#------------------------------------------------------------------------------
#$Date: 2016-02-14 15:26:36 +0100 (dom 14 de feb de 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/36/2103637.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2103637
loop_
_publ_author_name
'Ozerov, Ruslan P.'
'Streltsov, Victor A.'
'Sobolev, Alexander N.'
'Figgis, Brian N.'
'Volkov, Victor L.'
_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
 β-NaₓV₂O₅ 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/σ²(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
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,+Y,-Z
3 -X,-Y,-Z
4 +X,-Y,+Z
5 1/2+X,1/2+Y,+Z
6 1/2-X,1/2-Y,-Z
7 1/2-X,1/2+Y,-Z
8 1/2+X,1/2-Y,+Z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
V(1) .00436(3) .00401(4) .00423(3) .00000 .00158(3) .00000
V(2) .00713(4) .00393(4) .00506(4) .00000 .00310(3) .00000
V(3) .00480(4) .00405(4) .00422(3) .00000 .00199(3) .00000
Na(1) .0074(2) .0066(3) .0073(2) .0000 .0022(2) .0000
O(1) .0050(2) .0066(2) .0085(2) .0000 .0007(2) .0000
O(2) .0077(2) .0048(2) .0068(2) .0000 .00270(10) .0000
O(3) .0066(2) .0045(2) .00530(10) .0000 .00230(10) .0000
O(4) .0055(2) .0149(2) .0063(2) .0000 .00110(10) .0000
O(5) .00550(10) .0063(2) .00460(10) .0000 .00200(10) .0000
O(6) .0077(2) .0077(2) .0054(2) .0000 .00280(10) .0000
O(7) .0087(2) .0040(2) .00640(10) .0000 .00390(10) .0000
O(8) .0056(2) .0118(2) .0069(2) .0000 .00170(10) .0000
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
V(1) .337844(7) .000000 .100038(11) .004
V(2) .116550(8) .000000 .119918(12) .005
V(3) .288107(8) .000000 .409916(12) .004
Na(1) .00100(5) .00000 .40311(8) .007
O(1) .00000 .00000 .00000 .007
O(2) .18561(4) .00000 -.05486(5) .007
O(3) .36577(3) .00000 -.07900(5) .006
O(4) .43750(4) .00000 .21868(6) .009
O(5) .26336(4) .00000 .22320(5) .006
O(6) .10644(4) .00000 .27384(6) .007
O(7) .24317(3) .00000 .57449(5) .006
O(8) .39856(4) .00000 .47136(5) .008
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
V(1) O(2) 1_555 6_545 1.86743(13) yes
V(1) O(2) 1_555 6_555 1.86743(12) yes
V(1) O(2) 1_555 7_545 1.86743(13) yes
V(1) O(2) 1_555 7_555 1.86743(12) yes
V(1) O(4) 1_555 1_555 1.5942(5) yes
V(1) O(4) 1_555 4_555 1.5942(5) yes
V(1) O(5) 1_555 1_555 1.9467(5) yes
V(1) O(5) 1_555 4_555 1.9467(5) yes
V(2) O(1) 1_555 1_555 1.79181(11) yes
V(2) O(1) 1_555 2_555 1.79181(11) yes
V(2) O(1) 1_555 3_555 1.79181(11) yes
V(2) O(1) 1_555 4_555 1.79181(11) yes
V(2) O(3) 1_555 6_545 1.89171(15) yes
V(2) O(3) 1_555 6_555 1.89171(14) yes
V(2) O(3) 1_555 7_545 1.89171(15) yes
V(2) O(3) 1_555 7_555 1.89171(14) yes
V(2) O(6) 1_555 1_555 1.6067(5) yes
V(2) O(6) 1_555 4_555 1.6067(5) yes
V(3) O(5) 1_555 1_555 1.7871(5) yes
V(3) O(5) 1_555 4_555 1.7871(5) yes
V(3) O(7) 1_555 6_546 1.88847(16) yes
V(3) O(7) 1_555 6_556 1.88847(15) yes
V(3) O(7) 1_555 7_546 1.88847(16) yes
V(3) O(7) 1_555 7_556 1.88847(15) yes
V(3) O(8) 1_555 1_555 1.5985(5) yes
V(3) O(8) 1_555 4_555 1.5985(5) yes
Na(1) Na(1) 1_555 2_556 1.9596(14) yes
Na(1) Na(1) 1_555 3_556 1.9596(14) yes
