The vanadium oxide bronze η-Na~<i>x~</i>V~2~O~5~ (<i>x</i> = 1.286)
Millet, Patrice; Henry, Jean-Yves; Galy, Jean; Acta Crystallographica Section C 55 (1999) 276–279; doi:10.1107/S010827019801587X

data_2008227
_publ_section_title
;
 The vanadium oxide bronze \h-Na~<i>x~</i>V~2~O~5~ (<i>x</i> = 1.286)
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              276
_journal_page_last               279
_journal_paper_doi               10.1107/S010827019801587X
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac          'Na4.5 V7 O17.5'
_chemical_formula_structural     'Na4.5 O17.5 V7'
_chemical_formula_sum            'Na4.5 O17.5 V7'
_chemical_formula_weight         740.03
_chemical_name_systematic        ' sodium vanadate'
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_cell_angle_alpha                90.
_cell_angle_beta                 109.07(3)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   15.181(9)
_cell_length_b                   5.0319(8)
_cell_length_c                   20.760(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.07
_cell_measurement_theta_min      2.82
_cell_volume                     1498.8(10)
_computing_cell_refinement       'CAD-4 EXPRESS'
_computing_data_collection       'CAD-4 EXPRESS (Enraf-Nonius, 1993)'
_computing_data_reduction        'CRYSTALS (Watkin et al., 1985)'
_computing_molecular_graphics    'ORTEPIII (Burnett & Johnson, 1996)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.046
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4983
_diffrn_reflns_theta_max         30
_diffrn_reflns_theta_min         1
_diffrn_standards_decay_%        0.2
_diffrn_standards_interval_count 250
_diffrn_standards_interval_time  60
_diffrn_standards_number         6
_exptl_absorpt_coefficient_mu    4.401
_exptl_absorpt_correction_T_max  0.802
_exptl_absorpt_correction_T_min  0.554
_exptl_absorpt_correction_type   '\y scan (North et al., 1968)'
_exptl_crystal_colour            'metallic dark blue'
_exptl_crystal_density_diffrn    3.280
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'platelet '
_exptl_crystal_F_000             1402
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         '1.471 e \%A^-3^ at 0.79\%A from V2'
_refine_diff_density_min         '-1.301 e \%A^-3^ at 0.72\%A from V3'
_refine_ls_extinction_coef       4E-5(14)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   0.963
_refine_ls_goodness_of_fit_obs   1.176
_refine_ls_number_parameters     264
_refine_ls_number_reflns         4983
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.963
_refine_ls_restrained_S_obs      1.176
_refine_ls_R_factor_all          0.106
_refine_ls_R_factor_obs          0.045
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0664P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.127
_refine_ls_wR_factor_obs         0.112
_reflns_number_observed          2388
_reflns_number_total             4354
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            br1224.cif
_cod_data_source_block           br1224
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0664P)^2^] where P = (Fo^2^+2Fc^2^)/3' was changed
to 'calc'. New tag '_refine_ls_weighting_details' was created. The
value of the new tag was set to 'w = 1/[\s^2^(Fo^2^)+(0.0664P)^2^]
where P = (Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1498.80(10)
_cod_original_sg_symbol_H-M      'P 2/c'
_cod_database_code               2008227