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In the title compound, [Ag(C9H5INO4S)(H2O)]·2H2O, the AgI cation has a highly distorted trigonal–planar coordination geometry, with N and O donor atoms from a bidentate 8-hydr­oxy-7-iodo­quinoline-5-sulfonate anion ligand and one O atom from a water mol­ecule. In the crystal structure, the mol­ecules are linked together through extensive inter­molecular hydrogen bonding, forming a three-dimensional structure.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806012943/at2027sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536806012943/at2027Isup2.hkl
Contains datablock I

CCDC reference: 608360

Key indicators

  • Single-crystal X-ray study
  • T = 293 K
  • Mean [sigma](C-C) = 0.005 Å
  • R factor = 0.029
  • wR factor = 0.068
  • Data-to-parameter ratio = 16.0

checkCIF/PLATON results

No syntax errors found



Alert level C PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ? PLAT152_ALERT_1_C Supplied and Calc Volume s.u. Inconsistent ..... ? PLAT199_ALERT_1_C Check the Reported _cell_measurement_temperature 293 K PLAT200_ALERT_1_C Check the Reported _diffrn_ambient_temperature . 293 K PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X) Ag1 - OW1 .. 7.26 su PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........ 4
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 6 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 4 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 0 ALERT type 3 Indicator that the structure quality may be low 1 ALERT type 4 Improvement, methodology, query or suggestion

Computing details top

Data collection: PROCESS-AUTO (Rigaku, 1998); cell refinement: PROCESS-AUTO; data reduction: PROCESS-AUTO; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: SHELXTL-Plus (Sheldrick, 1990); software used to prepare material for publication: SHELXTL-Plus.

Aqua(8-hydroxy-7-iodoquinoline-5-sulfonato-κ2N,O8)silver(I) dihydrate top
Crystal data top
[Ag(C9H5INO4S)(H2O)]·2H2OF(000) = 976
Mr = 512.02Dx = 2.351 Mg m3
Monoclinic, P21/nMelting point: not measured K
Hall symbol: -P 2ynMo Kα radiation, λ = 0.71073 Å
a = 12.525 (3) ÅCell parameters from all reflections
b = 7.8707 (16) Åθ = 3.1–27.5°
c = 15.427 (3) ŵ = 3.70 mm1
β = 107.94 (3)°T = 293 K
V = 1446.8 (5) Å3Block, yellow
Z = 40.1 × 0.1 × 0.1 mm
Data collection top
Rigaku R-AXIS RAPID
diffractometer
3298 independent reflections
Radiation source: fine-focus sealed tube2805 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.030
Detector resolution: 10.0 pixels mm-1θmax = 27.5°, θmin = 3.1°
ω scansh = 1616
Absorption correction: multi-scan
(ABSCOR; Higashi, 1995)
k = 910
Tmin = 0.687, Tmax = 0.695l = 1919
13669 measured reflections
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)] = 0.029Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.068H atoms treated by a mixture of independent and constrained refinement
S = 1.05 w = 1/[σ2(Fo2) + (0.0279P)2 + 2.8345P]
where P = (Fo2 + 2Fc2)/3
3298 reflections(Δ/σ)max = 0.001
206 parametersΔρmax = 1.45 e Å3
6 restraintsΔρmin = 0.92 e Å3
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
Ag10.53867 (3)0.80026 (4)0.368596 (19)0.04140 (10)
C50.4873 (3)0.6337 (4)0.7014 (2)0.0235 (7)
C60.5893 (3)0.5556 (4)0.7145 (2)0.0253 (7)
H20.62140.49490.76790.030*
C70.6453 (3)0.5654 (4)0.6498 (2)0.0249 (7)
C80.6017 (3)0.6475 (4)0.5655 (2)0.0252 (7)
C90.4930 (3)0.7299 (4)0.5518 (2)0.0228 (7)
C100.4373 (3)0.7270 (4)0.6195 (2)0.0239 (7)
C40.3357 (3)0.8203 (4)0.6003 (2)0.0283 (7)
H70.29690.82420.64290.034*
C30.2947 (3)0.9043 (5)0.5195 (3)0.0333 (8)
H80.22890.96730.50710.040*
C20.3525 (3)0.8948 (5)0.4556 (2)0.0322 (8)
H0130.32220.94870.39980.039*
N10.4483 (2)0.8127 (4)0.47078 (18)0.0267 (6)
O10.4968 (2)0.5199 (4)0.86085 (17)0.0370 (6)
O20.3152 (2)0.5356 (4)0.74765 (19)0.0443 (7)
O30.4099 (3)0.7932 (4)0.81649 (19)0.0496 (8)
O40.6505 (2)0.6551 (4)0.50446 (18)0.0367 (6)
OW10.5880 (3)0.8336 (5)0.2479 (2)0.0561 (9)
OW20.4721 (3)0.2554 (4)0.9800 (2)0.0421 (7)
OW30.8186 (3)0.5390 (5)0.4438 (2)0.0543 (8)
S10.42209 (8)0.62064 (12)0.78738 (5)0.02805 (19)
I10.80570 (2)0.45896 (4)0.681138 (17)0.04083 (9)
H1A0.585 (4)0.752 (6)0.202 (3)0.061*
H2A0.587 (4)0.948 (5)0.224 (3)0.061*
H1O0.698 (4)0.589 (6)0.494 (3)0.061*
H1B0.480 (4)0.311 (7)1.027 (3)0.059 (16)*
H2B0.481 (4)0.322 (6)0.947 (3)0.047 (15)*
H1C0.848 (4)0.436 (5)0.467 (3)0.066 (17)*
H2C0.786 (5)0.542 (7)0.381 (2)0.075 (19)*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Ag10.0534 (2)0.04877 (19)0.02922 (15)0.00273 (15)0.02329 (14)0.00342 (13)
C50.0260 (17)0.0250 (16)0.0224 (15)0.0038 (14)0.0116 (13)0.0028 (13)
C60.0310 (18)0.0236 (17)0.0222 (15)0.0018 (14)0.0095 (13)0.0008 (13)
C70.0187 (15)0.0287 (18)0.0280 (16)0.0010 (13)0.0082 (13)0.0016 (13)
C80.0276 (17)0.0261 (17)0.0255 (16)0.0037 (14)0.0136 (13)0.0046 (13)
C90.0268 (17)0.0207 (16)0.0226 (15)0.0036 (13)0.0101 (13)0.0013 (12)
C100.0249 (17)0.0277 (17)0.0196 (15)0.0039 (14)0.0075 (12)0.0027 (13)
C40.0249 (17)0.0318 (19)0.0311 (17)0.0015 (14)0.0128 (14)0.0001 (14)
C30.0264 (18)0.035 (2)0.0384 (19)0.0020 (15)0.0091 (15)0.0032 (16)
C20.0317 (19)0.035 (2)0.0265 (17)0.0017 (16)0.0048 (14)0.0074 (15)
N10.0278 (15)0.0295 (15)0.0231 (14)0.0038 (12)0.0082 (11)0.0010 (11)
O10.0430 (16)0.0452 (16)0.0263 (12)0.0043 (13)0.0159 (11)0.0083 (11)
O20.0323 (15)0.068 (2)0.0379 (15)0.0069 (14)0.0184 (12)0.0030 (14)
O30.084 (2)0.0368 (16)0.0399 (16)0.0130 (16)0.0374 (16)0.0027 (12)
O40.0358 (15)0.0481 (17)0.0346 (14)0.0101 (13)0.0231 (12)0.0048 (12)
OW10.078 (2)0.055 (2)0.0451 (18)0.0019 (18)0.0333 (17)0.0005 (15)
OW20.0564 (19)0.0408 (17)0.0299 (15)0.0044 (14)0.0144 (14)0.0000 (14)
OW30.057 (2)0.057 (2)0.055 (2)0.0078 (17)0.0267 (17)0.0095 (17)
S10.0330 (5)0.0330 (5)0.0229 (4)0.0024 (4)0.0154 (3)0.0012 (3)
I10.02819 (13)0.05598 (18)0.03857 (15)0.01230 (12)0.01064 (10)0.00364 (12)
Geometric parameters (Å, º) top
Ag1—OW12.151 (3)C4—H70.9300
Ag1—N12.208 (3)C3—C21.392 (5)
Ag1—O42.419 (3)C3—H80.9300
C5—C61.375 (5)C2—N11.318 (5)
C5—C101.429 (5)C2—H0130.9300
C5—S11.761 (3)O1—S11.462 (3)
C6—C71.388 (4)O2—S11.453 (3)
C6—H20.9300O3—S11.453 (3)
C7—C81.404 (5)O4—H1O0.85 (3)
C7—I12.091 (3)OW1—H1A0.95 (3)
C8—O41.271 (4)OW1—H2A0.97 (3)
C8—C91.464 (5)OW2—H1B0.83 (5)
C9—N11.368 (4)OW2—H2B0.76 (5)
C9—C101.424 (4)OW3—H1C0.92 (3)
C10—C41.419 (5)OW3—H2C0.93 (3)
C4—C31.364 (5)
OW1—Ag1—N1163.68 (13)C4—C3—C2119.3 (4)
OW1—Ag1—O4124.32 (12)C4—C3—H8120.3
N1—Ag1—O471.93 (10)C2—C3—H8120.3
C6—C5—C10119.6 (3)N1—C2—C3123.0 (3)
C6—C5—S1119.3 (3)N1—C2—H013118.5
C10—C5—S1121.1 (3)C3—C2—H013118.5
C5—C6—C7121.5 (3)C2—N1—C9119.3 (3)
C5—C6—H2119.3C2—N1—Ag1122.3 (2)
C7—C6—H2119.3C9—N1—Ag1118.4 (2)
C6—C7—C8123.6 (3)C8—O4—Ag1112.4 (2)
C6—C7—I1118.3 (2)C8—O4—H1O130 (3)
C8—C7—I1118.0 (2)Ag1—O4—H1O112 (3)
O4—C8—C7124.7 (3)Ag1—OW1—H1A128 (3)
O4—C8—C9120.7 (3)Ag1—OW1—H2A118 (3)
C7—C8—C9114.6 (3)H1A—OW1—H2A110 (4)
N1—C9—C10121.5 (3)H1B—OW2—H2B103 (4)
N1—C9—C8116.3 (3)H1C—OW3—H2C115 (5)
C10—C9—C8122.2 (3)O2—S1—O3113.0 (2)
C4—C10—C9116.7 (3)O2—S1—O1111.35 (18)
C4—C10—C5124.9 (3)O3—S1—O1111.74 (18)
C9—C10—C5118.4 (3)O2—S1—C5106.87 (16)
C3—C4—C10120.1 (3)O3—S1—C5107.18 (17)
C3—C4—H7119.9O1—S1—C5106.29 (16)
C10—C4—H7119.9
C10—C5—C6—C70.1 (5)C10—C4—C3—C21.2 (6)
S1—C5—C6—C7178.5 (3)C4—C3—C2—N12.6 (6)
C5—C6—C7—C82.9 (5)C3—C2—N1—C91.2 (6)
C5—C6—C7—I1175.1 (3)C3—C2—N1—Ag1179.8 (3)
C6—C7—C8—O4178.5 (3)C10—C9—N1—C21.5 (5)
I1—C7—C8—O43.5 (5)C8—C9—N1—C2177.5 (3)
C6—C7—C8—C92.5 (5)C10—C9—N1—Ag1177.6 (2)
I1—C7—C8—C9175.4 (2)C8—C9—N1—Ag13.4 (4)
O4—C8—C9—N10.4 (5)OW1—Ag1—N1—C22.4 (6)
C7—C8—C9—N1179.4 (3)O4—Ag1—N1—C2177.3 (3)
O4—C8—C9—C10178.6 (3)OW1—Ag1—N1—C9178.6 (4)
C7—C8—C9—C100.4 (5)O4—Ag1—N1—C93.7 (2)
N1—C9—C10—C42.7 (5)C7—C8—O4—Ag1177.6 (3)
C8—C9—C10—C4176.3 (3)C9—C8—O4—Ag13.5 (4)
N1—C9—C10—C5178.1 (3)OW1—Ag1—O4—C8178.0 (2)
C8—C9—C10—C52.9 (5)N1—Ag1—O4—C83.8 (2)
C6—C5—C10—C4176.5 (3)C6—C5—S1—O2119.2 (3)
S1—C5—C10—C42.1 (5)C10—C5—S1—O262.2 (3)
C6—C5—C10—C92.7 (5)C6—C5—S1—O3119.4 (3)
S1—C5—C10—C9178.8 (2)C10—C5—S1—O359.2 (3)
C9—C10—C4—C31.3 (5)C6—C5—S1—O10.2 (3)
C5—C10—C4—C3179.6 (3)C10—C5—S1—O1178.8 (3)
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O4—H1O···OW30.85 (3)1.93 (4)2.713 (4)153 (5)
OW2—H2B···O10.76 (5)2.10 (5)2.855 (4)175 (5)
OW3—H2C···O2i0.93 (3)2.09 (4)2.971 (5)158 (5)
Symmetry code: (i) x+1, y+1, z+1.
 

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