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In the title compound, [K(C9H6NO4S)(H2O)], (I), the K+ ion, surrounded by the N and O atoms of the quinolinol moiety (bidentate chelation), three O atoms from the sulfonate groups and a water mol­ecule, has a distorted octahedral geometry. The multiple coordination mode of the sulfonate group, the bidentate chelation of the oxine moiety and the hydrogen-bonded network lead to a supramolec­ular architecture in the crystal structure of (I).

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536803024309/cv6244sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536803024309/cv6244Isup2.hkl
Contains datablock I

CCDC reference: 198359

Key indicators

  • Single-crystal X-ray study
  • T = 293 K
  • Mean [sigma](C-C) = 0.004 Å
  • R factor = 0.046
  • wR factor = 0.156
  • Data-to-parameter ratio = 18.2

checkCIF/PLATON results

No syntax errors found




Alert level A PLAT029_ALERT_3_A _diffrn_measured_fraction_theta_full Low ....... 0.87
Alert level B REFLT03_ALERT_3_B Reflection count < 90% complete (theta max?) From the CIF: _diffrn_reflns_theta_max 30.00 From the CIF: _diffrn_reflns_theta_full 0.00 From the CIF: _reflns_number_total 2802 TEST2: Reflns within _diffrn_reflns_theta_max Count of symmetry unique reflns 3212 Completeness (_total/calc) 87.24%
Alert level C PLAT417_ALERT_2_C Short Inter D-H..H-D H1W .. H5 = 2.13 Ang.
1 ALERT level A = In general: serious problem 1 ALERT level B = Potentially serious problem 1 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 1 ALERT type 2 Indicator that the structure model may be wrong or deficient 2 ALERT type 3 Indicator that the structure quality may be low 0 ALERT type 4 Improvement, methodology, query or suggestion

Computing details top

Data collection: FEBO (Belletti, 1996); cell refinement: MolEN (Fair, 1990); data reduction: MolEN; program(s) used to solve structure: SIR97 (Altomare et al., 1999); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: PLATON97 (Spek, 1997); software used to prepare material for publication: PLATON97 (Spek, 1997).

aqua(8-hydroxyquinoline-5-sulfonato-κ2N,O)potassium(I) top
Crystal data top
[K(C9H6NO4S)(H2O)]F(000) = 576
Mr = 281.33Dx = 1.696 Mg m3
Monoclinic, P21/cMo Kα radiation, λ = 0.71069 Å
Hall symbol: -P 2ybcCell parameters from 25 reflections
a = 9.885 (2) Åθ = 3.2–30.0°
b = 10.083 (2) ŵ = 0.68 mm1
c = 11.269 (3) ÅT = 293 K
β = 101.14 (2)°Plate like, colourless
V = 1102.0 (4) Å30.37 × 0.29 × 0.21 mm
Z = 4
Data collection top
Philips PW 1100
diffractometer
2038 reflections with I > 2σ(I)
Radiation source: fine-focus sealed tubeRint = 0.024
Graphite monochromatorθmax = 30.0°, θmin = 3.2°
ω scansh = 013
Absorption correction: ψ scan
(North et al., 1968)
k = 014
Tmin = 0.787, Tmax = 0.870l = 1515
3023 measured reflections1 standard reflections every 100 reflections
2802 independent reflections intensity decay: none
Refinement top
Refinement on F2Primary atom site location: structure-invariant direct methods
Least-squares matrix: fullSecondary atom site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.046Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.157H-atom parameters constrained
S = 1.13 w = 1/[σ2(Fo2) + (0.0924P)2]
2802 reflections(Δ/σ)max < 0.001
154 parametersΔρmax = 0.65 e Å3
0 restraintsΔρmin = 0.68 e Å3
0 constraints
Special details top

Geometry. Bond distances, angles etc. have been calculated using the rounded fractional coordinates. All e.s.d.'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

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
K0.84921 (7)0.00150 (7)0.14905 (6)0.0285 (2)
S10.87498 (7)0.27622 (7)0.08417 (6)0.0222 (2)
O10.9203 (2)0.3012 (2)0.2136 (2)0.0337 (7)
O1W0.8808 (2)0.1431 (2)0.3638 (2)0.0350 (7)
O20.9375 (2)0.1562 (2)0.0463 (2)0.0315 (7)
O30.8904 (2)0.3908 (2)0.0102 (2)0.0347 (7)
O40.2698 (2)0.1895 (2)0.0202 (2)0.0277 (6)
N10.4368 (3)0.0206 (2)0.1621 (2)0.0239 (7)
C20.5189 (4)0.0639 (3)0.2293 (3)0.0281 (8)
C30.6642 (4)0.0572 (3)0.2513 (3)0.0280 (8)
C40.7258 (3)0.0438 (3)0.2005 (3)0.0246 (8)
C50.6953 (3)0.2449 (3)0.0638 (2)0.0191 (7)
C60.6056 (3)0.3268 (3)0.0105 (3)0.0230 (7)
C70.4618 (3)0.3097 (3)0.0287 (3)0.0249 (8)
C80.4073 (3)0.2094 (3)0.0305 (2)0.0196 (7)
C90.6423 (3)0.1368 (3)0.1242 (2)0.0179 (7)
C100.4964 (3)0.1200 (2)0.1070 (2)0.0175 (6)
H1W0.898900.088900.411400.0300*
H20.478600.132900.264900.0340*
H2W0.949900.186500.332000.0300*
H30.717100.120400.299400.0340*
H40.821300.051700.215600.0300*
H50.224900.241000.033600.0300*
H60.641000.395700.050100.0280*
H70.403700.366000.080600.0300*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
K0.0258 (3)0.0299 (3)0.0306 (3)0.0036 (3)0.0073 (3)0.0010 (3)
S10.0196 (3)0.0214 (3)0.0265 (3)0.0016 (3)0.0065 (3)0.0028 (3)
O10.0331 (12)0.0366 (12)0.0300 (11)0.0010 (11)0.0023 (10)0.0077 (10)
O1W0.0311 (12)0.0378 (12)0.0356 (12)0.0032 (10)0.0053 (10)0.0024 (10)
O20.0272 (11)0.0277 (11)0.0424 (12)0.0034 (10)0.0138 (10)0.0086 (9)
O30.0305 (12)0.0310 (12)0.0452 (13)0.0071 (10)0.0137 (10)0.0077 (10)
O40.0199 (9)0.0311 (11)0.0308 (10)0.0017 (9)0.0020 (8)0.0089 (9)
N10.0276 (12)0.0201 (11)0.0265 (12)0.0024 (10)0.0117 (10)0.0027 (9)
C20.0362 (16)0.0233 (13)0.0256 (14)0.0038 (13)0.0080 (12)0.0055 (11)
C30.0355 (16)0.0238 (13)0.0244 (14)0.0065 (13)0.0053 (12)0.0071 (11)
C40.0245 (13)0.0242 (13)0.0255 (13)0.0031 (12)0.0055 (11)0.0033 (11)
C50.0188 (11)0.0190 (12)0.0196 (12)0.0003 (10)0.0043 (10)0.0001 (9)
C60.0258 (14)0.0206 (12)0.0233 (12)0.0006 (11)0.0062 (11)0.0069 (10)
C70.0258 (13)0.0234 (13)0.0253 (13)0.0022 (12)0.0043 (11)0.0075 (11)
C80.0184 (12)0.0212 (12)0.0189 (12)0.0002 (11)0.0031 (10)0.0018 (10)
C90.0209 (12)0.0169 (11)0.0158 (11)0.0003 (10)0.0031 (9)0.0015 (9)
C100.0232 (12)0.0153 (11)0.0150 (10)0.0005 (10)0.0059 (9)0.0004 (9)
Geometric parameters (Å, º) top
K—O1W2.878 (2)N1—C101.371 (3)
K—O22.719 (2)C2—C31.411 (6)
K—O4i2.783 (2)C3—C41.368 (5)
K—N1i2.809 (3)C4—C91.423 (4)
K—O2ii2.697 (2)C5—C91.437 (4)
K—O1iii2.718 (2)C5—C61.372 (4)
S1—O11.463 (2)C6—C71.407 (4)
S1—O21.460 (2)C7—C81.377 (4)
S1—O31.450 (2)C8—C101.428 (4)
S1—C51.775 (3)C9—C101.428 (4)
O4—C81.357 (4)C2—H20.9303
O1W—H1W0.8096C3—H30.9294
O1W—H2W0.8318C4—H40.9297
O4—H50.8545C6—H60.9298
N1—C21.312 (4)C7—H70.9297
K···H4ii3.5172C8···C3x3.571 (4)
S1···Kiv3.8156 (14)C8···C2i3.476 (4)
S1···H42.8114C8···C2x3.510 (4)
S1···H2Wii3.1219C10···C10i3.427 (3)
S1···H1Wiv3.1613C2···H6iv3.0584
O1···C43.216 (4)C3···H6iv2.8127
O1···Kiv2.718 (2)C5···H2x3.0792
O1···O1Wii2.826 (3)C6···H2x3.0672
O1W···O1ii2.826 (3)C7···H2x2.9737
O1W···C7v3.403 (4)C8···H3x3.0071
O1W···O3vi3.065 (3)C8···H2x2.8481
O1W···O4v2.675 (3)C9···H2x2.9932
O1W···O3iii2.924 (3)C10···H2x2.8661
O2···C43.176 (4)H1W···O3vi2.5525
O3···O1Wvii3.065 (3)H1W···O4v2.9132
O3···O3viii3.129 (3)H1W···H5v2.1284
O3···O1Wiv2.924 (3)H1W···S1iii3.1613
O4···O1Wix2.675 (3)H1W···O3iii2.1792
O4···N12.676 (3)H2···C5xi3.0792
O1···H42.7010H2···C6xi3.0672
O1···H2Wii2.0255H2···C7xi2.9737
O1W···H5v1.8241H2···C8xi2.8481
O1W···H7v2.7621H2···C9xi2.9932
O2···H42.6299H2···C10xi2.8661
O3···H2Wvii2.8909H2W···O3vi2.8909
O3···H1Wiv2.1792H2W···H5v2.1915
O3···H62.4279H2W···S1ii3.1219
O3···H1Wvii2.5525H2W···O1ii2.0255
O4···H1Wix2.9132H3···O4xi2.7788
O4···H3x2.7788H3···C8xi3.0071
N1···O42.676 (3)H4···S12.8114
C2···C7xi3.577 (5)H4···O12.7010
C2···C8xi3.510 (4)H4···O22.6299
C2···C7i3.385 (5)H4···Kii3.5172
C2···C8i3.476 (4)H5···H72.3140
C3···C8xi3.572 (4)H5···O1Wix1.8241
C3···C8i3.474 (4)H5···H1Wix2.1284
C4···O13.216 (4)H5···H2Wix2.1915
C4···O23.176 (4)H6···O32.4279
C7···C2x3.577 (5)H6···C2iii3.0584
C7···O1Wix3.403 (4)H6···C3iii2.8127
C7···C2i3.385 (5)H7···H52.3140
C8···C3i3.474 (4)H7···O1Wix2.7621
O1W—K—O2154.26 (7)C2—N1—C10117.7 (3)
O1W—K—O4i103.08 (7)Ki—N1—C10122.87 (18)
O1W—K—N1i101.16 (7)Ki—N1—C2119.3 (2)
O1W—K—O2ii82.60 (7)N1—C2—C3124.4 (3)
O1iii—K—O1W78.92 (7)C2—C3—C4118.8 (3)
O2—K—O4i94.46 (7)C3—C4—C9119.4 (3)
O2—K—N1i104.17 (7)S1—C5—C6119.0 (2)
O2—K—O2ii83.61 (7)S1—C5—C9121.4 (2)
O1iii—K—O287.06 (7)C6—C5—C9119.6 (3)
O4i—K—N1i57.18 (6)C5—C6—C7122.1 (3)
O2ii—K—O4i75.89 (7)C6—C7—C8119.9 (3)
O1iii—K—O4i170.06 (7)O4—C8—C10116.7 (2)
O2ii—K—N1i132.70 (7)O4—C8—C7123.1 (3)
O1iii—K—N1i112.92 (7)C7—C8—C10120.2 (3)
O1iii—K—O2ii114.05 (7)C4—C9—C5124.3 (3)
O1—S1—O2111.65 (13)C4—C9—C10117.2 (2)
O1—S1—O3112.97 (13)C5—C9—C10118.5 (2)
O1—S1—C5105.41 (12)N1—C10—C9122.5 (2)
O2—S1—O3113.27 (13)C8—C10—C9119.8 (2)
O2—S1—C5106.52 (13)N1—C10—C8117.8 (3)
O3—S1—C5106.33 (13)N1—C2—H2117.78
K—O2—S1129.33 (12)C3—C2—H2117.78
K—O2—Kii96.39 (7)C2—C3—H3120.56
Kii—O2—S1133.94 (13)C4—C3—H3120.59
Ki—O4—C8125.00 (17)C3—C4—H4120.37
H1W—O1W—H2W111.86C9—C4—H4120.26
K—O1W—H1W107.22C5—C6—H6118.94
K—O1W—H2W96.44C7—C6—H6119.00
C8—O4—H5110.20C6—C7—H7120.05
Ki—O4—H5124.76C8—C7—H7120.08
O1W—K—O2—S1128.06 (16)O1—S1—O2—Kii14.5 (2)
O1W—K—O2—Kii57.95 (17)O3—S1—O2—K73.91 (17)
O4i—K—O2—S198.75 (15)O3—S1—O2—Kii114.39 (17)
O4i—K—O2—Kii75.24 (7)C5—S1—O2—K42.63 (17)
N1i—K—O2—S141.50 (16)C5—S1—O2—Kii129.07 (15)
N1i—K—O2—Kii132.49 (7)O1—S1—C5—C6119.4 (2)
O2ii—K—O2—S1173.99 (16)O3—S1—C5—C60.8 (3)
O2ii—K—O2—Kii0.02 (11)O3—S1—C5—C9179.8 (2)
O1iii—K—O2—S171.40 (15)Ki—O4—C8—C104.8 (3)
O1iii—K—O2—Kii114.60 (7)Ki—O4—C8—C7175.3 (2)
O1W—K—O4i—C8i89.6 (2)Ki—N1—C2—C3174.2 (2)
O2—K—O4i—C8i109.4 (2)C2—N1—C10—C8177.9 (2)
O1W—K—N1i—C2i83.1 (2)C10—N1—C2—C31.8 (4)
O1W—K—N1i—C10i92.72 (18)Ki—N1—C10—C86.2 (3)
O2—K—N1i—C2i92.3 (2)Ki—N1—C10—C9173.43 (17)
O2—K—N1i—C10i91.88 (18)C2—N1—C10—C92.5 (4)
O1W—K—O2ii—Kii158.21 (7)N1—C2—C3—C40.3 (5)
O1W—K—O2ii—S1ii15.33 (16)C2—C3—C4—C91.9 (5)
O2—K—O2ii—Kii0.02 (9)C3—C4—C9—C5178.5 (3)
O2—K—O2ii—S1ii173.54 (17)C3—C4—C9—C101.2 (4)
O1W—K—O1iii—S1iii41.47 (15)S1—C5—C6—C7178.5 (2)
O2—K—O1iii—S1iii160.22 (15)S1—C5—C9—C42.4 (4)
N1i—K—O1W—H2W135.82S1—C5—C9—C10177.89 (18)
O2ii—K—O1W—H1W118.94C6—C5—C9—C4178.2 (3)
O2ii—K—O1W—H2W3.65C6—C5—C9—C101.5 (4)
O1iii—K—O1W—H1W2.57C9—C5—C6—C70.9 (4)
O1iii—K—O1W—H2W112.72C5—C6—C7—C81.0 (5)
O1W—K—O4i—H5i92.88C6—C7—C8—C102.1 (4)
O2—K—O4i—H5i68.15C6—C7—C8—O4177.9 (3)
N1i—K—O1W—H1W108.88O4—C8—C10—N11.0 (3)
O2—K—O1W—H2W54.50C7—C8—C10—N1178.9 (2)
O4i—K—O1W—H1W167.46C7—C8—C10—C91.5 (4)
O2—K—O1W—H1W60.80O4—C8—C10—C9178.6 (2)
O4i—K—O1W—H2W77.24C4—C9—C10—N11.0 (4)
O2—S1—C5—C6121.9 (2)C5—C9—C10—N1179.3 (2)
O2—S1—C5—C958.7 (2)C5—C9—C10—C80.4 (3)
O1—S1—C5—C960.0 (2)C4—C9—C10—C8179.4 (2)
O1—S1—O2—K157.21 (13)
Symmetry codes: (i) x+1, y, z; (ii) x+2, y, z; (iii) x, y+1/2, z1/2; (iv) x, y+1/2, z+1/2; (v) x+1, y1/2, z1/2; (vi) x+2, y1/2, z1/2; (vii) x+2, y+1/2, z1/2; (viii) x+2, y+1, z; (ix) x+1, y+1/2, z1/2; (x) x+1, y+1/2, z+1/2; (xi) x+1, y1/2, z+1/2.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O1W—H1W···O3vi0.812.553.065 (3)123
O1W—H1W···O3iii0.812.182.924 (3)153
O1W—H2W···O1ii0.832.032.826 (3)161
O4—H5···O1Wix0.851.822.675 (3)174
C6—H6···O30.932.432.854 (4)108
Symmetry codes: (ii) x+2, y, z; (iii) x, y+1/2, z1/2; (vi) x+2, y1/2, z1/2; (ix) x+1, y+1/2, z1/2.
 

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