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The title compound, [Sr(C9H5INO4S2)2(H2O)2]·H2O, is isomorphous with the corresponding calcium complex of ferron (8-hydroxy-7-iodo­quinoline-5-sulfonic acid). The asymmetric unit consists of one SrII ion, two organic ligands, two coordinated water mol­ecules and one uncoordinated water mol­ecule. The SrII ion has a pentagonal–bipyramidal coordination geometry made up of O atoms of three different sulfonate groups, deprotonated quinolinol O atoms of two different oxine rings and two water mol­ecules. In the ligands of type I, two O atoms of the sulfonate group are involved in coordination, whereas in type II ligands, only one O atom is involved. Ligands of type I are stacked on top of one another, each pair of adjacent members of the stack being related by an inversion centre. Ligands of type II are also stacked in a similar manner. These molecular stacks are cross-linked by Sr—O(sulfonate) and Sr—O(quinolinol) bonds, leading to an extended framework. This architecture is further stabilized by a number of O—H...O and N—H...O hydrogen bonds.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536804024067/hb6083sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536804024067/hb6083Isup2.hkl
Contains datablock I

CCDC reference: 255405

Key indicators

  • Single-crystal X-ray study
  • T = 293 K
  • Mean [sigma](C-C) = 0.012 Å
  • R factor = 0.075
  • wR factor = 0.230
  • Data-to-parameter ratio = 22.0

checkCIF/PLATON results

No syntax errors found



Alert level A PLAT052_ALERT_1_A (Proper) Absorption Correction Method Missing .. ? PLAT057_ALERT_3_A Correction for Absorption Required RT(exp) ... 1.86
Alert level B PLAT416_ALERT_2_B Short Intra D-H..H-D H3W .. H6 .. 1.39 Ang.
Alert level C ABSTM02_ALERT_3_C The ratio of expected to reported Tmax/Tmin(RR) is > 1.10 Tmin and Tmax reported: 0.257 0.413 Tmin and Tmax expected: 0.217 0.413 RR = 1.186 Please check that your absorption correction is appropriate. PLAT342_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ... 12 PLAT415_ALERT_2_C Short Inter D-H..H-X H5W .. H8 .. 2.10 Ang.
2 ALERT level A = In general: serious problem 1 ALERT level B = Potentially serious problem 3 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 2 ALERT type 2 Indicator that the structure model may be wrong or deficient 3 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 (Belleti, 1996); cell refinement: MolEN (Fair, 1990); data reduction: MolEN; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: PLATON (Spek, 2003); software used to prepare material for publication: PLATON.

Diaquabis(8-oxido-7-iodoquinolinium-5-sulfonato)strontium monohydrate top
Crystal data top
[Sr(C9H5INO4S)2(H2O)2]·H2OF(000) = 1608
Mr = 841.89Dx = 2.264 Mg m3
Monoclinic, P21/cMo Kα radiation, λ = 0.71069 Å
Hall symbol: -P 2ybcCell parameters from 25 reflections
a = 20.539 (3) Åθ = 3.1–30.2°
b = 7.012 (2) ŵ = 4.91 mm1
c = 19.243 (3) ÅT = 293 K
β = 116.95 (3)°Plate, red
V = 2470.4 (11) Å30.33 × 0.27 × 0.18 mm
Z = 4
Data collection top
Philips PW1100
diffractometer
4772 reflections with I > 2σ(I)
Radiation source: fine-focus sealed tubeRint = 0.091
Graphite monochromatorθmax = 30.2°, θmin = 3.1°
ω scansh = 028
Absorption correction: ψ scan
(North et al., 1968)
k = 09
Tmin = 0.257, Tmax = 0.413l = 2724
7400 measured reflections1 standard reflections every 100 reflections
7228 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)] = 0.075Hydrogen site location: difference Fourier map
wR(F2) = 0.230H-atom parameters constrained
S = 1.00 w = 1/[σ2(Fo2) + (0.1552P)2]
where P = (Fo2 + 2Fc2)/3
7228 reflections(Δ/σ)max = 0.001
328 parametersΔρmax = 3.22 e Å3
6 restraintsΔρmin = 3.81 e Å3
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

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
I10.10692 (3)0.44804 (12)0.22932 (3)0.0356 (2)
I20.59923 (3)0.12061 (9)0.98932 (3)0.0281 (2)
Sr0.25453 (4)0.61327 (12)0.64584 (5)0.0253 (2)
S10.18248 (10)0.3063 (3)0.46392 (10)0.0156 (5)
S20.30786 (10)0.1048 (3)0.73804 (10)0.0137 (5)
O10.2754 (3)0.0355 (8)0.6758 (3)0.0220 (17)
O1W0.1946 (4)0.7629 (8)0.5083 (4)0.029 (2)
O20.2795 (3)0.2964 (8)0.7125 (3)0.0233 (17)
O2W0.3175 (3)0.6540 (8)0.7936 (3)0.0221 (17)
O30.3025 (3)0.0477 (8)0.8084 (3)0.0210 (17)
O40.6268 (3)0.1212 (9)0.8380 (3)0.0254 (18)
O210.1884 (3)0.4435 (9)0.4103 (4)0.0276 (19)
O220.2010 (4)0.1125 (8)0.4506 (4)0.027 (2)
O230.2228 (3)0.3592 (9)0.5465 (3)0.0235 (17)
O240.1332 (3)0.3500 (9)0.3787 (3)0.0256 (19)
N10.5348 (3)0.1244 (9)0.6853 (4)0.0176 (17)
N20.0402 (4)0.2350 (9)0.5239 (4)0.0181 (17)
C20.4936 (5)0.1256 (13)0.6088 (4)0.025 (2)
C30.4177 (5)0.1219 (14)0.5777 (5)0.027 (2)
C40.3855 (4)0.1197 (12)0.6265 (5)0.021 (2)
C50.4017 (4)0.1096 (10)0.7658 (4)0.0169 (19)
C60.4513 (4)0.1129 (10)0.8437 (4)0.018 (2)
C70.5267 (4)0.1192 (12)0.8701 (4)0.0169 (19)
C80.5585 (4)0.1188 (11)0.8186 (4)0.0158 (19)
C90.4296 (4)0.1174 (10)0.7084 (4)0.0145 (17)
C100.5066 (4)0.1203 (11)0.7371 (4)0.0151 (17)
C220.0012 (5)0.1765 (13)0.5949 (5)0.025 (2)
C230.0741 (5)0.1495 (12)0.6210 (5)0.025 (3)
C240.1047 (4)0.1901 (12)0.5736 (4)0.022 (2)
C250.0885 (4)0.3028 (11)0.4417 (4)0.0163 (19)
C260.0394 (4)0.3576 (12)0.3676 (4)0.0192 (19)
C270.0354 (4)0.3683 (12)0.3435 (4)0.0193 (19)
C280.0658 (4)0.3328 (11)0.3954 (4)0.018 (2)
C290.0629 (4)0.2564 (10)0.4969 (4)0.0131 (17)
C300.0134 (4)0.2753 (10)0.4728 (4)0.0162 (19)
O3W0.3037 (4)0.3852 (8)0.8886 (3)0.0260 (19)
H10.086300.248600.509000.0220*
H1W0.168600.853500.468700.0220*
H20.019700.152800.628000.0300*
H2W0.204600.652800.486000.0220*
H30.102700.103500.671100.0300*
H3W0.367700.631700.826400.0220*
H40.154700.173600.591900.0270*
H4W0.310100.765500.817700.0220*
H50.057000.389000.332300.0230*
H60.581500.126400.703000.0210*
H70.515400.128800.575800.0300*
H80.389000.121000.523900.0320*
H90.334900.120000.605900.0250*
H100.433500.111000.880400.0220*
H5W0.285900.390100.926800.0220*
H6W0.305500.251100.877200.0220*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
I10.0215 (3)0.0615 (5)0.0190 (3)0.0090 (3)0.0049 (2)0.0071 (3)
I20.0228 (3)0.0397 (4)0.0156 (3)0.0027 (2)0.0033 (2)0.0005 (2)
Sr0.0184 (4)0.0261 (4)0.0300 (4)0.0046 (3)0.0097 (3)0.0015 (3)
S10.0127 (8)0.0162 (8)0.0185 (8)0.0026 (7)0.0076 (7)0.0001 (7)
S20.0119 (8)0.0104 (8)0.0186 (8)0.0012 (6)0.0067 (7)0.0002 (6)
O10.018 (3)0.019 (3)0.023 (3)0.003 (2)0.004 (2)0.008 (2)
O1W0.043 (4)0.015 (3)0.041 (4)0.002 (3)0.029 (3)0.004 (3)
O20.026 (3)0.012 (3)0.030 (3)0.009 (2)0.011 (3)0.007 (2)
O2W0.027 (3)0.019 (3)0.026 (3)0.004 (2)0.017 (3)0.001 (2)
O30.023 (3)0.022 (3)0.025 (3)0.001 (2)0.017 (2)0.002 (2)
O40.008 (2)0.043 (4)0.023 (3)0.004 (2)0.005 (2)0.004 (3)
O210.023 (3)0.024 (3)0.040 (4)0.003 (3)0.018 (3)0.010 (3)
O220.038 (4)0.015 (3)0.041 (4)0.005 (3)0.028 (3)0.001 (3)
O230.015 (3)0.031 (3)0.020 (3)0.000 (2)0.004 (2)0.002 (2)
O240.014 (3)0.035 (4)0.030 (3)0.000 (2)0.012 (2)0.001 (3)
N10.012 (3)0.022 (3)0.018 (3)0.006 (2)0.006 (2)0.004 (3)
N20.015 (3)0.020 (3)0.024 (3)0.002 (3)0.013 (3)0.003 (3)
C20.028 (4)0.035 (5)0.014 (3)0.006 (4)0.011 (3)0.003 (3)
C30.024 (4)0.040 (5)0.015 (3)0.002 (4)0.007 (3)0.001 (3)
C40.018 (4)0.024 (4)0.022 (4)0.000 (3)0.010 (3)0.004 (3)
C50.018 (4)0.012 (3)0.020 (3)0.001 (3)0.008 (3)0.001 (3)
C60.018 (4)0.028 (4)0.012 (3)0.001 (3)0.009 (3)0.003 (3)
C70.017 (3)0.025 (4)0.008 (3)0.001 (3)0.005 (3)0.002 (3)
C80.007 (3)0.022 (4)0.016 (3)0.003 (3)0.003 (3)0.001 (3)
C90.011 (3)0.010 (3)0.021 (3)0.000 (3)0.006 (3)0.001 (3)
C100.014 (3)0.012 (3)0.018 (3)0.000 (3)0.006 (3)0.003 (3)
C220.035 (5)0.025 (4)0.016 (3)0.005 (4)0.012 (3)0.002 (3)
C230.034 (5)0.019 (4)0.026 (4)0.000 (3)0.018 (4)0.006 (3)
C240.021 (4)0.020 (4)0.019 (3)0.001 (3)0.004 (3)0.003 (3)
C250.013 (3)0.018 (4)0.016 (3)0.000 (3)0.005 (3)0.003 (3)
C260.015 (3)0.029 (4)0.015 (3)0.005 (3)0.008 (3)0.004 (3)
C270.013 (3)0.027 (4)0.017 (3)0.006 (3)0.006 (3)0.003 (3)
C280.013 (3)0.018 (4)0.023 (4)0.002 (3)0.008 (3)0.005 (3)
C290.014 (3)0.007 (3)0.019 (3)0.001 (3)0.008 (3)0.002 (3)
C300.021 (4)0.012 (3)0.018 (3)0.008 (3)0.011 (3)0.007 (3)
O3W0.036 (4)0.023 (3)0.025 (3)0.002 (3)0.019 (3)0.002 (2)
Geometric parameters (Å, º) top
I1—C272.091 (7)N1—H60.8603
I2—C72.094 (7)N2—H10.8612
Sr—O1W2.582 (7)C2—C31.394 (15)
Sr—O22.500 (6)C3—C41.372 (14)
Sr—O2W2.551 (5)C4—C91.418 (11)
Sr—O232.475 (6)C5—C91.458 (11)
Sr—O24i2.331 (7)C5—C61.379 (10)
Sr—O1ii2.521 (6)C6—C71.395 (12)
Sr—O4iii2.314 (7)C7—C81.413 (12)
S1—O211.456 (7)C8—C101.442 (10)
S1—O221.465 (6)C9—C101.419 (12)
S1—O231.468 (6)C22—C231.360 (15)
S1—C251.778 (9)C23—C241.352 (13)
S2—O11.457 (6)C24—C291.408 (10)
S2—O21.458 (6)C25—C291.420 (11)
S2—O31.463 (6)C25—C261.376 (10)
S2—C51.752 (9)C26—C271.391 (12)
O4—C81.278 (11)C27—C281.419 (12)
O24—C281.277 (11)C28—C301.444 (10)
O1W—H1W0.9490C29—C301.425 (12)
O1W—H2W0.9499C2—H70.9284
O2W—H3W0.9466C3—H80.9307
O2W—H4W0.9557C4—H90.9294
O3W—H5W0.9585C6—H100.9309
O3W—H6W0.9701C22—H20.9303
N1—C21.324 (10)C23—H30.9302
N1—C101.361 (11)C24—H40.9296
N2—C301.357 (11)C26—H50.9291
N2—C221.306 (11)
I1···O243.230 (6)I2···O43.208 (6)
I1···O22iv3.315 (7)
O1W—Sr—O2141.14 (18)I2—C7—C8116.3 (6)
O1W—Sr—O2W149.59 (19)C6—C7—C8122.3 (7)
O1W—Sr—O2370.39 (19)I2—C7—C6121.4 (6)
O1W—Sr—O24i77.2 (2)C7—C8—C10114.5 (8)
O2—Sr—O2W69.21 (18)O4—C8—C7126.2 (7)
O2—Sr—O2371.18 (18)O4—C8—C10119.3 (7)
O2—Sr—O24i98.9 (2)C5—C9—C10117.2 (6)
O2W—Sr—O23139.88 (19)C4—C9—C5124.8 (8)
O2W—Sr—O24i99.7 (2)C4—C9—C10118.0 (7)
O23—Sr—O24i92.3 (2)C8—C10—C9124.5 (7)
O21—S1—O22112.2 (4)N1—C10—C9119.0 (6)
O21—S1—O23114.4 (4)N1—C10—C8116.5 (8)
O21—S1—C25105.6 (4)N2—C22—C23121.1 (9)
O22—S1—O23111.1 (4)C22—C23—C24119.5 (8)
O22—S1—C25106.5 (4)C23—C24—C29121.8 (8)
O23—S1—C25106.4 (4)S1—C25—C26116.8 (6)
O1—S2—O2112.4 (3)S1—C25—C29123.6 (6)
O1—S2—O3112.2 (3)C26—C25—C29119.5 (8)
O1—S2—C5107.1 (4)C25—C26—C27122.7 (8)
O2—S2—O3112.2 (4)I1—C27—C26120.6 (6)
O2—S2—C5107.5 (4)I1—C27—C28117.6 (6)
O3—S2—C5104.9 (4)C26—C27—C28121.8 (7)
Srv—O1—S2144.5 (3)O24—C28—C27125.4 (7)
Sr—O2—S2161.7 (4)O24—C28—C30120.1 (7)
Srvi—O4—C8171.5 (5)C27—C28—C30114.5 (8)
Sr—O23—S1147.1 (4)C25—C29—C30117.4 (6)
Sri—O24—C28177.3 (5)C24—C29—C25127.1 (8)
Sr—O1W—H2W91.87C24—C29—C30115.5 (7)
H1W—O1W—H2W109.85N2—C30—C29119.5 (7)
Sr—O1W—H1W158.19C28—C30—C29123.9 (7)
H3W—O2W—H4W100.15N2—C30—C28116.6 (8)
Sr—O2W—H3W125.00N1—C2—H7119.81
Sr—O2W—H4W121.38C3—C2—H7119.93
H5W—O3W—H6W105.96C4—C3—H8120.17
C2—N1—C10123.0 (8)C2—C3—H8119.93
C22—N2—C30122.6 (9)C3—C4—H9120.05
C2—N1—H6118.43C9—C4—H9120.11
C10—N1—H6118.59C7—C6—H10118.50
C30—N2—H1118.79C5—C6—H10118.28
C22—N2—H1118.65N2—C22—H2119.26
N1—C2—C3120.3 (9)C23—C22—H2119.66
C2—C3—C4119.9 (8)C24—C23—H3120.26
C3—C4—C9119.8 (8)C22—C23—H3120.24
S2—C5—C9121.7 (5)C23—C24—H4119.32
C6—C5—C9118.2 (8)C29—C24—H4118.83
S2—C5—C6120.0 (6)C25—C26—H5118.58
C5—C6—C7123.2 (8)C27—C26—H5118.71
O1W—Sr—O23—S113.2 (7)C3—C4—C9—C5178.2 (8)
O2—Sr—O23—S1160.9 (8)C3—C4—C9—C100.9 (12)
O2W—Sr—O23—S1170.4 (6)C9—C5—C6—C71.4 (11)
O24i—Sr—O23—S162.3 (7)S2—C5—C9—C40.7 (10)
O24i—Sr—O1W—H1W58.07S2—C5—C6—C7179.2 (6)
O24i—Sr—O1W—H2W116.56C6—C5—C9—C102.4 (10)
O1W—Sr—O2W—H3W107.55C6—C5—C9—C4178.5 (7)
O1W—Sr—O2W—H4W25.23S2—C5—C9—C10179.9 (6)
O2—Sr—O2W—H3W75.36C5—C6—C7—C81.3 (12)
O2—Sr—O2W—H4W151.86C5—C6—C7—I2179.2 (6)
O23—Sr—O2W—H3W65.78I2—C7—C8—C10179.2 (5)
O23—Sr—O2W—H4W161.44C6—C7—C8—O4178.8 (8)
O24i—Sr—O2W—H3W171.22C6—C7—C8—C102.7 (11)
O2—Sr—O1W—H1W146.32I2—C7—C8—O40.8 (11)
O2—Sr—O1W—H2W28.31O4—C8—C10—N10.0 (11)
O2W—Sr—O1W—H1W29.33C7—C8—C10—C91.6 (11)
O2W—Sr—O1W—H2W156.04O4—C8—C10—C9179.8 (7)
O23—Sr—O1W—H1W155.23C7—C8—C10—N1178.5 (7)
O23—Sr—O1W—H2W19.40C4—C9—C10—N10.2 (11)
O24i—Sr—O2W—H4W55.99C5—C9—C10—C80.9 (11)
O21—S1—O23—Sr44.5 (9)C4—C9—C10—C8179.9 (7)
O22—S1—O23—Sr172.8 (7)C5—C9—C10—N1178.9 (7)
O21—S1—C25—C2624.4 (7)N2—C22—C23—C242.3 (13)
O21—S1—C25—C29152.4 (6)C22—C23—C24—C291.3 (13)
O22—S1—C25—C2695.1 (7)C23—C24—C29—C25179.7 (8)
O22—S1—C25—C2988.2 (7)C23—C24—C29—C300.7 (11)
O23—S1—C25—C26146.3 (6)S1—C25—C26—C27177.5 (7)
O23—S1—C25—C2930.4 (7)C29—C25—C26—C270.6 (12)
C25—S1—O23—Sr71.6 (8)S1—C25—C29—C246.3 (11)
O2—S2—C5—C974.7 (6)S1—C25—C29—C30174.7 (5)
O2—S2—O1—Srv162.6 (6)C26—C25—C29—C302.0 (11)
O3—S2—O1—Srv35.1 (8)C26—C25—C29—C24177.0 (8)
C5—S2—O1—Srv79.5 (7)C25—C26—C27—C283.4 (13)
O1—S2—C5—C6136.0 (6)C25—C26—C27—I1178.9 (6)
O1—S2—C5—C946.3 (7)C26—C27—C28—O24176.0 (8)
O2—S2—C5—C6103.0 (6)I1—C27—C28—O241.8 (11)
O3—S2—C5—C616.6 (7)I1—C27—C28—C30179.0 (5)
O3—S2—C5—C9165.7 (6)C26—C27—C28—C303.2 (11)
C10—N1—C2—C30.2 (13)C27—C28—C30—C290.6 (11)
C2—N1—C10—C8179.8 (7)C27—C28—C30—N2178.3 (7)
C2—N1—C10—C90.1 (11)O24—C28—C30—N22.4 (11)
C22—N2—C30—C290.9 (11)O24—C28—C30—C29178.7 (7)
C30—N2—C22—C231.2 (13)C24—C29—C30—C28177.1 (7)
C22—N2—C30—C28178.1 (7)C25—C29—C30—N2179.1 (7)
N1—C2—C3—C40.9 (14)C25—C29—C30—C282.0 (11)
C2—C3—C4—C91.2 (13)C24—C29—C30—N21.8 (10)
Symmetry codes: (i) x, y+1, z+1; (ii) x, y+1, z; (iii) x+1, y+1/2, z+3/2; (iv) x, y+1/2, z+1/2; (v) x, y1, z; (vi) x+1, y1/2, z+3/2.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
N2—H1···O240.862.352.696 (9)104
N2—H1···O1Wi0.862.102.943 (13)167
O1W—H1W···O22ii0.952.022.719 (9)129
O1W—H2W···O210.951.992.893 (9)159
O2W—H3W···N1iii0.952.112.880 (10)137
O2W—H4W···O3ii0.961.992.807 (8)143
O3W—H5W···O22vii0.961.992.856 (12)149
N1—H6···O40.862.332.678 (9)105
N1—H6···O2Wvi0.862.052.880 (10)161
O3W—H6W···O30.971.932.819 (8)152
C24—H4···O230.932.352.951 (11)122
C26—H5···O210.932.452.850 (11)106
C3—H8···O3Wviii0.932.393.317 (10)174
C4—H9···O10.932.453.024 (11)120
C6—H10···O30.932.442.851 (11)106
Symmetry codes: (i) x, y+1, z+1; (ii) x, y+1, z; (iii) x+1, y+1/2, z+3/2; (vi) x+1, y1/2, z+3/2; (vii) x, y+1/2, z+1/2; (viii) x, y+1/2, z1/2.
 

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