Disodium tetra-aqua-bis(sulfato)iron(II).

In the title compound, [FeNa(2)(SO(4))(2)(H(2)O)(4)], the Fe(2+) cation is situated on a centre of inversion and is hexa-coordinated by four O atoms from water mol-ecules and two O atoms from two sulfate anions in an octa-hedral geometry. The coordination environment of Na(+) comprises six O atoms in a more distorted octa-hedral arrangement, with Na-O distances between 2.368 (1) and 2.612 (1) Å. The structure contains an extensive three-dimensional network of O-H⋯O hydrogen bonds.

Related literature

For related structures, see: Held (2003 ▶); Barton et al. (2002 ▶).

Experimental

Crystal data

[FeNa2(SO4)2(H2O)4]

M = 366.01

Monoclinic,

a = 5.551 (1) Å

b = 8.252 (1) Å

c = 11.162 (1) Å

β = 100.20 (1)°

V = 503.1 (1) Å3

Z = 2

Mo Kα radiation

μ = 2.06 mm−1

T = 301 (2) K

0.55 × 0.44 × 0.17 mm

Data collection

Oxford Diffraction Gemini R CCD diffractometer

Absorption correction: analytical [CrysAlis RED (Oxford Diffraction, 2007 ▶), based on Clark & Reid (1995 ▶)] T min = 0.398, T max = 0.720

19525 measured reflections

1343 independent reflections

1288 reflections with I > 2σ(I)

R int = 0.022

Refinement

R[F 2 > 2σ(F 2)] = 0.018

wR(F 2) = 0.047

S = 1.07

1343 reflections

96 parameters

All H-atom parameters refined

Δρmax = 0.31 e Å−3

Δρmin = −0.40 e Å−3

Data collection: CrysAlis CCD (Oxford Diffraction, 2007 ▶); cell refinement: CrysAlis RED (Oxford Diffraction, 2007 ▶); data reduction: CrysAlis RED; program(s) used to solve structure: SHELXS97 (Sheldrick, 2008 ▶); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008 ▶); molecular graphics: DIAMOND (Brandenburg, 1998 ▶); software used to prepare material for publication: enCIFer (Allen et al., 2004 ▶).

Crystal structure: contains datablocks global, I. DOI: 10.1107/S1600536808000214/bi2271sup1.cif

Structure factors: contains datablocks I. DOI: 10.1107/S1600536808000214/bi2271Isup2.hkl

Additional supplementary materials: crystallographic information; 3D view; checkCIF report

[FeNa2(SO4)2(H2O)4]	F000 = 368
Mr = 366.01	Dx = 2.416 Mg m−3
Monoclinic, P21/c	Mo Kα radiation λ = 0.71073 Å
Hall symbol: -P 2ybc	Cell parameters from 17533 reflections
a = 5.551 (1) Å	θ = 3.0–31.4º
b = 8.252 (1) Å	µ = 2.06 mm−1
c = 11.162 (1) Å	T = 301 (2) K
β = 100.20 (1)º	Block, pale yellow
V = 503.1 (1) Å3	0.55 × 0.44 × 0.17 mm
Z = 2

Oxford Diffraction Gemini R CCD diffractometer	1343 independent reflections
Radiation source: fine-focus sealed tube	1288 reflections with I > 2σ(I)
Monochromator: graphite	Rint = 0.022
T = 301(2) K	θmax = 29.5º
ω and φ scans	θmin = 6.6º
Absorption correction: analytical[CrysAlis RED (Oxford Diffraction, 2007), based on Clark & Reid (1995)]	h = −7→7
Tmin = 0.398, Tmax = 0.720	k = −11→11
19525 measured reflections	l = −15→15

Refinement on F2	Hydrogen site location: inferred from neighbouring sites
Least-squares matrix: full	All H-atom parameters refined
R[F2 > 2σ(F2)] = 0.018	w = 1/[σ2(Fo2) + (0.0245P)2 + 0.3061P] where P = (Fo2 + 2Fc2)/3
wR(F2) = 0.047	(Δ/σ)max = 0.001
S = 1.08	Δρmax = 0.31 e Å−3
1343 reflections	Δρmin = −0.40 e Å−3
96 parameters	Extinction correction: SHELXL97 (Sheldrick, 1997), Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4
Primary atom site location: structure-invariant direct methods	Extinction coefficient: 0.062 (3)
Secondary atom site location: difference Fourier map

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.

	x	y	z	Uiso*/Ueq
O2	0.81620 (17)	0.63212 (12)	0.56957 (10)	0.0228 (2)
O4	0.70650 (19)	0.91424 (13)	0.57758 (9)	0.0234 (2)
O5	1.12799 (17)	0.82849 (12)	0.63063 (10)	0.0234 (2)
O6	0.84525 (19)	0.76778 (12)	0.76330 (9)	0.0224 (2)
O8	0.37101 (18)	0.53699 (14)	0.66515 (9)	0.01827 (19)
H8A	0.294 (4)	0.617 (3)	0.660 (2)	0.039 (6)*
H8B	0.290 (4)	0.472 (3)	0.679 (2)	0.031 (6)*
O9	0.31917 (19)	0.71528 (13)	0.41612 (10)	0.0201 (2)
H9A	0.211 (5)	0.707 (3)	0.368 (2)	0.039 (6)*
H9B	0.272 (5)	0.771 (3)	0.453 (2)	0.040 (7)*
S3	0.86989 (5)	0.78740 (3)	0.63455 (3)	0.01276 (9)
Na7	0.62761 (10)	0.56900 (7)	0.86236 (5)	0.02189 (13)
Fe1	0.5000	0.5000	0.5000	0.01297 (9)

	U11	U22	U33	U12	U13	U23
O2	0.0175 (4)	0.0203 (5)	0.0302 (5)	−0.0039 (3)	0.0031 (4)	−0.0113 (4)
O4	0.0263 (5)	0.0248 (5)	0.0183 (4)	0.0113 (4)	0.0017 (4)	0.0034 (4)
O5	0.0148 (4)	0.0218 (5)	0.0342 (5)	−0.0049 (4)	0.0058 (4)	−0.0040 (4)
O6	0.0292 (5)	0.0243 (5)	0.0142 (4)	0.0024 (4)	0.0054 (4)	0.0024 (4)
O8	0.0190 (4)	0.0188 (5)	0.0182 (4)	0.0011 (4)	0.0068 (3)	0.0005 (4)
O9	0.0203 (5)	0.0178 (5)	0.0198 (5)	0.0025 (4)	−0.0030 (4)	−0.0015 (4)
S3	0.01181 (14)	0.01334 (15)	0.01272 (15)	0.00036 (9)	0.00107 (10)	−0.00092 (10)
Na7	0.0242 (3)	0.0222 (3)	0.0185 (3)	−0.0010 (2)	0.0018 (2)	0.0011 (2)
Fe1	0.01386 (13)	0.01298 (13)	0.01206 (13)	−0.00055 (8)	0.00225 (8)	−0.00057 (8)

O2—S3	1.4765 (10)	O9—Na7i	2.6122 (12)
O2—Fe1	2.0951 (9)	O9—H9A	0.74 (3)
O4—S3	1.4553 (10)	O9—H9B	0.70 (3)
O4—Na7i	2.3683 (11)	S3—Na7i	3.3160 (6)
O4—Na7ii	2.4413 (11)	Na7—O4iv	2.3684 (11)
O5—S3	1.4805 (9)	Na7—O5v	2.3974 (11)
O5—Na7iii	2.3975 (11)	Na7—O4vi	2.4413 (11)
O6—S3	1.4764 (10)	Na7—O9iv	2.6123 (12)
O6—Na7	2.4178 (11)	Na7—S3iv	3.3160 (6)
O8—Fe1	2.1146 (9)	Na7—Na7vii	3.7798 (11)
O8—Na7	2.4153 (11)	Na7—H8B	2.64 (2)
O8—H8A	0.78 (3)	Fe1—O2viii	2.0951 (9)
O8—H8B	0.73 (3)	Fe1—O8viii	2.1146 (9)
O9—Fe1	2.1695 (10)	Fe1—O9viii	2.1695 (10)
S3—O2—Fe1	135.77 (6)	O8—Na7—O9iv	88.81 (4)
S3—O4—Na7i	118.30 (6)	O6—Na7—O9iv	92.51 (4)
S3—O4—Na7ii	134.52 (6)	O4vi—Na7—O9iv	74.50 (4)
Na7i—O4—Na7ii	103.59 (4)	O4iv—Na7—S3iv	22.73 (2)
S3—O5—Na7iii	137.19 (6)	O5v—Na7—S3iv	97.50 (3)
S3—O6—Na7	131.26 (6)	O8—Na7—S3iv	162.20 (3)
Fe1—O8—Na7	125.04 (5)	O6—Na7—S3iv	91.27 (3)
Fe1—O8—H8A	108.5 (17)	O4vi—Na7—S3iv	98.04 (3)
Na7—O8—H8A	102.0 (17)	O9iv—Na7—S3iv	73.86 (3)
Fe1—O8—H8B	113.3 (17)	O4iv—Na7—Na7vii	38.89 (3)
Na7—O8—H8B	99.8 (17)	O5v—Na7—Na7vii	90.89 (3)
H8A—O8—H8B	106 (2)	O8—Na7—Na7vii	117.55 (3)
Fe1—O9—Na7i	112.65 (4)	O6—Na7—Na7vii	149.97 (4)
Fe1—O9—H9A	120.0 (19)	O4vi—Na7—Na7vii	37.52 (2)
Na7i—O9—H9A	111.8 (19)	O9iv—Na7—Na7vii	70.32 (3)
Fe1—O9—H9B	118 (2)	S3iv—Na7—Na7vii	60.819 (15)
Na7i—O9—H9B	91 (2)	O4iv—Na7—H8B	141.4 (5)
H9A—O9—H9B	99 (3)	O5v—Na7—H8B	95.4 (5)
O4—S3—O6	110.26 (6)	O8—Na7—H8B	15.9 (5)
O4—S3—O2	110.70 (6)	O6—Na7—H8B	101.2 (5)
O6—S3—O2	109.73 (6)	O4vi—Na7—H8B	65.5 (5)
O4—S3—O5	110.72 (6)	O9iv—Na7—H8B	88.8 (5)
O6—S3—O5	108.11 (6)	S3iv—Na7—H8B	159.2 (5)
O2—S3—O5	107.24 (6)	Na7vii—Na7—H8B	102.8 (5)
O6—S3—Na7i	146.99 (4)	O2viii—Fe1—O2	180.0
O2—S3—Na7i	81.15 (5)	O2viii—Fe1—O8	90.43 (4)
O5—S3—Na7i	97.39 (5)	O2—Fe1—O8	89.57 (4)
O4iv—Na7—O5v	90.76 (4)	O2viii—Fe1—O8viii	89.57 (4)
O4iv—Na7—O8	154.70 (4)	O2—Fe1—O8viii	90.43 (4)
O5v—Na7—O8	100.26 (4)	O8—Fe1—O8viii	180.0
O4iv—Na7—O6	114.00 (4)	O2viii—Fe1—O9viii	91.55 (4)
O5v—Na7—O6	104.53 (4)	O2—Fe1—O9viii	88.45 (4)
O8—Na7—O6	85.36 (4)	O8—Fe1—O9viii	86.80 (4)
O4iv—Na7—O4vi	76.41 (4)	O8viii—Fe1—O9viii	93.20 (4)
O5v—Na7—O4vi	90.63 (4)	O2viii—Fe1—O9	88.45 (4)
O8—Na7—O4vi	80.73 (4)	O2—Fe1—O9	91.55 (4)
O6—Na7—O4vi	161.06 (4)	O8—Fe1—O9	93.20 (4)
O4iv—Na7—O9iv	74.82 (4)	O8viii—Fe1—O9	86.80 (4)
O5v—Na7—O9iv	161.21 (4)	O9viii—Fe1—O9	179.999 (1)
Na7i—O4—S3—O6	−164.83 (6)	Fe1—O8—Na7—O9iv	142.28 (6)
Na7ii—O4—S3—O6	−10.15 (11)	Fe1—O8—Na7—S3iv	129.32 (9)
Na7i—O4—S3—O2	−43.22 (8)	Fe1—O8—Na7—Na7vii	−150.72 (5)
Na7ii—O4—S3—O2	111.45 (9)	S3—O6—Na7—O4iv	172.17 (7)
Na7i—O4—S3—O5	75.58 (8)	S3—O6—Na7—O5v	74.68 (8)
Na7ii—O4—S3—O5	−129.75 (9)	S3—O6—Na7—O8	−24.74 (8)
Na7ii—O4—S3—Na7i	154.67 (13)	S3—O6—Na7—O4vi	−67.51 (16)
Na7—O6—S3—O4	101.13 (8)	S3—O6—Na7—O9iv	−113.34 (8)
Na7—O6—S3—O2	−21.05 (9)	S3—O6—Na7—S3iv	172.76 (7)
Na7—O6—S3—O5	−137.70 (7)	S3—O6—Na7—Na7vii	−166.63 (6)
Na7—O6—S3—Na7i	83.55 (10)	S3—O2—Fe1—O8	−46.73 (10)
Fe1—O2—S3—O4	−45.49 (11)	S3—O2—Fe1—O8viii	133.27 (10)
Fe1—O2—S3—O6	76.42 (10)	S3—O2—Fe1—O9viii	−133.54 (10)
Fe1—O2—S3—O5	−166.38 (9)	S3—O2—Fe1—O9	46.46 (10)
Fe1—O2—S3—Na7i	−71.33 (9)	Na7—O8—Fe1—O2viii	150.22 (6)
Na7iii—O5—S3—O4	32.62 (11)	Na7—O8—Fe1—O2	−29.78 (6)
Na7iii—O5—S3—O6	−88.26 (10)	Na7—O8—Fe1—O9viii	58.69 (6)
Na7iii—O5—S3—O2	153.49 (9)	Na7—O8—Fe1—O9	−121.31 (6)
Na7iii—O5—S3—Na7i	70.50 (9)	Na7i—O9—Fe1—O2viii	−152.73 (5)
Fe1—O8—Na7—O4iv	−168.78 (8)	Na7i—O9—Fe1—O2	27.27 (5)
Fe1—O8—Na7—O5v	−54.28 (7)	Na7i—O9—Fe1—O8	116.93 (5)
Fe1—O8—Na7—O6	49.67 (6)	Na7i—O9—Fe1—O8viii	−63.07 (5)
Fe1—O8—Na7—O4vi	−143.24 (7)

D—H···A	D—H	H···A	D···A	D—H···A
O8—H8A···O5ix	0.78 (3)	1.97 (3)	2.7513 (15)	172 (2)
O8—H8B···O6vi	0.73 (3)	2.00 (3)	2.7116 (15)	165 (2)
O9—H9A···O6x	0.74 (3)	2.16 (3)	2.8741 (14)	162 (2)
O9—H9B···O5ix	0.70 (3)	2.32 (3)	2.9379 (15)	150 (3)

Table 1

Hydrogen-bond geometry (Å, °)

D—H⋯A	D—H	H⋯A	D⋯A	D—H⋯A
O8—H8A⋯O5i	0.78 (3)	1.97 (3)	2.7513 (15)	172 (2)
O8—H8B⋯O6ii	0.73 (3)	2.00 (3)	2.7116 (15)	165 (2)
O9—H9A⋯O6iii	0.74 (3)	2.16 (3)	2.8741 (14)	162 (2)
O9—H9B⋯O5i	0.70 (3)	2.32 (3)	2.9379 (15)	150 (3)

Symmetry codes: (i) ; (ii) ; (iii) .