Potassium 2-iodo­benzene­sulfonate monohydrate

Arshad, M.N.; Khan, I.U.; Ahmad, S.; Shafiq, M.; Stoeckli-Evans, H.

doi:10.1107/S1600536808019429

metal-organic compounds

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ISSN: 2056-9890

Volume 64| Part 8| August 2008| Page m994

doi:10.1107/S1600536808019429

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Potassium 2-iodobenzenesulfonate monohydrate

Muhammad Nadeem Arshad,^a ^* Islam Ullah Khan,^a Saeed Ahmad,^b Muhammad Shafiq ^a and Helen Stoeckli-Evans ^c ^*

^aMaterials Chemistry Laboratory, Department of Chemistry, GC University, Lahore 54000, Pakistan, ^bDepartment of Chemistry, University of Science and Technology, Bannu, Pakistan, and ^cInstitute of Physics, University of Neuchâtel, rue Emile-Argand 11, CH-2009 Neuchâtel, Switzerland
^*Correspondence e-mail: mnachemist@hotmail.com, helen.stoeckli-evans@unine.ch

(Received 16 June 2008; accepted 26 June 2008; online 5 July 2008)

In the crystal structure of the title compound, K⁺·C₆H₄IO₃S⁻·H₂O, the potasium cation is 2.693 (3)–2.933 (3) Å from the sulfonate and water O atoms (including symmetry-related atoms) and forms a two-dimensional sheet-like structure in the bc plane, with the iodobenzene rings protruding above and below. The water molecule of crystallization is hydrogen-bonded to sulfonate O atoms within this two-dimensional arrangement. Symmetry-related iodobenzene rings are arranged perpendicular to one another with the I atom ca 4.1 Å from the centroid of the neighbouring benzene ring. In the crystal structure, these two-dimensional sheet-like supramolecular structures are arranged parallel to one another, stacked along the a-axis direction, with the benzene rings interdigitated.

Related literature

For related literature see: Chau & Kice (1977 ); Re et al. (1999 ); Yoshiizumi et al.(2004 ); Siddiqui et al. (2006 , 2007 ); Gowda et al. (2007 ).

Experimental

Crystal data

K⁺·C₆H₄IO₃S⁻·H₂O
M_r = 340.17
Monoclinic, P 2₁ /c
a = 13.8993 (4) Å
b = 9.0678 (3) Å
c = 8.1654 (2) Å
β = 92.260 (2)°
V = 1028.33 (5) Å³
Z = 4
Mo Kα radiation
μ = 3.70 mm⁻¹
T = 296 (2) K
0.12 × 0.10 × 0.08 mm

Data collection

Bruker Kappa-APEXII CCD area-detector diffractometer
Absorption correction: multi-scan (SADABS; Sheldrick, 1996 ) T_min = 0.543, T_max = 0.754
12144 measured reflections
2804 independent reflections
1961 reflections with I > 2σ(I)
R_int = 0.039

Refinement

R[F² > 2σ(F²)] = 0.040
wR(F²) = 0.113
S = 1.00
2804 reflections
118 parameters
3 restraints
H-atom parameters constrained
Δρ_max = 1.43 e Å⁻³
Δρ_min = −0.68 e Å⁻³

Table 1
Hydrogen-bond geometry (Å, °)

D—H⋯A	D—H	H⋯A	D⋯A	D—H⋯A
O1W—H1WB⋯O1ⁱ	0.86	2.03	2.855 (5)	160
O1W—H1WA⋯O3ⁱⁱ	0.86	2.41	3.266 (5)	179
Symmetry codes: (i) x, y, z+1; (ii) -x, -y+1, -z+2.

Data collection: APEX2 (Bruker, 2007 ); cell refinement: SAINT (Bruker, 2007); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 2008 ); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008); molecular graphics: PLATON (Spek, 2003 ); software used to prepare material for publication: SHELXL97.

Supporting information

Crystal structure: contains datablocks I, global. DOI: 10.1107/S1600536808019429/cs2082sup1.cif

Structure factors: contains datablock I. DOI: 10.1107/S1600536808019429/cs2082Isup2.hkl

checkCIF report

Comment top

Sulfonic acids belong to an important class of organic compounds particularly the aromatics which have wide applications in different areas (Re et al., 1999). Derivatives of the sodium salt of benzene sulfonic acid were reported as being a scavenger receptor inhibitor (Yoshiizumi et al., 2004). Herein, we report on the crystal structure of the title compound, the potassium salt of 2-iodobenzenesulfoninc acid, in continuation of our research work on the synthesis of biologically active benzothiazine derivatives (Siddiqui et al., 2006, 2007).

The molecular stucture of the title compound is shown in Fig. 1. The bond lengths and angles are similar to those reported for other benzene sulfonates, for example, potassium 4-chlorobenzenesulfonate (Gowda et al., 2007). The potasium cation is between 2.693 (3) to 2.933 (3) Å from the sulfonate and water O atoms (including symmetry related O atoms) and forms a two-dimensional sheet-like structure in the bc plane, with the iodobenzene rings protruding above and below (Fig. 2). Symmetry related iodobenzene rings are arranged perpendicular to one another, with the iodine atom ca 4.1 Å from the centroid of the neighbouring benzene ring (Fig. 3). The water molecule of crystallization is hydrogen bonded to sulfonate O-atoms (one normal interaction to atom O1, and one rather long interaction to atom O3), within this two-dimensional arrangement (Table 1).

In the crystal structure these 2-D sheet-like supermolecular structures are arranged parallel to one another up the a direction, with the benzene rings interdigited (Fig. 3).

Related literature top

For related literature see: Chau & Kice (1977); Re et al. (1999); Yoshiizumi et al.(2004); Siddiqui et al. (2006, 2007); Gowda et al. (2007).

Experimental top

The title compound was prepared following the method used by Chau & Kice (1977), and suitable crystals for X-ray analysis were obtained from the reaction mixture.

Computing details top

Data collection: APEX2 (Bruker, 2007); cell refinement: SAINT (Bruker, 2007); data reduction: SAINT (Bruker, 2007); program(s) used to solve structure: SHELXS97 (Sheldrick, 2008); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008); molecular graphics: PLATON (Spek, 2003); software used to prepare material for publication: SHELXL97 (Sheldrick, 2008).

Figures top

	Fig. 1. The molecular structure of the title compound, showing the atom numbering scheme and displacement ellipsoids drawn at the 50% probability level [The K···O contacts are shown as a dashed lines].
	Fig. 2. A view down the a axis of the formation of the two-dimensional sheet-like structure formed via the K···O contacts and the O—H···O hydrogen bonds [The hydrogen bonds are shown as dotted lines and the K···O contacts as open bonds. The iodobenzene moieties have been removed for clarity].
	Fig. 3. A view along the b axis of the crystal packing of the title compound [The C-bound H-atoms have been removed for clarity].

Potassium 2-iodobenzenesulfonate monohydrate top

Crystal data top

K⁺·C₆H₄IO₃S⁻·H₂O	F(000) = 648
M_r = 340.17	D_x = 2.197 Mg m⁻³
Monoclinic, P2₁/c	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ybc	Cell parameters from 2742 reflections
a = 13.8993 (4) Å	θ = 2.7–24.5°
b = 9.0678 (3) Å	µ = 3.70 mm⁻¹
c = 8.1654 (2) Å	T = 296 K
β = 92.260 (2)°	Prismatic, green
V = 1028.33 (5) Å³	0.12 × 0.10 × 0.08 mm
Z = 4

Data collection top

Bruker Kappa APEXII CCD area-detector diffractometer	2804 independent reflections
Radiation source: fine-focus sealed tube	1961 reflections with I > 2σ(I)
Graphite monochromator	R_int = 0.039
ϕ and ω scans	θ_max = 29.3°, θ_min = 2.7°
Absorption correction: multi-scan (SADABS; Sheldrick, 1996)	h = −19→19
T_min = 0.544, T_max = 0.754	k = −12→12
12144 measured reflections	l = −11→11

Refinement top

Refinement on F²	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F² > 2σ(F²)] = 0.040	Hydrogen site location: inferred from neighbouring sites
wR(F²) = 0.113	H-atom parameters constrained
S = 1.00	w = 1/[σ²(F_o²) + (0.0572P)² + 1.0399P] where P = (F_o² + 2F_c²)/3
2804 reflections	(Δ/σ)_max < 0.001
118 parameters	Δρ_max = 1.43 e Å⁻³
3 restraints	Δρ_min = −0.68 e Å⁻³

Crystal data top

K⁺·C₆H₄IO₃S⁻·H₂O	V = 1028.33 (5) Å³
M_r = 340.17	Z = 4
Monoclinic, P2₁/c	Mo Kα radiation
a = 13.8993 (4) Å	µ = 3.70 mm⁻¹
b = 9.0678 (3) Å	T = 296 K
c = 8.1654 (2) Å	0.12 × 0.10 × 0.08 mm
β = 92.260 (2)°

Data collection top

Bruker Kappa APEXII CCD area-detector diffractometer	2804 independent reflections
Absorption correction: multi-scan (SADABS; Sheldrick, 1996)	1961 reflections with I > 2σ(I)
T_min = 0.544, T_max = 0.754	R_int = 0.039
12144 measured reflections

Refinement top

R[F² > 2σ(F²)] = 0.040	3 restraints
wR(F²) = 0.113	H-atom parameters constrained
S = 1.00	Δρ_max = 1.43 e Å⁻³
2804 reflections	Δρ_min = −0.68 e Å⁻³
118 parameters

Special details top

Geometry. Bond distances, angles etc. have been calculated using the rounded fractional coordinates. All su's are estimated from the variances of the (full) variance-covariance matrix. The cell e.s.d.'s are taken into account in the estimation of distances, angles and torsion angles

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

	x	y	z	U_iso*/U_eq
I1	0.31059 (3)	0.31442 (5)	0.46378 (5)	0.0594 (1)
K1	0.01753 (8)	0.29219 (13)	0.97719 (13)	0.0477 (4)
S1	0.13443 (7)	0.52155 (13)	0.66539 (13)	0.0349 (3)
O1	0.1225 (2)	0.5527 (4)	0.4923 (4)	0.0486 (13)
O1W	0.1268 (3)	0.5113 (5)	1.1461 (4)	0.0617 (16)
O2	0.1159 (3)	0.3703 (4)	0.7066 (5)	0.0579 (13)
O3	0.0822 (2)	0.6239 (5)	0.7625 (4)	0.0553 (14)
C1	0.2582 (3)	0.5494 (5)	0.7203 (5)	0.0340 (12)
C2	0.3324 (3)	0.4709 (5)	0.6507 (5)	0.0363 (12)
C3	0.4274 (3)	0.4961 (6)	0.7031 (6)	0.0485 (16)
C4	0.4485 (4)	0.5972 (7)	0.8240 (7)	0.061 (2)
C5	0.3762 (5)	0.6753 (7)	0.8924 (8)	0.066 (2)
C6	0.2817 (4)	0.6523 (6)	0.8416 (7)	0.0516 (17)
H1WA	0.07210	0.47480	1.17060	0.0930*
H1WB	0.13980	0.51720	1.24940	0.0930*
H3	0.47680	0.44410	0.65590	0.0580*
H4	0.51210	0.61260	0.85960	0.0730*
H5	0.39090	0.74440	0.97370	0.0780*
H6	0.23310	0.70620	0.88900	0.0620*

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
I1	0.0543 (2)	0.0664 (3)	0.0573 (2)	0.0127 (2)	0.0010 (2)	−0.0236 (2)
K1	0.0522 (6)	0.0492 (7)	0.0419 (6)	−0.0032 (5)	0.0056 (5)	−0.0034 (5)
S1	0.0299 (5)	0.0414 (6)	0.0337 (5)	0.0004 (4)	0.0041 (4)	0.0009 (4)
O1	0.0388 (17)	0.074 (3)	0.0328 (16)	0.0053 (16)	0.0004 (13)	0.0044 (15)
O1W	0.071 (3)	0.071 (3)	0.043 (2)	−0.003 (2)	−0.0001 (17)	0.0019 (19)
O2	0.0394 (18)	0.053 (2)	0.081 (3)	−0.0131 (16)	0.0005 (17)	0.018 (2)
O3	0.0424 (19)	0.075 (3)	0.049 (2)	0.0126 (18)	0.0087 (15)	−0.0112 (18)
C1	0.033 (2)	0.035 (2)	0.034 (2)	−0.0023 (17)	0.0020 (16)	−0.0002 (17)
C2	0.037 (2)	0.037 (2)	0.035 (2)	0.0006 (18)	0.0011 (17)	0.0011 (18)
C3	0.035 (2)	0.053 (3)	0.058 (3)	0.001 (2)	0.007 (2)	0.005 (2)
C4	0.041 (3)	0.069 (4)	0.072 (4)	−0.016 (3)	−0.014 (3)	0.000 (3)
C5	0.063 (4)	0.068 (4)	0.065 (4)	−0.021 (3)	−0.010 (3)	−0.020 (3)
C6	0.049 (3)	0.056 (3)	0.050 (3)	−0.003 (2)	0.004 (2)	−0.014 (2)

Geometric parameters (Å, º) top

I1—C2	2.097 (4)	O1W—H1WB	0.8600
K1—O1W	2.827 (4)	O1W—H1WA	0.8600
K1—O2	2.737 (4)	C1—C6	1.390 (7)
K1—S1ⁱ	3.4125 (16)	C1—C2	1.393 (6)
K1—O1ⁱ	2.933 (3)	C2—C3	1.391 (6)
K1—O3ⁱ	2.805 (4)	C3—C4	1.371 (8)
K1—O1Wⁱⁱ	2.838 (4)	C4—C5	1.367 (9)
K1—O3ⁱⁱ	2.693 (3)	C5—C6	1.378 (9)
K1—O2ⁱⁱⁱ	2.711 (4)	C3—H3	0.9300
S1—O1	1.444 (3)	C4—H4	0.9300
S1—O2	1.438 (4)	C5—H5	0.9300
S1—O3	1.436 (4)	C6—H6	0.9300
S1—C1	1.779 (4)

I1···O1	3.407 (3)	O3···H6	2.4200
I1···O2	3.455 (4)	O3···H1WAⁱⁱ	2.4100
I1···K1^iv	4.1921 (12)	C2···I1ⁱⁱⁱ	3.658 (4)
I1···C2^iv	3.658 (4)	C2···H5^viii	3.0800
I1···H4^v	3.3500	C3···H5^viii	3.0400
K1···I1ⁱⁱⁱ	4.1921 (12)	H1WA···O1^vii	2.7800
O1···I1	3.407 (3)	H1WB···O1^vii	2.0300
O1···O1W^vi	2.855 (5)	H4···I1^ix	3.3500
O1W···O1^vii	2.855 (5)	H5···C2^x	3.0800
O2···I1	3.455 (4)	H5···C3^x	3.0400
O1···H6^viii	2.8200	H6···O3	2.4200
O1···H1WA^vi	2.7800	H6···O1^x	2.8200
O1···H1WB^vi	2.0300

O1W—K1—O2	86.34 (11)	O3—S1—C1	105.9 (2)
S1ⁱ—K1—O1W	170.16 (8)	K1^xi—S1—O3	53.42 (14)
O1ⁱ—K1—O1W	145.53 (10)	K1^xi—S1—C1	124.29 (16)
O1W—K1—O3ⁱ	164.60 (12)	K1^xi—O1—S1	96.47 (16)
O1W—K1—O1Wⁱⁱ	95.19 (13)	K1—O1W—K1ⁱⁱ	84.81 (11)
O1W—K1—O3ⁱⁱ	72.52 (11)	K1—O2—S1	122.4 (2)
O1W—K1—O2ⁱⁱⁱ	78.36 (12)	K1—O2—K1^iv	99.37 (13)
S1ⁱ—K1—O2	103.47 (9)	K1^iv—O2—S1	116.5 (2)
O1ⁱ—K1—O2	127.91 (11)	K1^xi—O3—S1	102.30 (17)
O2—K1—O3ⁱ	80.00 (11)	K1ⁱⁱ—O3—S1	154.9 (3)
O1Wⁱⁱ—K1—O2	85.40 (12)	K1^xi—O3—K1ⁱⁱ	98.13 (12)
O2—K1—O3ⁱⁱ	148.56 (13)	K1ⁱⁱ—O1W—H1WB	115.00
O2—K1—O2ⁱⁱⁱ	116.37 (13)	K1—O1W—H1WB	128.00
S1ⁱ—K1—O1ⁱ	24.87 (7)	H1WA—O1W—H1WB	87.00
S1ⁱ—K1—O3ⁱ	24.28 (8)	K1—O1W—H1WA	52.00
S1ⁱ—K1—O1Wⁱⁱ	84.90 (9)	K1ⁱⁱ—O1W—H1WA	73.00
S1ⁱ—K1—O3ⁱⁱ	98.14 (9)	S1—C1—C6	118.2 (4)
S1ⁱ—K1—O2ⁱⁱⁱ	97.67 (9)	C2—C1—C6	118.5 (4)
O1ⁱ—K1—O3ⁱ	49.09 (10)	S1—C1—C2	123.3 (3)
O1ⁱ—K1—O1Wⁱⁱ	91.88 (11)	I1—C2—C3	116.3 (3)
O1ⁱ—K1—O3ⁱⁱ	77.19 (11)	C1—C2—C3	120.0 (4)
O1ⁱ—K1—O2ⁱⁱⁱ	81.79 (11)	I1—C2—C1	123.7 (3)
O1Wⁱⁱ—K1—O3ⁱ	76.77 (12)	C2—C3—C4	120.3 (4)
O3ⁱ—K1—O3ⁱⁱ	116.67 (10)	C3—C4—C5	120.1 (5)
O2ⁱⁱⁱ—K1—O3ⁱ	114.11 (12)	C4—C5—C6	120.4 (6)
O1Wⁱⁱ—K1—O3ⁱⁱ	73.97 (11)	C1—C6—C5	120.7 (5)
O1Wⁱⁱ—K1—O2ⁱⁱⁱ	156.45 (12)	C2—C3—H3	120.00
O2ⁱⁱⁱ—K1—O3ⁱⁱ	82.50 (12)	C4—C3—H3	120.00
O1—S1—O2	113.6 (2)	C3—C4—H4	120.00
O1—S1—O3	111.9 (2)	C5—C4—H4	120.00
O1—S1—C1	106.95 (18)	C4—C5—H5	120.00
K1^xi—S1—O1	58.66 (14)	C6—C5—H5	120.00
O2—S1—O3	112.8 (2)	C1—C6—H6	120.00
O2—S1—C1	104.9 (2)	C5—C6—H6	120.00
K1^xi—S1—O2	130.67 (17)

O2—K1—O1W—K1ⁱⁱ	85.04 (11)	O2—S1—O1—K1^xi	124.5 (2)
O1ⁱ—K1—O1W—K1ⁱⁱ	−100.99 (19)	O3—S1—O1—K1^xi	−4.7 (2)
O1Wⁱⁱ—K1—O1W—K1ⁱⁱ	0.00 (10)	C1—S1—O1—K1^xi	−120.27 (17)
O3ⁱⁱ—K1—O1W—K1ⁱⁱ	−71.38 (11)	O1—S1—O2—K1	−139.0 (2)
O2ⁱⁱⁱ—K1—O1W—K1ⁱⁱ	−157.09 (12)	O1—S1—O2—K1^iv	−16.9 (3)
O1W—K1—O2—S1	−42.7 (3)	O3—S1—O2—K1	−10.3 (3)
O1W—K1—O2—K1^iv	−172.53 (14)	O3—S1—O2—K1^iv	111.9 (2)
S1ⁱ—K1—O2—S1	136.5 (2)	C1—S1—O2—K1	104.5 (2)
S1ⁱ—K1—O2—K1^iv	6.62 (12)	C1—S1—O2—K1^iv	−133.3 (2)
O1ⁱ—K1—O2—S1	141.7 (2)	K1^xi—S1—O2—K1	−70.9 (3)
O1ⁱ—K1—O2—K1^iv	11.79 (19)	K1^xi—S1—O2—K1^iv	51.3 (3)
O3ⁱ—K1—O2—S1	130.2 (3)	O1—S1—O3—K1^xi	5.0 (2)
O3ⁱ—K1—O2—K1^iv	0.34 (12)	O1—S1—O3—K1ⁱⁱ	148.8 (4)
O1Wⁱⁱ—K1—O2—S1	52.9 (3)	O2—S1—O3—K1^xi	−124.6 (2)
O1Wⁱⁱ—K1—O2—K1^iv	−77.01 (13)	O2—S1—O3—K1ⁱⁱ	19.2 (5)
O3ⁱⁱ—K1—O2—S1	4.4 (4)	C1—S1—O3—K1^xi	121.20 (17)
O3ⁱⁱ—K1—O2—K1^iv	−125.51 (18)	C1—S1—O3—K1ⁱⁱ	−95.0 (5)
O2ⁱⁱⁱ—K1—O2—S1	−117.8 (3)	K1^xi—S1—O3—K1ⁱⁱ	143.8 (5)
O2ⁱⁱⁱ—K1—O2—K1^iv	112.39 (14)	O1—S1—C1—C2	−59.9 (4)
O2—K1—S1ⁱ—O1ⁱ	170.27 (18)	O1—S1—C1—C6	121.7 (4)
O2—K1—S1ⁱ—O2ⁱ	74.8 (2)	O2—S1—C1—C2	61.1 (4)
O2—K1—S1ⁱ—O3ⁱ	−15.2 (2)	O2—S1—C1—C6	−117.4 (4)
O2—K1—S1ⁱ—C1ⁱ	−99.86 (19)	O3—S1—C1—C2	−179.4 (4)
O1W—K1—O1ⁱ—S1ⁱ	175.60 (18)	O3—S1—C1—C6	2.2 (4)
O2—K1—O1ⁱ—S1ⁱ	−12.0 (2)	K1^xi—S1—C1—C2	−123.1 (3)
O2—K1—O3ⁱ—S1ⁱ	165.0 (2)	K1^xi—S1—C1—C6	58.5 (4)
O2—K1—O3ⁱ—K1^iv	−0.34 (12)	S1—C1—C2—I1	2.7 (6)
O1W—K1—O1Wⁱⁱ—K1ⁱⁱ	0.00 (11)	S1—C1—C2—C3	−178.3 (4)
O2—K1—O1Wⁱⁱ—K1ⁱⁱ	−85.89 (11)	C6—C1—C2—I1	−178.9 (4)
O1W—K1—O3ⁱⁱ—S1ⁱⁱ	63.9 (4)	C6—C1—C2—C3	0.1 (7)
O1W—K1—O3ⁱⁱ—K1ⁱⁱⁱ	−80.44 (12)	S1—C1—C6—C5	178.1 (4)
O2—K1—O3ⁱⁱ—S1ⁱⁱ	13.9 (6)	C2—C1—C6—C5	−0.4 (8)
O2—K1—O3ⁱⁱ—K1ⁱⁱⁱ	−130.4 (2)	I1—C2—C3—C4	179.6 (4)
O1W—K1—O2ⁱⁱⁱ—K1ⁱⁱⁱ	73.96 (12)	C1—C2—C3—C4	0.5 (7)
O1W—K1—O2ⁱⁱⁱ—S1ⁱⁱⁱ	−152.5 (3)	C2—C3—C4—C5	−0.8 (9)
O2—K1—O2ⁱⁱⁱ—K1ⁱⁱⁱ	153.89 (12)	C3—C4—C5—C6	0.6 (9)
O2—K1—O2ⁱⁱⁱ—S1ⁱⁱⁱ	−72.6 (3)	C4—C5—C6—C1	0.1 (9)

Symmetry codes: (i) −x, y−1/2, −z+3/2; (ii) −x, −y+1, −z+2; (iii) x, −y+1/2, z+1/2; (iv) x, −y+1/2, z−1/2; (v) −x+1, y−1/2, −z+3/2; (vi) x, y, z−1; (vii) x, y, z+1; (viii) x, −y+3/2, z−1/2; (ix) −x+1, y+1/2, −z+3/2; (x) x, −y+3/2, z+1/2; (xi) −x, y+1/2, −z+3/2.

Hydrogen-bond geometry (Å, º) top

D—H···A	D—H	H···A	D···A	D—H···A
O1W—H1WB···O1^vii	0.86	2.03	2.855 (5)	160
O1W—H1WA···O3ⁱⁱ	0.86	2.41	3.266 (5)	179
C6—H6···O3	0.93	2.42	2.834 (6)	107

Symmetry codes: (ii) −x, −y+1, −z+2; (vii) x, y, z+1.

Experimental details

Crystal data
Chemical formula	K⁺·C₆H₄IO₃S⁻·H₂O
M_r	340.17
Crystal system, space group	Monoclinic, P2₁/c
Temperature (K)	296
a, b, c (Å)	13.8993 (4), 9.0678 (3), 8.1654 (2)
β (°)	92.260 (2)
V (Å³)	1028.33 (5)
Z	4
Radiation type	Mo Kα
µ (mm⁻¹)	3.70
Crystal size (mm)	0.12 × 0.10 × 0.08

Data collection
Diffractometer	Bruker Kappa APEXII CCD area-detector diffractometer
Absorption correction	Multi-scan (SADABS; Sheldrick, 1996)
T_min, T_max	0.544, 0.754
No. of measured, independent and observed [I > 2σ(I)] reflections	12144, 2804, 1961
R_int	0.039
(sin θ/λ)_max (Å⁻¹)	0.688

Refinement
R[F² > 2σ(F²)], wR(F²), S	0.040, 0.113, 1.00
No. of reflections	2804
No. of parameters	118
No. of restraints	3
H-atom treatment	H-atom parameters constrained
Δρ_max, Δρ_min (e Å⁻³)	1.43, −0.68

Computer programs: APEX2 (Bruker, 2007), SAINT (Bruker, 2007), SHELXS97 (Sheldrick, 2008), SHELXL97 (Sheldrick, 2008), PLATON (Spek, 2003).

Hydrogen-bond geometry (Å, º) top

D—H···A	D—H	H···A	D···A	D—H···A
O1W—H1WB···O1ⁱ	0.86	2.03	2.855 (5)	160
O1W—H1WA···O3ⁱⁱ	0.86	2.41	3.266 (5)	179

Symmetry codes: (i) x, y, z+1; (ii) −x, −y+1, −z+2.

Acknowledgements

The authors acknowledge the Higher Education Commission of Pakistan for funding under its Indigenous 5000 PhD Scholarship Scheme, Batch II (PIN 042-120607-Ps2-183).

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