Dipotassium tetrasodium decavanadate octadecahydrate
Lee, Uk; Acta Crystallographica Section E 62 (2006) i176–i178; doi:10.1107/S1600536806029382

data_2210401
_publ_section_title
;
 Dipotassium tetrasodium decavanadate octadecahydrate
;
_journal_coeditor_code           WM2025
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i176
_journal_page_last               i178
_journal_paper_doi               10.1107/S1600536806029382
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'Na4 K2 [V10 O28] , 18H2 O'
_chemical_formula_moiety         '2K + , 4Na + , O28 V10 6- , 18H2 O'
_chemical_formula_structural     'Na4 K2 [V10 O28] , 18H2 O'
_chemical_formula_sum            'H36 K2 Na4 O46 V10'
_chemical_formula_weight         1451.85
_chemical_name_systematic
;
Dipotassium tetrasodium decavanadate octadecahydrate
;
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 116.114(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.738(2)
_cell_length_b                   12.6360(10)
_cell_length_c                   20.042(5)
_cell_measurement_reflns_used    28
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      10.5
_cell_measurement_theta_min      9.5
_cell_volume                     4033.6(12)
_computing_cell_refinement       STADI4
_computing_data_collection       'STADI4 (Stoe & Cie, 1996)'
_computing_data_reduction        'X-RED (Stoe & Cie, 1996)'
_computing_molecular_graphics
'ORTEP-3 (Farrugia, 1997) and DIAMOND (Brandenburg, 1998)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Stoe STADI-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0246
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4595
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.06
_diffrn_standards_decay_%        3.8
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.586
_exptl_absorpt_correction_T_max  0.234
_exptl_absorpt_correction_T_min  0.192
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(X-SHAPE; Stoe & Cie, 1996)'
_exptl_crystal_colour            'pale brown'
_exptl_crystal_density_diffrn    2.391
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'hexagonal prism'
_exptl_crystal_F_000             2864
_exptl_crystal_size_max          0.68
_exptl_crystal_size_mid          0.62
_exptl_crystal_size_min          0.53
_refine_diff_density_max         0.620
_refine_diff_density_min         -0.545
_refine_ls_extinction_coef       0.00091(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     288
_refine_ls_number_reflns         4595
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.096
_refine_ls_R_factor_all          0.0763
_refine_ls_R_factor_gt           0.0455
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0413P)^2^+29.2336P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1027
_refine_ls_wR_factor_ref         0.1241
_reflns_number_gt                3143
_reflns_number_total             4595
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wm2025.cif
_cod_data_source_block           I
_cod_original_cell_volume        4033.6(11)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2210401
_cod_database_fobs_code          2210401