data_4001677
_publ_section_title
;
 Structural, Optical, and Transport Properties of α- and β-Ag3VO4
;
_journal_issue                   17
_journal_name_full               'Chemistry of Materials'
_journal_page_first              3346
_journal_paper_doi               10.1021/cm301119c
_journal_volume                  24
_journal_year                    2012
_chemical_formula_moiety         'Ag3 V O4'
_chemical_formula_sum            'Ag3 O4 V'
_chemical_formula_weight         438.55
_chemical_name_common            'Trisilver Vanadate, Alpha'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 115.688(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.1767(7)
_cell_length_b                   4.9787(4)
_cell_length_c                   10.2149(7)
_cell_measurement_reflns_used    2065
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.10
_cell_measurement_theta_min      4.44
_cell_volume                     466.40(6)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'SMART APEX CCD (Bruker 2003, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'CrystalMaker (Palmer, 2009)'
_computing_publication_material  'SHELXTL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_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  0.0147
_diffrn_reflns_av_sigmaI/netI    0.0116
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            2460
_diffrn_reflns_theta_full        27.10
_diffrn_reflns_theta_max         27.10
_diffrn_reflns_theta_min         4.44
_exptl_absorpt_coefficient_mu    14.245
_exptl_absorpt_correction_T_max  0.4819
_exptl_absorpt_correction_T_min  0.4270
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'face indexed, SADABS (Sheldrick, 2008b)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    6.245
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'square block'
_exptl_crystal_F_000             784
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.288
_refine_diff_density_min         -0.836
_refine_diff_density_rms         0.271
_refine_ls_extinction_coef       0.0038(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.260
_refine_ls_matrix_type           full
_refine_ls_number_parameters     40
_refine_ls_number_reflns         515
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.260
_refine_ls_R_factor_all          0.0154
_refine_ls_R_factor_gt           0.0151
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
; calc 
 [1.00000+0.00000exp(0.00(sinθ/λ)²)]/ 
   [σ²(Fo²)+0.0000+0.0000*P+(0.0312P)²+0.0000sinθ/λ] 
 where P = 1.00000Fo² + 0.00000Fc² 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0452
_refine_ls_wR_factor_ref         0.0454
_reflns_number_gt                509
_reflns_number_total             515
_reflns_threshold_expression     >2sigma(I)
_[local]_cod_data_source_file    cm301119c_si_001.cif
_[local]_cod_data_source_block   sad
_[local]_cod_cif_authors_sg_H-M  C2/c
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_database_code               4001677
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Ag1 Ag 0.26015(2) 0.04083(6) 0.40231(3) 0.00821(14) Uani 1 1 d .
Ag2 Ag 0.0000 0.0000 0.0000 0.01087(14) Uani 1 2 d S
V1 V 0.0000 0.46384(15) 0.2500 0.00617(19) Uani 1 2 d S
O1 O 0.11852(17) 0.2639(4) 0.21073(19) 0.0103(4) Uani 1 1 d .
O2 O 0.40643(19) 0.1657(4) 0.1027(2) 0.0101(4) Uani 1 1 d .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ag1 0.00834(19) 0.0076(2) 0.00767(19) 0.00083(8) 0.00249(13) 0.00151(6)
Ag2 0.0143(2) 0.00877(19) 0.0098(2) -0.00188(12) 0.00541(17) -0.00398(11)
V1 0.0061(4) 0.0054(4) 0.0058(4) 0.000 0.0014(3) 0.000
O1 0.0098(8) 0.0104(10) 0.0099(10) 0.0027(8) 0.0034(8) 0.0019(7)
O2 0.0095(8) 0.0089(10) 0.0090(9) -0.0018(9) 0.0013(7) 0.0007(8)
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'
V V 0.3005 0.5294 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O1 Ag1 O2 177.06(8) . 6_556
O1 Ag1 O1 97.86(4) . 4_545
O2 Ag1 O1 84.21(6) 6_556 4_545
O1 Ag1 O2 100.62(6) . 4_545
O2 Ag1 O2 81.33(7) 6_556 4_545
O1 Ag1 O2 92.63(6) 4_545 4_545
O1 Ag1 Ag1 92.00(5) . 7_556
O2 Ag1 Ag1 85.31(5) 6_556 7_556
O1 Ag1 Ag1 155.94(4) 4_545 7_556
O2 Ag1 Ag1 107.11(4) 4_545 7_556
O1 Ag1 Ag2 91.98(5) . 4
O2 Ag1 Ag2 85.76(5) 6_556 4
O1 Ag1 Ag2 94.45(4) 4_545 4
O2 Ag1 Ag2 164.57(4) 4_545 4
Ag1 Ag1 Ag2 63.190(10) 7_556 4
O1 Ag1 V1 30.64(5) . .
O2 Ag1 V1 147.46(5) 6_556 .
O1 Ag1 V1 128.30(4) 4_545 .
O2 Ag1 V1 94.04(4) 4_545 .
Ag1 Ag1 V1 65.168(12) 7_556 .
Ag2 Ag1 V1 92.301(16) 4 .
O1 Ag1 Ag2 89.88(5) . 2
O2 Ag1 Ag2 89.88(5) 6_556 2
O1 Ag1 Ag2 139.66(5) 4_545 2
O2 Ag1 Ag2 47.07(4) 4_545 2
Ag1 Ag1 Ag2 61.744(7) 7_556 2
Ag2 Ag1 Ag2 124.934(9) 4 2
V1 Ag1 Ag2 64.824(7) . 2
O1 Ag2 O1 180.0 5 .
O1 Ag2 O2 97.57(6) 5 7
O1 Ag2 O2 82.43(6) . 7
O1 Ag2 O2 82.43(6) 5 3_445
O1 Ag2 O2 97.57(6) . 3_445
O2 Ag2 O2 180.00(10) 7 3_445
O1 Ag2 Ag1 84.55(4) 5 4_545
O1 Ag2 Ag1 95.45(4) . 4_545
O2 Ag2 Ag1 104.04(4) 7 4_545
O2 Ag2 Ag1 75.96(4) 3_445 4_545
O1 Ag2 Ag1 95.45(4) 5 8_455
O1 Ag2 Ag1 84.55(4) . 8_455
O2 Ag2 Ag1 75.96(4) 7 8_455
O2 Ag2 Ag1 104.04(4) 3_445 8_455
Ag1 Ag2 Ag1 180.000(11) 4_545 8_455
O1 Ag2 Ag1 98.88(4) 5 2
O1 Ag2 Ag1 81.12(4) . 2
O2 Ag2 Ag1 129.38(4) 7 2
O2 Ag2 Ag1 50.62(4) 3_445 2
Ag1 Ag2 Ag1 124.934(9) 4_545 2
Ag1 Ag2 Ag1 55.066(9) 8_455 2
O1 Ag2 Ag1 81.12(4) 5 6
O1 Ag2 Ag1 98.88(4) . 6
O2 Ag2 Ag1 50.62(4) 7 6
O2 Ag2 Ag1 129.38(4) 3_445 6
Ag1 Ag2 Ag1 55.066(9) 4_545 6
Ag1 Ag2 Ag1 124.934(9) 8_455 6
Ag1 Ag2 Ag1 180.000(6) 2 6
O2 V1 O2 108.21(14) 4 3_455
O2 V1 O1 111.17(8) 4 .
O2 V1 O1 108.05(8) 3_455 .
O2 V1 O1 108.05(8) 4 2
O2 V1 O1 111.17(8) 3_455 2
O1 V1 O1 110.20(14) . 2
O2 V1 Ag1 146.93(6) 4 2
O2 V1 Ag1 86.08(6) 3_455 2
O1 V1 Ag1 91.23(7) . 2
O1 V1 Ag1 39.41(6) 2 2
O2 V1 Ag1 86.08(6) 4 .
O2 V1 Ag1 146.93(6) 3_455 .
O1 V1 Ag1 39.41(6) . .
O1 V1 Ag1 91.23(7) 2 .
Ag1 V1 Ag1 97.95(3) 2 .
V1 O1 Ag1 109.95(9) . .
V1 O1 Ag2 113.44(8) . .
Ag1 O1 Ag2 114.54(9) . .
V1 O1 Ag1 109.18(10) . 4
Ag1 O1 Ag1 116.14(7) . 4
Ag2 O1 Ag1 92.65(6) . 4
V1 O2 Ag1 115.96(10) 3_545 6
V1 O2 Ag2 128.46(9) 3_545 3
Ag1 O2 Ag2 98.99(7) 6 3
V1 O2 Ag1 124.59(9) 3_545 4
Ag1 O2 Ag1 98.67(7) 6 4
Ag2 O2 Ag1 82.31(6) 3 4
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 O1 2.1670(18) .
Ag1 O2 2.1957(19) 6_556
Ag1 O1 2.4482(19) 4_545
Ag1 O2 2.5078(18) 4_545
Ag1 Ag1 2.9532(6) 7_556
Ag1 Ag2 3.1730(3) 4
Ag1 V1 3.2085(6) .
Ag1 Ag2 3.2151(3) 2
Ag2 O1 2.3589(19) 5
Ag2 O1 2.3589(19) .
Ag2 O2 2.3752(19) 7
Ag2 O2 2.3752(19) 3_445
Ag2 Ag1 3.1730(3) 4_545
Ag2 Ag1 3.1730(3) 8_455
Ag2 Ag1 3.2151(3) 2
Ag2 Ag1 3.2151(3) 6
V1 O2 1.715(2) 4
V1 O2 1.715(2) 3_455
V1 O1 1.7395(19) .
V1 O1 1.7395(19) 2
V1 Ag1 3.2084(6) 2
O1 Ag1 2.4483(19) 4
O2 V1 1.715(2) 3_545
O2 Ag1 2.1958(19) 6
O2 Ag2 2.3752(19) 3
O2 Ag1 2.5078(18) 4
