A three-dimensional tin(II) phosphon­ato­benzene­sulfonate with Sn₄O₁₂ clusters. Corrigendum

An error in the scattering factors in the paper by Maniam & Stock [Acta Cryst. (2011), C67, m73–m76] is corrected.

In the paper by Maniam & Stock (2011), the S and P atoms were inadvertently refined using the scattering factors of the other element. A corrected CIF and structure factors are now available. Minor changes in the geometric parameters reported in the paper have occurred as a consequence, but all of the conclusions about the structure remain unchanged.

Supporting information

Computing details

Data collection: X-AREA (Stoe & Cie, 2008); cell refinement: X-AREA (Stoe & Cie, 2008); data reduction: X-AREA (Stoe & Cie, 2008); program(s) used to solve structure: SHELXS97 (Sheldrick, 2008); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008); molecular graphics: DIAMOND (Brandenburg, 2010); software used to prepare material for publication: XCIF in SHELXTL (Sheldrick, 2008).

Poly[µ-hydroxido-(µ7–4-phosphonatobenzenesulfonato)ditin(II)]

Crystal data

[Sn2(C6H4O6PS)(OH)]	Z = 2
Mr = 489.56	F(000) = 456
Triclinic, P1	Dx = 2.847 Mg m^−3
Hall symbol: -P 1	Mo Kα radiation, λ = 0.71073 Å
a = 7.0045 (14) Å	Cell parameters from 1556 reflections
b = 8.487 (2) Å	θ = 1.9–28.2°
c = 10.0570 (17) Å	µ = 4.72 mm^−1
α = 81.10 (2)°	T = 293 K
β = 86.17 (2)°	Plate, colourless
γ = 75.25 (3)°	0.14 × 0.10 × 0.07 mm
V = 571.0 (2) Å^3

Data collection

Stoe IPDS-1 diffractometer	2550 independent reflections
Radiation source: fine-focus sealed tube	2146 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.048
φ scans	θmax = 28.1°, θmin = 2.5°
Absorption correction: numerical (XRED rev 1.19 and X-SHAPE rev 1.06)	h = −9→9
Tmin = 0.380, Tmax = 0.581	k = −11→11
6691 measured reflections	l = −13→13

Refinement

Refinement on F^2	Secondary atom site location: difference Fourier map
Least-squares matrix: full	Hydrogen site location: inferred from neighbouring sites
R[F^2 > 2σ(F^2)] = 0.025	H-atom parameters constrained
wR(F^2) = 0.066	w = 1/[σ^2(Fo^2) + (0.0397P)^2] where P = (Fo^2 + 2Fc^2)/3
S = 1.02	(Δ/σ)max = 0.001
2550 reflections	Δρmax = 0.79 e Å^−3
155 parameters	Δρmin = −1.08 e Å^−3
0 restraints	Extinction correction: SHELXL97 (Sheldrick, 2008), Fc^*=kFc[1+0.001xFc^2λ^3/sin(2θ)]^-1/4
Primary atom site location: structure-invariant direct methods	Extinction coefficient: 0.0121 (9)

Special details

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 (Ų)

	x	y	z	Uiso*/Ueq
Sn1	−0.18614 (4)	0.83666 (3)	0.57934 (2)	0.01832 (10)
Sn2	−0.35359 (4)	0.61742 (3)	0.35282 (2)	0.01956 (10)
P1	0.12971 (14)	0.57551 (11)	0.34654 (8)	0.01184 (19)
S1	0.37171 (15)	0.93625 (12)	−0.21627 (8)	0.0192 (2)
O1	−0.0710 (4)	0.6751 (3)	0.3976 (2)	0.0150 (5)
O2	0.1080 (4)	0.4085 (3)	0.3189 (2)	0.0178 (5)
O3	0.2898 (4)	0.5661 (3)	0.4465 (2)	0.0173 (5)
O4	0.2573 (5)	0.9067 (4)	−0.3215 (3)	0.0323 (7)
O5	0.5823 (5)	0.8540 (4)	−0.2319 (3)	0.0270 (7)
O6	0.3415 (5)	1.1096 (4)	−0.2013 (3)	0.0290 (7)
O7	−0.4330 (4)	0.7917 (3)	0.4877 (2)	0.0164 (5)
H7	−0.5508	0.8395	0.5044	0.025*
C1	0.1893 (6)	0.6797 (4)	0.1859 (3)	0.0158 (7)
C2	0.2372 (10)	0.5963 (6)	0.0754 (4)	0.0482 (16)
H2	0.2351	0.4861	0.0837	0.058*
C3	0.2879 (12)	0.6763 (6)	−0.0469 (5)	0.057 (2)
H3	0.3180	0.6203	−0.1211	0.069*
C4	0.2942 (6)	0.8397 (5)	−0.0594 (3)	0.0213 (8)
C5	0.2430 (7)	0.9258 (5)	0.0479 (4)	0.0253 (9)
H5	0.2455	1.0359	0.0389	0.030*
C6	0.1875 (7)	0.8459 (5)	0.1701 (4)	0.0260 (9)
H6	0.1487	0.9044	0.2423	0.031*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Sn1	0.02088 (18)	0.01538 (14)	0.01944 (15)	−0.00646 (11)	−0.00125 (10)	−0.00118 (9)
Sn2	0.01846 (18)	0.02484 (16)	0.01551 (14)	−0.00269 (12)	−0.00038 (9)	−0.00787 (10)
P1	0.0122 (5)	0.0145 (4)	0.0075 (4)	−0.0030 (4)	0.0025 (3)	0.0007 (3)
S1	0.0209 (5)	0.0235 (5)	0.0096 (4)	−0.0031 (4)	0.0045 (3)	0.0022 (3)
O1	0.0129 (14)	0.0192 (12)	0.0121 (11)	−0.0036 (11)	0.0035 (9)	−0.0019 (9)
O2	0.0247 (17)	0.0140 (12)	0.0138 (11)	−0.0049 (11)	−0.0020 (10)	0.0012 (9)
O3	0.0147 (15)	0.0226 (13)	0.0135 (11)	−0.0051 (11)	−0.0016 (9)	0.0020 (10)
O4	0.032 (2)	0.050 (2)	0.0148 (13)	−0.0133 (16)	−0.0001 (11)	0.0001 (13)
O5	0.0213 (18)	0.0370 (17)	0.0170 (13)	0.0009 (14)	0.0059 (11)	−0.0030 (12)
O6	0.039 (2)	0.0227 (15)	0.0184 (13)	−0.0017 (14)	0.0080 (12)	0.0043 (11)
O7	0.0104 (15)	0.0216 (13)	0.0161 (11)	−0.0012 (11)	0.0031 (9)	−0.0049 (9)
C1	0.017 (2)	0.0190 (17)	0.0106 (14)	−0.0047 (15)	0.0027 (12)	0.0000 (13)
C2	0.103 (5)	0.022 (2)	0.021 (2)	−0.023 (3)	0.026 (2)	−0.0072 (17)
C3	0.126 (6)	0.027 (2)	0.020 (2)	−0.025 (3)	0.032 (3)	−0.0093 (18)
C4	0.024 (2)	0.0267 (19)	0.0105 (15)	−0.0062 (17)	0.0060 (14)	0.0015 (14)
C5	0.041 (3)	0.0223 (19)	0.0143 (17)	−0.0131 (19)	0.0088 (16)	−0.0033 (14)
C6	0.046 (3)	0.0216 (19)	0.0125 (16)	−0.0136 (19)	0.0103 (16)	−0.0051 (14)

Geometric parameters (Å, º)

Sn1—O1	2.427 (3)	S1—C4	1.780 (3)
Sn1—O2^i	2.124 (2)	O2—Sn1^i	2.124 (2)
Sn1—O5^ii	2.410 (3)	O3—Sn2^i	2.344 (2)
Sn1—O7	2.155 (3)	O5—Sn1^v	2.410 (3)
Sn2—O1	2.246 (3)	O7—H7	0.8400
Sn2—O3^i	2.344 (2)	C1—C2	1.386 (5)
Sn2—O3^iii	2.726 (3)	C1—C6	1.391 (5)
Sn2—O6^iv	2.586 (3)	C2—C3	1.381 (6)
Sn2—O7	2.108 (3)	C2—H2	0.9300
P1—O1	1.545 (3)	C3—C4	1.384 (6)
P1—O2	1.532 (3)	C3—H3	0.9300
P1—O3	1.535 (3)	C4—C5	1.373 (6)
P1—C1	1.795 (3)	C5—C6	1.391 (5)
S1—O4	1.460 (4)	C5—H5	0.9300
S1—O5	1.472 (3)	C6—H6	0.9300
S1—O6	1.462 (4)
O2^i—Sn1—O7	91.85 (10)	P1—O1—Sn1	136.42 (15)
O2^i—Sn1—O5^ii	78.75 (11)	Sn2—O1—Sn1	99.92 (10)
O7—Sn1—O5^ii	80.68 (10)	P1—O2—Sn1^i	135.22 (15)
O2^i—Sn1—O1	76.93 (9)	P1—O3—Sn2^i	126.01 (14)
O7—Sn1—O1	69.83 (10)	S1—O5—Sn1^v	133.80 (16)
O5^ii—Sn1—O1	140.72 (10)	Sn2—O7—Sn1	114.23 (12)
O1—Sn2—O3^i	83.17 (9)	Sn2—O7—H7	122.9
O3^i—Sn2—O3^iii	74.26 (8)	Sn1—O7—H7	122.9
O3^iii—Sn2—O6^iv	119.16 (10)	C2—C1—C6	118.8 (3)
O6^iv—Sn2—O1	73.59 (10)	C2—C1—P1	120.6 (3)
O7—Sn2—O1	74.32 (9)	C6—C1—P1	120.5 (3)
O6^iv—Sn2—O3^i	152.18 (9)	C3—C2—C1	120.2 (4)
O1—Sn2—O3^iii	147.71 (10)	C3—C2—H2	119.9
O2—P1—O3	114.80 (16)	C1—C2—H2	119.9
O2—P1—O1	109.26 (16)	C2—C3—C4	120.2 (4)
O3—P1—O1	109.44 (15)	C2—C3—H3	119.9
O2—P1—C1	105.37 (16)	C4—C3—H3	119.9
O3—P1—C1	109.46 (16)	C5—C4—C3	120.6 (3)
O1—P1—C1	108.27 (16)	C5—C4—S1	120.4 (3)
O4—S1—O6	114.6 (2)	C3—C4—S1	119.1 (3)
O4—S1—O5	110.96 (19)	C4—C5—C6	119.1 (4)
O6—S1—O5	112.1 (2)	C4—C5—H5	120.5
O4—S1—C4	107.95 (19)	C6—C5—H5	120.5
O6—S1—C4	105.61 (18)	C1—C6—C5	121.0 (4)
O5—S1—C4	104.99 (19)	C1—C6—H6	119.5
P1—O1—Sn2	120.56 (15)	C5—C6—H6	119.5
O2—P1—O1—Sn2	−22.08 (19)	O3^i—Sn2—O7—Sn1	73.83 (12)
O3—P1—O1—Sn2	−148.56 (14)	O2^i—Sn1—O7—Sn2	−64.68 (13)
C1—P1—O1—Sn2	92.19 (18)	O5^ii—Sn1—O7—Sn2	−142.96 (13)
O2—P1—O1—Sn1	133.51 (19)	O1—Sn1—O7—Sn2	10.67 (10)
O3—P1—O1—Sn1	7.0 (2)	O2—P1—C1—C2	−10.4 (5)
C1—P1—O1—Sn1	−112.2 (2)	O3—P1—C1—C2	113.5 (4)
O7—Sn2—O1—P1	172.42 (17)	O1—P1—C1—C2	−127.2 (4)
O3^i—Sn2—O1—P1	88.70 (16)	O2—P1—C1—C6	169.4 (4)
O7—Sn2—O1—Sn1	9.22 (9)	O3—P1—C1—C6	−66.7 (4)
O3^i—Sn2—O1—Sn1	−74.49 (10)	O1—P1—C1—C6	52.6 (4)
O2^i—Sn1—O1—P1	−71.2 (2)	C6—C1—C2—C3	1.9 (9)
O7—Sn1—O1—P1	−168.1 (2)	P1—C1—C2—C3	−178.3 (5)
O5^ii—Sn1—O1—P1	−124.3 (2)	C1—C2—C3—C4	1.0 (11)
O2^i—Sn1—O1—Sn2	87.68 (11)	C2—C3—C4—C5	−2.5 (10)
O7—Sn1—O1—Sn2	−9.25 (9)	C2—C3—C4—S1	177.0 (5)
O5^ii—Sn1—O1—Sn2	34.56 (19)	O4—S1—C4—C5	−129.6 (4)
O3—P1—O2—Sn1^i	20.6 (3)	O6—S1—C4—C5	−6.6 (4)
O1—P1—O2—Sn1^i	−102.7 (2)	O5—S1—C4—C5	112.0 (4)
C1—P1—O2—Sn1^i	141.1 (2)	O4—S1—C4—C3	51.0 (5)
O2—P1—O3—Sn2^i	−42.0 (2)	O6—S1—C4—C3	174.0 (5)
O1—P1—O3—Sn2^i	81.3 (2)	O5—S1—C4—C3	−67.4 (5)
C1—P1—O3—Sn2^i	−160.22 (18)	C3—C4—C5—C6	0.9 (8)
O4—S1—O5—Sn1^v	46.6 (3)	S1—C4—C5—C6	−178.5 (4)
O6—S1—O5—Sn1^v	−82.9 (3)	C2—C1—C6—C5	−3.5 (7)
C4—S1—O5—Sn1^v	163.0 (2)	P1—C1—C6—C5	176.7 (4)
O1—Sn2—O7—Sn1	−11.25 (10)	C4—C5—C6—C1	2.0 (7)

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

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
O7—H7···O4^ii	0.84	2.19	2.878 (4)	139

Symmetry code: (ii) x−1, y, z+1.