#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2103923.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_2103923
loop_
_publ_author_name
'Onoda, Mitsuko'
'Dhaussy, Anne-Claire'
'Kanke, Yasushi'
_publ_section_title
;
 Structural characterization of YV~4~O~8~: simultaneous analysis of
 coexisting polytypes and simulation of diffuse scattering for a
 stacking disorder model
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              429
_journal_page_last               438
_journal_volume                  59
_journal_year                    2003
_chemical_formula_sum            'O8 V4 Y'
_[local]_cod_chemical_formula_sum_orig 'Y V4 O8'
_chemical_formula_weight         420.67
_symmetry_cell_setting           monoclinic
_audit_conform_dict_name         cif_ms.dic
_audit_conform_dict_version      1.0
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.1090(10)
_cell_length_b                   10.6870(10)
_cell_length_c                   2.8870(10)
_cell_measurement_reflns_used    22
_cell_measurement_temperature    293
_cell_measurement_theta_max      30
_cell_measurement_theta_min      0
_cell_volume                     281.04(5)
_computing_structure_refinement  'FMLSM (Kato, 1994)'
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'Enraf-Nonius CAD4'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         xray_tube
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .70930
_diffrn_reflns_av_R_equivalents  .040
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4443
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         1.72
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  240
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    165.13
_exptl_absorpt_correction_T_max  0.2795
_exptl_absorpt_correction_type   Gaussian
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    4.98
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_description       block
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.10
_refine_ls_matrix_type           full
_refine_ls_number_parameters     97
_refine_ls_number_reflns         3546
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          .046
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      'calc w=1'
_refine_ls_wR_factor_obs         .055
_reflns_number_observed          3546
_reflns_number_total             4443
_reflns_observed_criterion       >2sigma(I)
_[local]_cod_data_source_file    ck0019.cif
_[local]_cod_data_source_block   I
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
Y1B 0.24249(7) 0.34248(5) 0.5505(2) 0.00116(2) 1.000000
V1B 0.05925(8) 0.11438(6) 0.75 0.0051(2) 1.000000
V2B 0.41425(6) 0.10157(5) 0.25 0.0041(2) 1.000000
O1B 0.2059(2) 0.1561(2) 0.25 0.0036(6) 1.000000
O2B 0.1165(3) 0.4756(2) 0.25 0.0039(6) 1.000000
O3B 0.4742(3) 0.2171(2) 0.75 0.0044(6) 1.000000
O4B 0.4168(2) 0.4289(2) 0.25 0.0029(5) 1.000000
Y1A 0.24249 0.34248 0.8730(5) 0.0029(6) 1.000000
V1A 0.05925 0.11438 0.75 0.0030(10) 1.000000
V2A 0.41425 0.10157 0.25 0.005(2) 1.000000
O1A 0.2059 0.1561 0.25 0.022(4) 1.000000
O2A 0.1165 0.4756 0.25 0.022 1.000000
O3A 0.4742 0.2171 0.75 0.022 1.000000
O4A 0.4168 0.4289 0.25 0.022 1.000000
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
Y1B 0.0076(2) 0.0113(2) 0.0136(3) 0.0002(2) -0.0001(4) -0.0010(3)
V1B 0.0038(3) 0.0043(3) 0.0071(4) 0.0001(2) -0.0002(7) -0.0029(7)
V2B 0.0017(3) 0.0036(3) 0.0071(4) 0.0003(2) -0.0030(10) -0.0020(10)
_cod_database_code 2103923