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Fe(AsO4)·2H2O was obtained hydro­thermally from an aqueous solution of iron(III) chloride, ethyl­enediamine and arsenic acid. The structure features six-coordinate iron with sulfate anions acting as bridging ligands.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536807005302/fi2026sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536807005302/fi2026Isup2.hkl
Contains datablock I

Key indicators

  • Single-crystal X-ray study
  • T = 293 K
  • Mean [sigma](e-O) = 0.003 Å
  • R factor = 0.024
  • wR factor = 0.059
  • Data-to-parameter ratio = 10.6

checkCIF/PLATON results

No syntax errors found



Alert level C PLAT062_ALERT_4_C Rescale T(min) & T(max) by ..................... 0.94 PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........ 4
Alert level G ABSTM02_ALERT_3_G When printed, the submitted absorption T values will be replaced by the scaled T values. Since the ratio of scaled T's is identical to the ratio of reported T values, the scaling does not imply a change to the absorption corrections used in the study. Ratio of Tmax expected/reported 0.936 Tmax scaled 0.293 Tmin scaled 0.243 PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature 293 K PLAT200_ALERT_1_G Check the Reported _diffrn_ambient_temperature . 293 K
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 2 ALERT level C = Check and explain 3 ALERT level G = General alerts; check 2 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 0 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 2 ALERT type 4 Improvement, methodology, query or suggestion 0 ALERT type 5 Informative message, check

Computing details top

Data collection: APEX2 (Bruker, 2005); cell refinement: SAINT (Bruker, 2005); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997a); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997a); molecular graphics: SHELXTL (Sheldrick, 1997b); software used to prepare material for publication: SHELXTL.

iron(III) arsenate dihydrate top
Crystal data top
Fe(AsO4)·2H2OF(000) = 888
Mr = 230.80Dx = 3.291 Mg m3
Orthorhombic, PbcaMo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ac 2abCell parameters from 4587 reflections
a = 8.942 (7) Åθ = 3.6–26.0°
b = 10.075 (8) ŵ = 10.23 mm1
c = 10.339 (8) ÅT = 293 K
V = 931.5 (12) Å3Block, green
Z = 80.15 × 0.12 × 0.12 mm
Data collection top
Bruker APEX2 CCD
diffractometer
915 independent reflections
Radiation source: fine-focus sealed tube805 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.047
ω scansθmax = 26.0°, θmin = 3.6°
Absorption correction: multi-scan
(SADABS; Sheldrick, 2003)
h = 119
Tmin = 0.259, Tmax = 0.313k = 1211
4587 measured reflectionsl = 1212
Refinement top
Refinement on F2Secondary atom site location: difference Fourier map
Least-squares matrix: fullHydrogen site location: inferred from neighbouring sites
R[F2 > 2σ(F2)] = 0.024Only H-atom coordinates refined
wR(F2) = 0.059 w = 1/[σ2(Fo2) + (0.0271P)2]
where P = (Fo2 + 2Fc2)/3
S = 1.12(Δ/σ)max < 0.001
915 reflectionsΔρmax = 0.79 e Å3
86 parametersΔρmin = 0.52 e Å3
4 restraintsExtinction correction: SHELXL97, Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4
Primary atom site location: structure-invariant direct methodsExtinction coefficient: 0.0074 (5)
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*/Ueq
As10.03548 (4)0.13613 (4)0.15181 (3)0.00784 (16)
Fe10.14664 (6)0.18243 (6)0.12664 (5)0.00875 (18)
O10.0069 (3)0.0295 (3)0.1428 (2)0.0109 (6)
O20.2139 (3)0.1654 (3)0.1093 (3)0.0129 (6)
O30.0037 (3)0.1951 (3)0.3012 (3)0.0123 (6)
O40.0834 (3)0.2159 (3)0.0511 (2)0.0139 (6)
O1W0.2293 (3)0.1175 (3)0.3004 (3)0.0143 (6)
H1WA0.189 (5)0.153 (4)0.365 (3)0.021*
H1WB0.321 (2)0.108 (4)0.319 (4)0.021*
O2W0.3285 (3)0.0701 (3)0.0547 (3)0.0181 (6)
H2WA0.359 (5)0.093 (5)0.018 (2)0.027*
H2WB0.315 (5)0.0120 (17)0.063 (5)0.027*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
As10.0082 (2)0.0061 (3)0.0092 (2)0.00017 (13)0.00019 (14)0.00045 (14)
Fe10.0091 (3)0.0076 (3)0.0096 (3)0.0001 (2)0.0001 (2)0.0002 (2)
O10.0099 (12)0.0058 (15)0.0170 (15)0.0002 (10)0.0017 (10)0.0000 (11)
O20.0101 (13)0.0096 (15)0.0190 (14)0.0021 (10)0.0031 (11)0.0022 (11)
O30.0167 (13)0.0106 (15)0.0098 (14)0.0016 (10)0.0001 (11)0.0027 (11)
O40.0165 (13)0.0129 (15)0.0121 (13)0.0055 (11)0.0048 (12)0.0022 (11)
O1W0.0121 (13)0.0177 (16)0.0132 (14)0.0034 (11)0.0014 (12)0.0012 (12)
O2W0.0215 (15)0.0083 (15)0.0246 (16)0.0004 (11)0.0069 (13)0.0002 (13)
Geometric parameters (Å, º) top
As1—O31.679 (3)Fe1—O2W2.116 (3)
As1—O21.681 (3)O2—Fe1iv1.984 (3)
As1—O41.691 (3)O3—Fe1v1.971 (3)
As1—O11.690 (3)O4—Fe1i1.952 (3)
Fe1—O4i1.952 (3)O1W—H1WA0.84 (4)
Fe1—O3ii1.971 (3)O1W—H1WB0.85 (2)
Fe1—O11.991 (3)O2W—H2WA0.84 (2)
Fe1—O2iii1.984 (3)O2W—H2WB0.84 (2)
Fe1—O1W2.050 (3)
O3—As1—O2109.83 (12)O2iii—Fe1—O1W95.70 (11)
O3—As1—O4106.94 (13)O4i—Fe1—O2W89.07 (12)
O2—As1—O4110.63 (14)O3ii—Fe1—O2W172.62 (11)
O3—As1—O1111.97 (13)O1—Fe1—O2W95.63 (12)
O2—As1—O1107.61 (12)O2iii—Fe1—O2W84.16 (12)
O4—As1—O1109.88 (13)O1W—Fe1—O2W81.97 (12)
O4i—Fe1—O3ii92.92 (11)As1—O1—Fe1132.34 (15)
O4i—Fe1—O191.78 (11)As1—O2—Fe1iv135.11 (15)
O3ii—Fe1—O191.41 (12)As1—O3—Fe1v133.25 (15)
O4i—Fe1—O2iii87.91 (11)As1—O4—Fe1i132.80 (15)
O3ii—Fe1—O2iii88.81 (13)H1WA—O1W—H1WB106 (5)
O1—Fe1—O2iii179.63 (11)Fe1—O2W—H2WA115 (3)
O4i—Fe1—O1W169.93 (11)Fe1—O2W—H2WB112 (3)
O3ii—Fe1—O1W96.54 (11)H2WA—O2W—H2WB115 (5)
O1—Fe1—O1W84.58 (11)
Symmetry codes: (i) x, y, z; (ii) x, y1/2, z+1/2; (iii) x+1/2, y1/2, z; (iv) x+1/2, y+1/2, z; (v) x, y+1/2, z+1/2.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O2W—H2WB···O20.84 (2)1.85 (3)2.645 (5)157 (2)
O1W—H1WA···O4ii0.84 (4)1.84 (4)2.622 (4)154 (4)
O1w—H1WB···O1vi0.85 (2)1.88 (3)2.701 (4)162 (2)
Symmetry codes: (ii) x, y1/2, z+1/2; (vi) x+1/2, y, z+1/2.
 

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