Electron density in the sodium vanadium oxide bronze β-Na~<i>x~</i>V~2~O~5~ at 9K
Ozerov, Ruslan P.; Streltsov, Victor A.; Sobolev, Alexander N.; Figgis, Brian N.; Volkov, Victor L.; Acta Crystallographica Section B 57 (2001) 244–250; doi:10.1107/S0108768101002038

data_2103637
_publ_contact_author
;Ruslan. P. Ozerov
    Mendeleev University of Chemical Technology
     125047 Moscow, Russia
;
_publ_section_title
;
 Electron density in the sodium vanadium oxide bronze
 \b-Na~<i>x~</i>V~2~O~5~ at 9K
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              244
_journal_page_last               250
_journal_paper_doi               10.1107/S0108768101002038
_journal_volume                  57
_journal_year                    2001
_chemical_formula_sum            'Na0.282 O5 V2'
_chemical_formula_weight         188.36
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_type_scat_source
'International Tables Vol. IV Tables 2.2B and 2.3.1'
_cell_angle_alpha                90.000
_cell_angle_beta                 109.560(7)
_cell_angle_gamma                90.000
_cell_formula_units_Z            6
_cell_length_a                   15.35000(10)
_cell_length_b                   3.6115(4)
_cell_length_c                   10.0580(10)
_cell_measurement_reflns_used    12
_cell_measurement_temperature    9.6(3)
_cell_measurement_theta_max      39.1
_cell_measurement_theta_min      37.75
_cell_volume                     525.40(8)
_computing_molecular_graphics    'Koritsanszky et al, (1995)'
_computing_publication_material  'Koritsanszky et al, (1995)'
_computing_structure_refinement  'Koritsanszky et al, (1995)'
_diffrn_measurement_device       'Huber 512'
_diffrn_measurement_method       omega-2theta
_diffrn_radiation_type           MoKa
_diffrn_radiation_wavelength     .71069
_diffrn_reflns_av_R_equivalents  .0275
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            10461
_diffrn_reflns_theta_max         50
_diffrn_standards_decay_%        2
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    5.254
_exptl_absorpt_correction_T_max  .7757
_exptl_absorpt_correction_T_min  .4731
_exptl_absorpt_correction_type   analytical
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    3.594
_exptl_crystal_size_max          .21
_exptl_crystal_size_mid          .142
_exptl_crystal_size_min          .051
_refine_ls_extinction_method     'Becker & Coppens'
_refine_ls_goodness_of_fit_obs   1.979
_refine_ls_number_parameters     253
_refine_ls_number_reflns         2897
_refine_ls_R_factor_obs          .0156
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/\s^2^(F)
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         .0110
_reflns_number_observed          2897
_reflns_number_total             2938
_reflns_observed_criterion       I>2/\s(I)
_cod_data_source_file            av0034.cif
_cod_data_source_block           NaV2O5
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w=1/\s^2^(F)' 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^(F)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        525.40(9)
_cod_original_sg_symbol_H-M      C_2/m
_cod_original_formula_sum        'Na0.282 V2 O5'
_cod_database_code               2103637
_cod_database_fobs_code          2103637