addenda and errata\(\def\hfill{\hskip 5em}\def\hfil{\hskip 3em}\def\eqno#1{\hfil {#1}}\)

Journal logoSTRUCTURAL
CHEMISTRY
ISSN: 2053-2296

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

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aInstitut für Anorganische Chemie, Christian-Albrechts-Universität zu Kiel, Max-Eyth-Strasse 2, 24118 Kiel, Germany
*Correspondence e-mail: stock@ac.uni-kiel.de

(Received 15 April 2011; accepted 27 April 2011; online 5 May 2011)

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)[Maniam, P. & Stock, N. (2011). Acta Cryst. C67, m73-m76.], 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 top

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)] top
Crystal data top
[Sn2(C6H4O6PS)(OH)]Z = 2
Mr = 489.56F(000) = 456
Triclinic, P1Dx = 2.847 Mg m3
Hall symbol: -P 1Mo Kα radiation, λ = 0.71073 Å
a = 7.0045 (14) ÅCell parameters from 1556 reflections
b = 8.487 (2) Åθ = 1.9–28.2°
c = 10.0570 (17) ŵ = 4.72 mm1
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) Å3
Data collection top
Stoe IPDS-1
diffractometer
2550 independent reflections
Radiation source: fine-focus sealed tube2146 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.048
φ scansθmax = 28.1°, θmin = 2.5°
Absorption correction: numerical
(XRED rev 1.19 and X-SHAPE rev 1.06)
h = 99
Tmin = 0.380, Tmax = 0.581k = 1111
6691 measured reflectionsl = 1313
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)] = 0.025H-atom parameters constrained
wR(F2) = 0.066 w = 1/[σ2(Fo2) + (0.0397P)2]
where P = (Fo2 + 2Fc2)/3
S = 1.02(Δ/σ)max = 0.001
2550 reflectionsΔρmax = 0.79 e Å3
155 parametersΔρmin = 1.08 e Å3
0 restraintsExtinction correction: SHELXL97 (Sheldrick, 2008), Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4
Primary atom site location: structure-invariant direct methodsExtinction coefficient: 0.0121 (9)
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
Sn10.18614 (4)0.83666 (3)0.57934 (2)0.01832 (10)
Sn20.35359 (4)0.61742 (3)0.35282 (2)0.01956 (10)
P10.12971 (14)0.57551 (11)0.34654 (8)0.01184 (19)
S10.37171 (15)0.93625 (12)0.21627 (8)0.0192 (2)
O10.0710 (4)0.6751 (3)0.3976 (2)0.0150 (5)
O20.1080 (4)0.4085 (3)0.3189 (2)0.0178 (5)
O30.2898 (4)0.5661 (3)0.4465 (2)0.0173 (5)
O40.2573 (5)0.9067 (4)0.3215 (3)0.0323 (7)
O50.5823 (5)0.8540 (4)0.2319 (3)0.0270 (7)
O60.3415 (5)1.1096 (4)0.2013 (3)0.0290 (7)
O70.4330 (4)0.7917 (3)0.4877 (2)0.0164 (5)
H70.55080.83950.50440.025*
C10.1893 (6)0.6797 (4)0.1859 (3)0.0158 (7)
C20.2372 (10)0.5963 (6)0.0754 (4)0.0482 (16)
H20.23510.48610.08370.058*
C30.2879 (12)0.6763 (6)0.0469 (5)0.057 (2)
H30.31800.62030.12110.069*
C40.2942 (6)0.8397 (5)0.0594 (3)0.0213 (8)
C50.2430 (7)0.9258 (5)0.0479 (4)0.0253 (9)
H50.24551.03590.03890.030*
C60.1875 (7)0.8459 (5)0.1701 (4)0.0260 (9)
H60.14870.90440.24230.031*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Sn10.02088 (18)0.01538 (14)0.01944 (15)0.00646 (11)0.00125 (10)0.00118 (9)
Sn20.01846 (18)0.02484 (16)0.01551 (14)0.00269 (12)0.00038 (9)0.00787 (10)
P10.0122 (5)0.0145 (4)0.0075 (4)0.0030 (4)0.0025 (3)0.0007 (3)
S10.0209 (5)0.0235 (5)0.0096 (4)0.0031 (4)0.0045 (3)0.0022 (3)
O10.0129 (14)0.0192 (12)0.0121 (11)0.0036 (11)0.0035 (9)0.0019 (9)
O20.0247 (17)0.0140 (12)0.0138 (11)0.0049 (11)0.0020 (10)0.0012 (9)
O30.0147 (15)0.0226 (13)0.0135 (11)0.0051 (11)0.0016 (9)0.0020 (10)
O40.032 (2)0.050 (2)0.0148 (13)0.0133 (16)0.0001 (11)0.0001 (13)
O50.0213 (18)0.0370 (17)0.0170 (13)0.0009 (14)0.0059 (11)0.0030 (12)
O60.039 (2)0.0227 (15)0.0184 (13)0.0017 (14)0.0080 (12)0.0043 (11)
O70.0104 (15)0.0216 (13)0.0161 (11)0.0012 (11)0.0031 (9)0.0049 (9)
C10.017 (2)0.0190 (17)0.0106 (14)0.0047 (15)0.0027 (12)0.0000 (13)
C20.103 (5)0.022 (2)0.021 (2)0.023 (3)0.026 (2)0.0072 (17)
C30.126 (6)0.027 (2)0.020 (2)0.025 (3)0.032 (3)0.0093 (18)
C40.024 (2)0.0267 (19)0.0105 (15)0.0062 (17)0.0060 (14)0.0015 (14)
C50.041 (3)0.0223 (19)0.0143 (17)0.0131 (19)0.0088 (16)0.0033 (14)
C60.046 (3)0.0216 (19)0.0125 (16)0.0136 (19)0.0103 (16)0.0051 (14)
Geometric parameters (Å, º) top
Sn1—O12.427 (3)S1—C41.780 (3)
Sn1—O2i2.124 (2)O2—Sn1i2.124 (2)
Sn1—O5ii2.410 (3)O3—Sn2i2.344 (2)
Sn1—O72.155 (3)O5—Sn1v2.410 (3)
Sn2—O12.246 (3)O7—H70.8400
Sn2—O3i2.344 (2)C1—C21.386 (5)
Sn2—O3iii2.726 (3)C1—C61.391 (5)
Sn2—O6iv2.586 (3)C2—C31.381 (6)
Sn2—O72.108 (3)C2—H20.9300
P1—O11.545 (3)C3—C41.384 (6)
P1—O21.532 (3)C3—H30.9300
P1—O31.535 (3)C4—C51.373 (6)
P1—C11.795 (3)C5—C61.391 (5)
S1—O41.460 (4)C5—H50.9300
S1—O51.472 (3)C6—H60.9300
S1—O61.462 (4)
O2i—Sn1—O791.85 (10)P1—O1—Sn1136.42 (15)
O2i—Sn1—O5ii78.75 (11)Sn2—O1—Sn199.92 (10)
O7—Sn1—O5ii80.68 (10)P1—O2—Sn1i135.22 (15)
O2i—Sn1—O176.93 (9)P1—O3—Sn2i126.01 (14)
O7—Sn1—O169.83 (10)S1—O5—Sn1v133.80 (16)
O5ii—Sn1—O1140.72 (10)Sn2—O7—Sn1114.23 (12)
O1—Sn2—O3i83.17 (9)Sn2—O7—H7122.9
O3i—Sn2—O3iii74.26 (8)Sn1—O7—H7122.9
O3iii—Sn2—O6iv119.16 (10)C2—C1—C6118.8 (3)
O6iv—Sn2—O173.59 (10)C2—C1—P1120.6 (3)
O7—Sn2—O174.32 (9)C6—C1—P1120.5 (3)
O6iv—Sn2—O3i152.18 (9)C3—C2—C1120.2 (4)
O1—Sn2—O3iii147.71 (10)C3—C2—H2119.9
O2—P1—O3114.80 (16)C1—C2—H2119.9
O2—P1—O1109.26 (16)C2—C3—C4120.2 (4)
O3—P1—O1109.44 (15)C2—C3—H3119.9
O2—P1—C1105.37 (16)C4—C3—H3119.9
O3—P1—C1109.46 (16)C5—C4—C3120.6 (3)
O1—P1—C1108.27 (16)C5—C4—S1120.4 (3)
O4—S1—O6114.6 (2)C3—C4—S1119.1 (3)
O4—S1—O5110.96 (19)C4—C5—C6119.1 (4)
O6—S1—O5112.1 (2)C4—C5—H5120.5
O4—S1—C4107.95 (19)C6—C5—H5120.5
O6—S1—C4105.61 (18)C1—C6—C5121.0 (4)
O5—S1—C4104.99 (19)C1—C6—H6119.5
P1—O1—Sn2120.56 (15)C5—C6—H6119.5
O2—P1—O1—Sn222.08 (19)O3i—Sn2—O7—Sn173.83 (12)
O3—P1—O1—Sn2148.56 (14)O2i—Sn1—O7—Sn264.68 (13)
C1—P1—O1—Sn292.19 (18)O5ii—Sn1—O7—Sn2142.96 (13)
O2—P1—O1—Sn1133.51 (19)O1—Sn1—O7—Sn210.67 (10)
O3—P1—O1—Sn17.0 (2)O2—P1—C1—C210.4 (5)
C1—P1—O1—Sn1112.2 (2)O3—P1—C1—C2113.5 (4)
O7—Sn2—O1—P1172.42 (17)O1—P1—C1—C2127.2 (4)
O3i—Sn2—O1—P188.70 (16)O2—P1—C1—C6169.4 (4)
O7—Sn2—O1—Sn19.22 (9)O3—P1—C1—C666.7 (4)
O3i—Sn2—O1—Sn174.49 (10)O1—P1—C1—C652.6 (4)
O2i—Sn1—O1—P171.2 (2)C6—C1—C2—C31.9 (9)
O7—Sn1—O1—P1168.1 (2)P1—C1—C2—C3178.3 (5)
O5ii—Sn1—O1—P1124.3 (2)C1—C2—C3—C41.0 (11)
O2i—Sn1—O1—Sn287.68 (11)C2—C3—C4—C52.5 (10)
O7—Sn1—O1—Sn29.25 (9)C2—C3—C4—S1177.0 (5)
O5ii—Sn1—O1—Sn234.56 (19)O4—S1—C4—C5129.6 (4)
O3—P1—O2—Sn1i20.6 (3)O6—S1—C4—C56.6 (4)
O1—P1—O2—Sn1i102.7 (2)O5—S1—C4—C5112.0 (4)
C1—P1—O2—Sn1i141.1 (2)O4—S1—C4—C351.0 (5)
O2—P1—O3—Sn2i42.0 (2)O6—S1—C4—C3174.0 (5)
O1—P1—O3—Sn2i81.3 (2)O5—S1—C4—C367.4 (5)
C1—P1—O3—Sn2i160.22 (18)C3—C4—C5—C60.9 (8)
O4—S1—O5—Sn1v46.6 (3)S1—C4—C5—C6178.5 (4)
O6—S1—O5—Sn1v82.9 (3)C2—C1—C6—C53.5 (7)
C4—S1—O5—Sn1v163.0 (2)P1—C1—C6—C5176.7 (4)
O1—Sn2—O7—Sn111.25 (10)C4—C5—C6—C12.0 (7)
Symmetry codes: (i) x, y+1, z+1; (ii) x1, y, z+1; (iii) x1, y, z; (iv) x, y+2, z; (v) x+1, y, z1.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O7—H7···O4ii0.842.192.878 (4)139
Symmetry code: (ii) x1, y, z+1.
 

References

First citationManiam, P. & Stock, N. (2011). Acta Cryst. C67, m73–m76.  Web of Science CSD CrossRef IUCr Journals Google Scholar

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Journal logoSTRUCTURAL
CHEMISTRY
ISSN: 2053-2296
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