Sel mixte de lithium et de sodium eicosahydrate, Na~5.22~Li~0.78~[V~10~O~28~]·20H~2~O
Ksiksi, Regaya; Graia, Mohsen; Jouini, Tahar; Acta Crystallographica Section E 61 (2005) i177–i179; doi:10.1107/S160053680502060X

data_2206407
_publ_section_title
;
 Sel mixte de lithium et de sodium eicosahydrate,
 Na~5.22~Li~0.78~[V~10~O~28~]&#x00B7;20H~2~O
;
_journal_coeditor_code           DN6227
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i177
_journal_page_last               i179
_journal_paper_doi               10.1107/S160053680502060X
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'Na5.22 Li0.78 [V10 O28] , 20H2 O'
_chemical_formula_moiety         'Na5.22 Li0.78 [V10 O28] , 20H2 O'
_chemical_formula_sum            'H40 Li0.78 Na5.22 O48 V10'
_chemical_formula_weight         1443.14
_chemical_name_systematic
;
sodium lithium decavanadate eicosahydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 90.47(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.524(3)
_cell_length_b                   13.027(2)
_cell_length_c                   13.008(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27
_cell_measurement_theta_min      2
_cell_volume                     2122.2(9)
_computing_cell_refinement       'CAD-4 EXPRESS'
_computing_data_collection       'CAD-4 EXPRESS (Enraf--Nonius, 1994)'
_computing_data_reduction        'MolEN (Fair, 1990)'
_computing_molecular_graphics
'DIAMOND (Brandenburg, 1998) and PLATON (Spek, 2003)'
_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 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Enraf--Nonius CAD-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     0.71073
_diffrn_reflns_av_R_equivalents  0.0208
_diffrn_reflns_av_sigmaI/netI    0.0254
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            4812
_diffrn_reflns_theta_full        26.97
_diffrn_reflns_theta_max         26.97
_diffrn_reflns_theta_min         2.21
_diffrn_standards_decay_%        2
_diffrn_standards_interval_time  120
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    2.280
_exptl_absorpt_correction_T_max  0.727
_exptl_absorpt_correction_T_min  0.290
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.258
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1427.5
_exptl_crystal_size_max          0.58
_exptl_crystal_size_mid          0.58
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.310
_refine_diff_density_min         -0.393
_refine_ls_extinction_coef       0.00071(12)
_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   1.071
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     377
_refine_ls_number_reflns         4600
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0385
_refine_ls_R_factor_gt           0.0286
_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/[\s^2^(Fo^2^)+(0.0277P)^2^+1.9469P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0671
_refine_ls_wR_factor_ref         0.0709
_reflns_number_gt                3894
_reflns_number_total             4600
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            dn6227.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2206407
_cod_database_fobs_code          2206407