurement_reflns_used    8192
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      30.03
_cell_measurement_theta_min      1.94
_cell_volume                     3929.18(16)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        SAINT
_computing_molecular_graphics
'ATOMS (Dowty, 1999) and ORTEPIII (Burnett & Johnson, 1996)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      93(2)
_diffrn_detector_area_resol_mean 10
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector system'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku UltraX-18 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0338
_diffrn_reflns_av_sigmaI/netI    0.0347
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            18758
_diffrn_reflns_theta_full        30.03
_diffrn_reflns_theta_max         30.03
_diffrn_reflns_theta_min         1.94
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.458
_exptl_absorpt_correction_T_max  0.821
_exptl_absorpt_correction_T_min  0.640
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow-orange
_exptl_crystal_density_diffrn    2.387
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2800
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.719
_refine_diff_density_min         -1.244
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     360
_refine_ls_number_reflns         5746
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.0397
_refine_ls_R_factor_gt           0.0294
_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^)+(0.0404P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0721
_refine_ls_wR_factor_ref         0.0749
_reflns_number_gt                4522
_reflns_number_total             5746
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bc1038.cif
_cod_data_source_block           I
_cod_original_cell_volume        3929.18(15)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2013923
_cod_database_fobs_code          2013923