#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/94/2229493.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_2229493
loop_
_publ_author_name
'Ezzine Yahmed, Safa'
'Zid, Mohamed Faouzi'
'Driss, Ahmed'
_publ_section_title
;
 Vanadium(V) oxide arsenate(V), VOAsO₄
;
_journal_coeditor_code           RU2001
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i21
_journal_paper_doi               10.1107/S1600536811004053
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'V O As O4'
_chemical_formula_moiety         'As1 O5 V1'
_chemical_formula_structural     'V O As O4'
_chemical_formula_sum            'As O5 V'
_chemical_formula_weight         205.86
_chemical_name_systematic
;
Vanadium(V) oxide arsenate(V)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.190(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.3338(7)
_cell_length_b                   8.2826(8)
_cell_length_c                   6.3599(7)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      10
_cell_volume                     333.64(6)
_computing_cell_refinement
'CAD-4 EXPRESS (Duisenberg, 1992; Macíček & Yordanov, 1992)'
_computing_data_collection
'CAD-4 EXPRESS (Duisenberg, 1992; Macíček & Yordanov, 1992)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1998)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       ω/2θ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0218
_diffrn_reflns_av_sigmaI/netI    0.0231
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            1646
_diffrn_reflns_theta_full        26.98
_diffrn_reflns_theta_max         26.98
_diffrn_reflns_theta_min         4.04
_diffrn_standards_decay_%        1.2
_diffrn_standards_interval_time  120
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    12.686
_exptl_absorpt_correction_T_max  0.2760
_exptl_absorpt_correction_T_min  0.2010
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    4.098
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             384
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.627
_refine_diff_density_min         -0.720
_refine_ls_extinction_coef       0.0051(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.160
_refine_ls_matrix_type           full
_refine_ls_number_parameters     65
_refine_ls_number_reflns         724
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.160
_refine_ls_R_factor_all          0.0201
_refine_ls_R_factor_gt           0.0183
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0302P)²+0.2701P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0567
_refine_ls_wR_factor_ref         0.0574
_reflns_number_gt                672
_reflns_number_total             724
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ru2001.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'As1 O5 V1'
_cod_database_code               2229493
_cod_database_fobs_code          2229493
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
V V 0.03529(6) 0.17105(6) 0.15935(6) 0.00436(16) Uani d . 1 . .
As As 0.03636(4) 0.24811(3) 0.65771(4) 0.00357(14) Uani d . 1 . .
O O1 0.0152(3) -0.1177(2) 0.1408(3) 0.0055(4) Uani d . 1 . .
O O2 0.0313(3) 0.3600(3) 0.1395(3) 0.0113(5) Uani d . 1 . .
O O3 0.2446(3) 0.3664(2) 0.7158(3) 0.0073(4) Uani d . 1 . .
O O4 0.3279(3) 0.1316(2) 0.1083(3) 0.0076(4) Uani d . 1 . .
O O5 0.0968(3) 0.1379(2) 0.4438(3) 0.0071(4) Uani d . 1 . .
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 0.0029(2) 0.0063(3) 0.0039(3) -0.00016(15) -0.00034(17) -0.00090(15)
As 0.00167(19) 0.0062(2) 0.0028(2) -0.00011(8) -0.00033(12) 0.00060(8)
O1 0.0066(9) 0.0064(9) 0.0035(8) -0.0010(7) -0.0004(6) 0.0009(6)
O2 0.0127(11) 0.0088(11) 0.0125(10) -0.0003(7) -0.0011(8) 0.0000(7)
O3 0.0028(8) 0.0095(10) 0.0095(8) -0.0022(7) -0.0001(7) -0.0010(7)
O4 0.0023(8) 0.0109(10) 0.0094(8) -0.0019(7) -0.0004(6) -0.0030(7)
O5 0.0074(9) 0.0110(9) 0.0030(8) 0.0004(7) -0.0017(7) -0.0006(7)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
As As 0.0499 2.0058 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
V V 0.3005 0.5294 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
4 1 0
4 0 0
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O2 V O5 . . 103.14(9) n
O2 V O3 . 4_565 99.33(9) n
O5 V O3 . 4_565 89.55(8) n
O2 V O4 . . 99.93(9) n
O5 V O4 . . 86.58(8) n
O3 V O4 4_565 . 160.74(9) n
O2 V O1 . 3 98.17(9) n
O5 V O1 . 3 158.54(9) n
O3 V O1 4_565 3 89.55(8) n
O4 V O1 . 3 87.24(7) n
O2 V O1 . . 171.60(8) n
O5 V O1 . . 84.95(7) n
O3 V O1 4_565 . 78.20(7) n
O4 V O1 . . 82.66(7) n
O1 V O1 3 . 73.88(8) n
O3 As O4 . 4_566 108.07(10) n
O3 As O5 . . 108.23(9) n
O4 As O5 4_566 . 110.52(9) n
O3 As O1 . 3_556 110.81(9) n
O4 As O1 4_566 3_556 111.25(9) n
O5 As O1 . 3_556 107.93(9) n
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 O2 . 1.570(3) n
V O5 . 1.869(2) n
V O3 4_565 1.903(2) n
V O4 . 1.911(2) n
V O1 3 1.985(2) n
V O1 . 2.398(2) n
As O3 . 1.683(2) n
As O4 4_566 1.683(2) n
As O5 . 1.683(2) n
As O1 3_556 1.708(2) n
