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Silver molybdyl arsenate has been synthesized by a solid-state reaction. The structure consists of AsO4 tetrahedra and MoO6 octahedra sharing corners to form a three-dimensional framwork containing channels running along [010], in which the Ag+ ions are located. Structural relationships between the different monoarsenates of the AMoO2AsO4 series (A = Ag, Li, Na, K and Rb) are discussed.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806012311/br2003sup1.cif
Contains datablocks I, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536806012311/br2003Isup2.hkl
Contains datablock I

Key indicators

  • Single-crystal X-ray study
  • T = 298 K
  • Mean [sigma](As-O) = 0.005 Å
  • R factor = 0.032
  • wR factor = 0.097
  • Data-to-parameter ratio = 13.4

checkCIF/PLATON results

No syntax errors found



Alert level C PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for Ag PLAT301_ALERT_3_C Main Residue Disorder ......................... 9.00 Perc.
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 2 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 1 ALERT type 2 Indicator that the structure model may be wrong or deficient 1 ALERT type 3 Indicator that the structure quality may be low 0 ALERT type 4 Improvement, methodology, query or suggestion

Computing details top

Data collection: CAD-4 EXPRESS (Duisenberg, 1992; Macíček & Yordanov, 1992); cell refinement: CAD-4 EXPRESS; data reduction: XCAD4 (Harms & Wocadlo, 1995); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: DIAMOND (Brandenburg, 1998); software used to prepare material for publication: SHELXL97.

Silver molybdyl arsenate top
Crystal data top
AgMoO2AsO4F(000) = 680
Mr = 374.73Dx = 5.201 Mg m3
Orthorhombic, PnmaMo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ac 2nCell parameters from 25 reflections
a = 10.241 (1) Åθ = 10–16°
b = 6.587 (1) ŵ = 13.52 mm1
c = 7.095 (1) ÅT = 298 K
V = 478.61 (11) Å3Prism, yellow
Z = 40.20 × 0.15 × 0.10 mm
Data collection top
Enraf-Nonius CAD-4
diffractometer
724 reflections with I > 2σ(I)
Radiation source: fine-focus sealed tubeRint = 0.035
Graphite monochromatorθmax = 30.0°, θmin = 3.5°
ω/2θ scansh = 114
Absorption correction: ψ scan
(North et al., 1968)
k = 93
Tmin = 0.108, Tmax = 0.264l = 19
1278 measured reflections2 standard reflections every 120 min
753 independent reflections intensity decay: none
Refinement top
Refinement on F2Primary atom site location: structure-invariant direct methods
Least-squares matrix: fullSecondary atom site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.032 w = 1/[σ2(Fo2) + (0.038P)2 + 5.3764P]
where P = (Fo2 + 2Fc2)/3
wR(F2) = 0.097(Δ/σ)max < 0.001
S = 1.24Δρmax = 1.08 e Å3
753 reflectionsΔρmin = 1.54 e Å3
56 parametersExtinction correction: SHELXL97 (Sheldrick, 1997), Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4
0 restraintsExtinction coefficient: 0.075 (4)
Special details top

Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes.

Refinement. Refinement of F2 against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F2, conventional R-factors R are based on F, with F set to zero for negative F2. The threshold expression of F2 > σ(F2) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F2 are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/UeqOcc. (<1)
As0.1596 (1)0.25000.0332 (1)0.0065 (2)
Mo0.3312 (1)0.25000.4490 (1)0.0071 (2)
Ag0.0059 (1)0.5197 (3)0.4486 (2)0.0400 (4)0.50
O10.3983 (5)0.25000.6681 (7)0.0178 (11)
O20.1681 (5)0.25000.5013 (8)0.0167 (11)
O30.3030 (5)0.25000.1468 (7)0.0106 (9)
O40.0282 (5)0.25000.1747 (7)0.0143 (10)
O50.3429 (4)0.5444 (6)0.3900 (5)0.0135 (7)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
As0.0070 (4)0.0064 (4)0.0062 (4)0.0000.0008 (2)0.000
Mo0.0077 (3)0.0080 (3)0.0056 (3)0.0000.0001 (2)0.000
Ag0.0331 (6)0.0360 (8)0.0510 (9)0.0163 (5)0.0041 (6)0.0034 (7)
O10.018 (2)0.027 (3)0.008 (2)0.0000.001 (2)0.000
O20.012 (2)0.025 (3)0.014 (2)0.0000.001 (2)0.000
O30.008 (2)0.016 (2)0.007 (2)0.0000.002 (2)0.000
O40.009 (2)0.025 (3)0.009 (2)0.0000.002 (2)0.000
O50.022 (2)0.008 (2)0.011 (2)0.001 (1)0.001 (1)0.003 (1)
Geometric parameters (Å, º) top
As—O31.676 (5)Mo—O4iv2.201 (5)
As—O41.678 (5)Ag—O2v2.367 (4)
As—O5i1.694 (4)Ag—O22.461 (4)
As—O5ii1.694 (4)Ag—O42.640 (4)
Mo—O11.700 (5)Ag—O1ii2.688 (4)
Mo—O21.710 (5)Ag—O3vi2.816 (4)
Mo—O5iii1.987 (4)Ag—O3vii2.846 (4)
Mo—O51.987 (4)Ag—O5vi2.930 (4)
Mo—O32.163 (5)Ag—O4v3.093 (4)
O3—As—O4114.5 (3)O5iii—Mo—O5154.7 (2)
O3—As—O5i107.6 (2)O1—Mo—O3163.8 (2)
O4—As—O5i110.3 (2)O2—Mo—O394.9 (2)
O3—As—O5ii107.6 (2)O5iii—Mo—O378.4 (1)
O4—As—O5ii110.3 (2)O5—Mo—O378.4 (1)
O5i—As—O5ii106.2 (3)O1—Mo—O4iv89.7 (2)
O1—Mo—O2101.3 (3)O2—Mo—O4iv169.0 (2)
O1—Mo—O5iii99.7 (1)O5iii—Mo—O4iv82.0 (1)
O2—Mo—O5iii96.0 (1)O5—Mo—O4iv82.0 (1)
O1—Mo—O599.7 (1)O3—Mo—O4iv74.2 (2)
O2—Mo—O596.0 (1)
Symmetry codes: (i) x+1/2, y1/2, z1/2; (ii) x+1/2, y+1, z1/2; (iii) x, y+1/2, z; (iv) x+1/2, y, z+1/2; (v) x, y+1, z+1; (vi) x1/2, y, z+1/2; (vii) x+1/2, y+1, z+1/2.
 

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