#------------------------------------------------------------------------------
#$Date: 2016-02-14 15:26:36 +0100 (Sun 14 de Feb de 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/94/2009448.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_2009448
loop_
_publ_author_name
'D\'eramond, E.'
'Savariault, J.-M.'
'Galy, J.'
_publ_section_title
;
 Silver insertion mode in \b-Ag~<i>x~</i>V~2~O~5~ tunnel structure
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              164
_journal_page_last               166
_journal_paper_doi               10.1107/S0108270193007802
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'Ag0.4 O5 V2'
_chemical_formula_weight         225.03
_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           IntTabIV
_cell_angle_alpha                90.
_cell_angle_beta                 109.94(2)
_cell_angle_gamma                90.
_cell_formula_units_Z            6
_cell_length_a                   15.388(8)
_cell_length_b                   3.6139(3)
_cell_length_c                   10.088(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      36
_cell_measurement_theta_min      11
_cell_volume                     527.4(4)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.049
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2353
_diffrn_reflns_theta_max         40
_diffrn_standards_decay_%        XX
_diffrn_standards_interval_time  60
_diffrn_standards_number         '3 (040, 006, \=7\=10)'
_exptl_absorpt_coefficient_mu    7.59
_exptl_absorpt_correction_T_max  0.987
_exptl_absorpt_correction_T_min  0.624
_exptl_absorpt_correction_type   'empirical (DIFABS; Walker & Stuart, 1983)'
_exptl_crystal_colour            'black with metallic lustre'
_exptl_crystal_density_diffrn    4.25
_exptl_crystal_description       'elongated plates'
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.025
_refine_diff_density_max         1.8
_refine_diff_density_min         -3.3
_refine_ls_extinction_coef       0.0025E-4
_refine_ls_extinction_method     XXX?
_refine_ls_goodness_of_fit_obs   1.067
_refine_ls_number_parameters     80
_refine_ls_number_reflns         2055
_refine_ls_R_factor_obs          0.0447
_refine_ls_shift/esd_max         0.02
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1.73/[\s^2^(F) + 0.005F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0498
_reflns_number_observed          2055
_reflns_number_total             2288
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            du1054.cif
_cod_data_source_block           du1054_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1.73/[\s^2^(F) + 0.005F^2^]' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w = 1.73/[\s^2^(F) +
0.005F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        527.37(4)
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_original_formula_sum        'Ag0.4 V2 O5'
_cod_database_code               2009448
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ag(1) .4961(6) 0.5 .59320(10) 0.36
Ag(2) .49810(10) 0.5 .6353(2) 0.24
V(1) .33725(3) .0 .10060(4) 1
V(2) .11720(3) .0 .11788(4) 1
V(3) .28800(3) .0 .41044(4) 1
O(1) .0 .0 .0 0.5
O(2) .18590(10) .0 -.0537(2) 1
O(3) .36580(10) .0 -.0770(2) 1
O(4) .4373(2) .0 .2191(2) 1
O(5) .26460(10) .0 .2239(2) 1
O(6) .1090(2) .0 .2727(2) 1
O(7) .2419(2) .0 .5739(2) 1
O(8) .3993(2) .0 .4736(2) 1
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
O(2) V(1) O(3) 82.80(8) no
O(3) V(1) O(4) 102.80(10) no
O(4) V(1) O(5) 98.10(10) no
O(5) V(1) O(2) 76.32(7) no
O(2a) V(1) O(2) 76.64(6) no
O(2a) V(1) O(3) 81.58(7) no
O(2a) V(1) O(4) 103.97(5) no
O(2a) V(1) O(5) 93.46(8) no
O(1) V(2) O(2) 96.72(5) no
O(2) V(2) O(5) 72.48(7) no
O(5) V(2) O(6) 88.5(4) no
O(6) V(2) O(1) 104.50(9) no
O(3) V(2) O(1) 92.19(5) no
O(3a) V(2) O(2) 72.82(7) no
O(3a) V(2) O(5) 84.70(6) no
O(3a) V(2) O(6) 105.9(6) no
O(5) V(3) O(8) 102.80(10) no
O(8) V(3) O(7) 107.50(10) no
O(7) V(3) O(6) 80.44(8) no
O(6) V(3) O(5) 69.26(9) no
O(7b) V(3) O(5) 96.95(6) no
O(7b) V(3) O(8) 102.95(6) no
O(7b) V(3) O(7) 76.45(7) no
O(7b) V(3) O(6) 78.59(6) no
O(8) Ag(1) O(4c) 82.14(5) no
O(4c) Ag(1) O(6b) 76.33(7) no
O(8) Ag(1) O(6b) 82.10(7) no
O(8c) Ag(1) O(6b) 135.69(5) no
O(8) Ag(1) O(8c) 71.62(8) no
O(4c) Ag(1) O(8c) 65.43(7) no
O(8) Ag(2) O(4c) 83.51(5) no
O(8) Ag(2) O(6b) 84.18(8) no
O(4c) Ag(2) O(6b) 87.28(9) no
O(8c) Ag(2) O(6b) 140.56(4) no
O(8) Ag(2) O(8c) 66.04(9) no
O(4c) Ag(2) O(8c) 65.07(8) no
O(8) O(4c) O(8c) 57.73(9) no
O(4c) O(8c) O(8) 68.50(10) no
O(8c) O(8) O(4c) 53.73(9) no
O(4) O(8) O(4c) 122.27(8) no
O(8) O(6b) O(4c) 62.68(6) no
O(8) O(6b) O(8c) 38.09(6) no
O(8c) O(6b) O(4c) 35.17(6) no
V(2) O(2) V(1) 95.32(8) no
V(2) O(5) V(1) 114.98(8) no
V(2) O(5) V(3) 108.80(10) no
V(3) O(5) V(1) 136.20(10) no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
V(1) O(4) . 1.595(2) yes
V(1) O(2) 5 1.8771(5) yes
V(1) O(5) . 1.935(2) yes
V(1) O(3) . 1.985(2) yes
V(1) O(2) . 2.318(2) yes
V(2) O(6) . 1.609(2) yes
V(2) O(1) . 1.7899(4) yes
V(2) O(3) 5 1.8913(7) yes
V(2) O(5) . 2.153(2) yes
V(2) O(2) . 2.316(2) yes
V(3) O(8) . 1.611(2) yes
V(3) O(5) . 1.791(2) yes
V(3) O(7) . 2.004(2) yes
V(3) O(7) 5_556 1.8847(7) yes
V(3) O(6) . 2.627(2) yes
Ag(1) O(6) 5_556 2.437(3) yes
Ag(1) O(4) 4_656 2.565(2) yes
Ag(1) O(8) . 2.3900(10) yes
Ag(1) O(8) 4_656 2.655(2) yes
Ag(2) O(6) 5_556 2.160(4) yes
Ag(2) O(4) 4_656 2.327(2) yes
Ag(2) O(8) . 2.558(2) yes
Ag(2) O(8) 4_656 2.854(3) yes
Ag(1) Ag(2) . 0.415(2) yes
Ag(1) Ag(1) 4_656 1.925(3) yes
Ag(2) Ag(2) 4_656 2.750(4) yes
