A novel monoprotonated decavanadate, K~4~Na[HV~10~O~28~]·10H~2~O
Lee, Uk; Joo, Hea-Chung; Acta Crystallographica Section E 60 (2004) i22–i24; doi:10.1107/S1600536804000893

data_2203141
_publ_section_title
;
 A novel monoprotonated decavanadate,
 K~4~Na[HV~10~O~28~]&#x00B7;10H~2~O
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i22
_journal_page_last               i24
_journal_paper_doi               10.1107/S1600536804000893
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          'K4 Na [H V10 O28] , 10H2O'
_chemical_formula_moiety         'H O28 V10 5- , 10H2 O , 4K + , Na +'
_chemical_formula_structural     'K4 [Na (H2 O)6] [H V10 O28] (H2 O)4'
_chemical_formula_sum            'H21 K4 Na O38 V10'
_chemical_formula_weight         1317.96
_chemical_name_systematic
;
tetrapotassium sodium hydrogendecavanadate decahydrate
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_space_group_name_H-M   'P 1 2/n 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90
_cell_angle_beta                 95.78(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.804(2)
_cell_length_b                   11.034(2)
_cell_length_c                   13.748(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      10.4
_cell_measurement_theta_min      9.5
_cell_volume                     1630.6(6)
_computing_cell_refinement       STADI4
_computing_data_collection       'STADI4 (Stoe, 1996)'
_computing_data_reduction        'X-RED (Stoe, 1996)'
_computing_molecular_graphics
'ORTEPIII (Farrugia, 1997) and DIAMOND (Brandenburg, 1998)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Stoe STADI4'
_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    0.0309
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3731
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.85
_diffrn_standards_decay_%        3.6
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.381
_exptl_absorpt_correction_T_max  0.7716
_exptl_absorpt_correction_T_min  0.1623
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(X-SHAPE; Stoe & Cie, 1996)'
_exptl_crystal_colour            'pale brown'
_exptl_crystal_density_diffrn    2.684
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       'tetragonal plate'
_exptl_crystal_F_000             1284
_exptl_crystal_size_max          0.58
_exptl_crystal_size_mid          0.48
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.833
_refine_diff_density_min         -0.759
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.145
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     241
_refine_ls_number_reflns         3731
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.145
_refine_ls_R_factor_all          0.0726
_refine_ls_R_factor_gt           0.0460
_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^)+(0.0524P)^2^+4.4779P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1076
_refine_ls_wR_factor_ref         0.1282
_reflns_number_gt                2768
_reflns_number_total             3731
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            br6134.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 2/n'
_cod_database_code               2203141