Crystal structure of strontium thio­sulfate monohydrate

The title compound represents one of the hydrous alkaline earth thio­sulfates with the lowest amount of crystal water known so far. The structure consists of layers, which are connected by weak hydrogen bonds.

Key indicators

• Single-crystal X-ray study
• T = 297 K
• Mean [sigma](S-O) = 0.002 Å
• R factor = 0.024
• wR factor = 0.061
• Data-to-parameter ratio = 21.2

checkCIF/PLATON results

No syntax errors found



Alert level B
PLAT417_ALERT_2_B Short Inter D-H..H-D       H1       ..H1       .       2.04 Ang.
                                                 -x,2-y,1-z  =      2_576 Check

Alert level C
PLAT975_ALERT_2_C Check Calcd Resid. Dens.  0.79A   From O3              0.51 eA-3
PLAT975_ALERT_2_C Check Calcd Resid. Dens.  0.60A   From O2              0.43 eA-3
PLAT976_ALERT_2_C Check Calcd Resid. Dens.  0.52A   From O4             -0.42 eA-3

Alert level G
PLAT002_ALERT_2_G Number of Distance or Angle Restraints on AtSite          3 Note
PLAT154_ALERT_1_G The s.u.'s on the Cell Angles are Equal ..(Note)      0.002 Degree
PLAT172_ALERT_4_G The CIF-Embedded .res File Contains DFIX Records          1 Report
PLAT860_ALERT_3_G Number of Least-Squares Restraints .............          2 Note
PLAT912_ALERT_4_G Missing # of FCF Reflections Above STh/L=  0.600          2 Note

   0 ALERT level A = Most likely a serious problem - resolve or explain
   1 ALERT level B = A potentially serious problem, consider carefully
   3 ALERT level C = Check. Ensure it is not caused by an omission or oversight
   5 ALERT level G = General information/check it is not something unexpected

   1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   5 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

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Computing details

Data collection: APEX3 (Bruker, 2015); cell refinement: SAINT (Bruker, 2015); data reduction: SAINT (Bruker, 2015); program(s) used to solve structure: SHELXS97 (Sheldrick, 2008); program(s) used to refine structure: SHELXL2014 (Sheldrick, 2015); molecular graphics: DIAMOND (Brandenburg & Putz, 2012); software used to prepare material for publication: publCIF (Westrip, 2010).

Strontium thiosulfate monohydrate

Crystal data

SrS2O3·H2O	Z = 2
Mr = 217.76	F(000) = 208
Triclinic, P1	Dx = 2.944 Mg m^−3
a = 4.6858 (2) Å	Mo Kα radiation, λ = 0.71073 Å
b = 5.9178 (3) Å	Cell parameters from 7034 reflections
c = 9.0167 (4) Å	θ = 2.3–30.6°
α = 84.889 (2)°	µ = 11.72 mm^−1
β = 87.284 (2)°	T = 297 K
γ = 80.785 (2)°	Block, colourless
V = 245.68 (2) Å^3	0.42 × 0.30 × 0.16 mm

Data collection

Bruker APEXII CCD diffractometer	1504 independent reflections
Radiation source: rotating anode FR591	1481 reflections with I > 2σ(I)
MONTEL optic monochromator	Rint = 0.054
Detector resolution: 16 pixels mm^-1	θmax = 30.6°, θmin = 2.3°
φ– and ω–rotation scans	h = −6→6
Absorption correction: numerical (SADABS; Krause et al., 2015)	k = −8→8
Tmin = 0.037, Tmax = 0.264	l = −12→12
8011 measured reflections

Refinement

Refinement on F^2	Secondary atom site location: difference Fourier map
Least-squares matrix: full	Hydrogen site location: difference Fourier map
R[F^2 > 2σ(F^2)] = 0.024	Only H-atom coordinates refined
wR(F^2) = 0.061	w = 1/[σ^2(Fo^2) + (0.0324P)^2 + 0.2036P] where P = (Fo^2 + 2Fc^2)/3
S = 1.10	(Δ/σ)max = 0.001
1504 reflections	Δρmax = 0.97 e Å^−3
71 parameters	Δρmin = −0.86 e Å^−3
2 restraints	Extinction correction: SHELXL2014 (Sheldrick, 2015), Fc^*=kFc[1+0.001xFc^2λ^3/sin(2θ)]^-1/4
Primary atom site location: structure-invariant direct methods	Extinction coefficient: 0.085 (5)

Special details

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

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq
Sr	0.01493 (4)	0.73223 (3)	0.16811 (2)	0.01372 (10)
S1	0.47043 (11)	0.20793 (8)	0.16097 (5)	0.01113 (12)
S2	0.55500 (12)	0.41404 (9)	0.31260 (6)	0.01678 (13)
O1	0.2582 (3)	0.3477 (3)	0.06042 (17)	0.0163 (3)
O2	0.7385 (3)	0.1265 (3)	0.07573 (19)	0.0178 (3)
O3	0.3580 (4)	0.0090 (3)	0.23659 (19)	0.0221 (3)
O4	−0.0933 (5)	0.7998 (4)	0.4397 (2)	0.0309 (4)
H1	0.024 (9)	0.827 (8)	0.491 (5)	0.046*
H2	−0.223 (8)	0.774 (7)	0.487 (4)	0.046*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Sr	0.01592 (13)	0.01292 (12)	0.01266 (13)	−0.00269 (7)	−0.00130 (7)	−0.00167 (7)
S1	0.0116 (2)	0.0105 (2)	0.0117 (2)	−0.00225 (16)	−0.00057 (16)	−0.00182 (16)
S2	0.0202 (3)	0.0170 (2)	0.0145 (2)	−0.00505 (19)	−0.00235 (19)	−0.00465 (18)
O1	0.0159 (7)	0.0160 (7)	0.0168 (7)	0.0000 (6)	−0.0053 (6)	−0.0030 (6)
O2	0.0145 (7)	0.0194 (7)	0.0188 (7)	0.0006 (6)	0.0027 (6)	−0.0057 (6)
O3	0.0316 (9)	0.0187 (7)	0.0191 (8)	−0.0146 (7)	−0.0033 (7)	0.0023 (6)
O4	0.0339 (11)	0.0433 (11)	0.0187 (9)	−0.0151 (9)	0.0037 (8)	−0.0071 (8)

Geometric parameters (Å, º)

Sr—O4	2.531 (2)	S1—O2	1.4768 (16)
Sr—O2^i	2.5698 (16)	S1—O1	1.4776 (15)
Sr—O2^ii	2.5708 (17)	S1—S2	2.0044 (7)
Sr—O1^iii	2.5934 (15)	S1—Sr^vii	3.4816 (5)
Sr—O3^iv	2.6010 (17)	S2—Sr^viii	3.2379 (6)
Sr—O1	2.6226 (15)	O1—Sr^iii	2.5934 (15)
Sr—S2	3.1618 (6)	O2—Sr^vii	2.5698 (16)
Sr—S2^v	3.2379 (6)	O2—Sr^ii	2.5708 (16)
Sr—O3^i	3.305 (2)	O3—Sr^ix	2.6010 (17)
Sr—S1	3.4768 (5)	O3—Sr^vii	3.305 (2)
Sr—S1^i	3.4816 (5)	O4—H1	0.78 (4)
Sr—Sr^vi	4.1762 (4)	O4—H2	0.76 (3)
S1—O3	1.4663 (16)
O4—Sr—O2^i	93.29 (7)	O1^iii—Sr—S1^i	80.94 (3)
O4—Sr—O2^ii	145.14 (6)	O3^iv—Sr—S1^i	86.26 (4)
O2^i—Sr—O2^ii	71.34 (6)	O1—Sr—S1^i	150.22 (3)
O4—Sr—O1^iii	138.36 (6)	S2—Sr—S1^i	152.443 (14)
O2^i—Sr—O1^iii	75.45 (5)	S2^v—Sr—S1^i	89.500 (14)
O2^ii—Sr—O1^iii	69.30 (5)	O3^i—Sr—S1^i	24.78 (3)
O4—Sr—O3^iv	73.47 (6)	S1—Sr—S1^i	170.625 (18)
O2^i—Sr—O3^iv	77.99 (6)	O4—Sr—Sr^vi	122.71 (6)
O2^ii—Sr—O3^iv	72.79 (5)	O2^i—Sr—Sr^vi	35.68 (4)
O1^iii—Sr—O3^iv	138.90 (5)	O2^ii—Sr—Sr^vi	35.66 (4)
O4—Sr—O1	126.88 (7)	O1^iii—Sr—Sr^vi	68.15 (3)
O2^i—Sr—O1	139.15 (5)	O3^iv—Sr—Sr^vi	71.93 (4)
O2^ii—Sr—O1	77.29 (5)	O1—Sr—Sr^vi	109.27 (4)
O1^iii—Sr—O1	69.30 (5)	S2—Sr—Sr^vi	129.735 (12)
O3^iv—Sr—O1	116.91 (6)	S2^v—Sr—Sr^vi	134.574 (12)
O4—Sr—S2	80.16 (6)	O3^i—Sr—Sr^vi	80.32 (3)
O2^i—Sr—S2	152.24 (4)	S1—Sr—Sr^vi	124.721 (11)
O2^ii—Sr—S2	98.85 (4)	S1^i—Sr—Sr^vi	58.002 (9)
O1^iii—Sr—S2	126.47 (3)	O3—S1—O2	108.96 (11)
O3^iv—Sr—S2	74.28 (4)	O3—S1—O1	112.09 (10)
O1—Sr—S2	57.20 (3)	O2—S1—O1	109.91 (9)
O4—Sr—S2^v	69.28 (5)	O3—S1—S2	109.49 (7)
O2^i—Sr—S2^v	108.83 (4)	O2—S1—S2	109.77 (7)
O2^ii—Sr—S2^v	144.82 (4)	O1—S1—S2	106.59 (7)
O1^iii—Sr—S2^v	76.67 (4)	O3—S1—Sr	115.97 (8)
O3^iv—Sr—S2^v	142.38 (4)	O2—S1—Sr	134.05 (7)
O1—Sr—S2^v	82.74 (4)	O1—S1—Sr	43.98 (6)
S2—Sr—S2^v	94.134 (15)	S2—S1—Sr	64.00 (2)
O4—Sr—O3^i	65.98 (6)	O3—S1—Sr^vii	70.87 (8)
O2^i—Sr—O3^i	46.05 (5)	O2—S1—Sr^vii	41.53 (7)
O2^ii—Sr—O3^i	114.88 (5)	O1—S1—Sr^vii	141.36 (6)
O1^iii—Sr—O3^i	78.38 (4)	S2—S1—Sr^vii	108.24 (2)
O3^iv—Sr—O3^i	104.37 (6)	Sr—S1—Sr^vii	170.625 (18)
O1—Sr—O3^i	138.65 (4)	S1—S2—Sr	81.26 (2)
S2—Sr—O3^i	144.49 (3)	S1—S2—Sr^viii	109.00 (2)
S2^v—Sr—O3^i	64.83 (3)	Sr—S2—Sr^viii	94.134 (15)
O4—Sr—S1	106.66 (6)	S1—O1—Sr^iii	134.66 (9)
O2^i—Sr—S1	159.58 (4)	S1—O1—Sr	112.99 (8)
O2^ii—Sr—S1	89.34 (4)	Sr^iii—O1—Sr	110.70 (5)
O1^iii—Sr—S1	91.84 (3)	S1—O2—Sr^vii	116.07 (9)
O3^iv—Sr—S1	103.11 (4)	S1—O2—Sr^ii	134.93 (10)
O1—Sr—S1	23.03 (3)	Sr^vii—O2—Sr^ii	108.66 (6)
S2—Sr—S1	34.737 (12)	S1—O3—Sr^ix	135.58 (10)
S2^v—Sr—S1	82.985 (14)	S1—O3—Sr^vii	84.35 (8)
O3^i—Sr—S1	147.67 (3)	Sr^ix—O3—Sr^vii	104.37 (6)
O4—Sr—S1^i	75.63 (6)	Sr—O4—H1	122 (3)
O2^i—Sr—S1^i	22.40 (4)	Sr—O4—H2	128 (3)
O2^ii—Sr—S1^i	93.64 (4)	H1—O4—H2	109 (4)

Symmetry codes: (i) x−1, y+1, z; (ii) −x+1, −y+1, −z; (iii) −x, −y+1, −z; (iv) x, y+1, z; (v) x−1, y, z; (vi) −x, −y+2, −z; (vii) x+1, y−1, z; (viii) x+1, y, z; (ix) x, y−1, z.

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
O4—H2···S2^x	0.76 (3)	2.62 (4)	3.344 (2)	163 (4)
O4—H1···O4^xi	0.78 (4)	2.42 (4)	2.962 (4)	128 (4)
O4—H1···S2^xii	0.78 (4)	2.84 (4)	3.458 (2)	138 (4)

Symmetry codes: (x) −x, −y+1, −z+1; (xi) −x, −y+2, −z+1; (xii) −x+1, −y+1, −z+1.