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The crystal structure of polymeric di­aqua-8-hydroxy­quinolinyl-5-sulfonatozinc(II) consists of a centrosymmetric (C9H5NO4S)2(H2O)2Zn2 entity which is linked into a network structure by intermolecular sulfonyl bridges. The network is further consolidated by hydrogen bonds involving the coordinated water mol­ecules.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536803019433/bt6343sup1.cif
Contains datablocks I, sad

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536803019433/bt6343Isup2.hkl
Contains datablock I

CCDC reference: 225655

Key indicators

  • Single-crystal X-ray study
  • T = 298 K
  • Mean [sigma](C-C) = 0.004 Å
  • R factor = 0.032
  • wR factor = 0.085
  • Data-to-parameter ratio = 13.1

checkCIF/PLATON results

No syntax errors found



Alert level C PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low ....... 0.99 PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ? PLAT125_ALERT_4_C No _symmetry_space_group_name_Hall Given ....... ? PLAT164_ALERT_4_C Nr. of Refined C-H H-Atoms in Heavy-At Struct... 5 PLAT702_ALERT_1_C Angle Calc 76.02(7), Rep 76.10(10), Dev.. 1.14 Sigma O1 -ZN1 -O1 1.555 1.555 5.666 PLAT702_ALERT_1_C Angle Calc 103.98(7), Rep 103.90(10), Dev.. 1.14 Sigma ZN1 -O1 -ZN1 5.666 1.555 1.555 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 5 O2W -ZN1 -O1 -ZN1 127.80 0.60 1.555 1.555 1.555 5.666 PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........ 4 PLAT731_ALERT_1_C Bond Calc 0.85(3), Rep 0.840(10) ...... 3.00 su-Rat O2W -H2W1 1.555 1.555 PLAT731_ALERT_1_C Bond Calc 0.94(3), Rep 0.940(10) ...... 3.00 su-Rat C2 -H2 1.555 1.555 PLAT735_ALERT_1_C D-H Calc 0.85(3), Rep 0.840(10) ...... 3.00 su-Rat O2W -H2W1 1.555 1.555 PLAT736_ALERT_1_C H...A Calc 1.86(3), Rep 1.860(10) ...... 3.00 su-Rat H2W1 -O4 1.555 4.656
Alert level G FORMU01_ALERT_1_G There is a discrepancy between the atom counts in the _chemical_formula_sum and _chemical_formula_moiety. This is usually due to the moiety formula being in the wrong format. Atom count from _chemical_formula_sum: C9 H9 N1 O6 S1 Zn1 Atom count from _chemical_formula_moiety:C9 H9 N1 O6 Zn1
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 12 ALERT level C = Check and explain 1 ALERT level G = General alerts; check 8 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 0 ALERT type 2 Indicator that the structure model may be wrong or deficient 1 ALERT type 3 Indicator that the structure quality may be low 4 ALERT type 4 Improvement, methodology, query or suggestion

Computing details top

Data collection: SMART (Bruker, 2001); cell refinement: SMART; data reduction: SAINT (Bruker, 2001); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEPII (Johnson, 1976); software used to prepare material for publication: SHELXL97.

Diaqua-8-hydroxyquinolinyl-5-sulfonatozinc(II) top
Crystal data top
[Zn(C9H5NO4)(H2O)2]Dx = 1.893 Mg m3
Mr = 324.60Mo Kα radiation, λ = 0.71073 Å
Orthorhombic, PbcaCell parameters from 5070 reflections
a = 9.2974 (5) Åθ = 2.5–28.0°
b = 15.2169 (8) ŵ = 2.36 mm1
c = 16.1024 (8) ÅT = 298 K
V = 2278.1 (2) Å3Block, gold
Z = 80.30 × 0.16 × 0.12 mm
F(000) = 1312
Data collection top
Bruker APEX CCD area-detector
diffractometer
2597 independent reflections
Radiation source: fine-focus sealed tube2197 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.033
φ and ω scanθmax = 27.5°, θmin = 2.5°
Absorption correction: multi-scan
(SADABS; Sheldrick, 1996)
h = 1112
Tmin = 0.482, Tmax = 0.754k = 1919
12660 measured reflectionsl = 1620
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)] = 0.032Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.085All H-atom parameters refined
S = 1.00 w = 1/[σ2(Fo2) + (0.0552P)2]
where P = (Fo2 + 2Fc2)/3
2597 reflections(Δ/σ)max = 0.001
199 parametersΔρmax = 0.48 e Å3
9 restraintsΔρmin = 0.31 e Å3
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Zn10.38899 (3)0.56098 (2)0.55173 (2)0.0219 (1)
S10.66362 (6)0.38464 (4)0.91858 (3)0.0199 (2)
O10.5455 (2)0.4651 (1)0.5663 (1)0.0233 (4)
O20.7083 (2)0.4660 (1)0.9595 (1)0.0236 (4)
O30.5317 (2)0.3502 (1)0.9556 (1)0.0271 (4)
O40.7786 (2)0.3193 (1)0.9172 (1)0.0251 (4)
O1w0.5347 (2)0.6698 (1)0.5533 (1)0.0296 (4)
O2w0.2215 (2)0.6465 (1)0.5450 (1)0.0338 (5)
N10.4007 (2)0.5519 (1)0.6815 (1)0.0216 (4)
C10.3287 (3)0.5986 (2)0.7370 (2)0.0270 (5)
C20.3493 (3)0.5879 (2)0.8222 (2)0.0274 (5)
C30.4443 (3)0.5264 (2)0.8505 (2)0.0247 (5)
C40.5231 (2)0.4749 (2)0.7933 (1)0.0195 (5)
C50.6254 (2)0.4085 (2)0.8140 (1)0.0209 (5)
C60.6944 (3)0.3627 (2)0.7523 (2)0.0247 (5)
C70.6682 (3)0.3785 (2)0.6677 (2)0.0251 (5)
C80.5728 (3)0.4431 (1)0.6438 (2)0.0198 (5)
C90.4973 (3)0.4907 (1)0.7079 (1)0.0196 (5)
H10.261 (2)0.640 (1)0.717 (2)0.03 (1)*
H20.292 (3)0.624 (2)0.856 (2)0.04 (1)*
H30.461 (3)0.514 (2)0.907 (1)0.03 (1)*
H60.765 (2)0.320 (1)0.766 (2)0.02 (1)*
H70.713 (3)0.344 (2)0.626 (1)0.03 (1)*
H1w10.515 (3)0.724 (1)0.558 (2)0.03 (1)*
H1w20.577 (3)0.669 (2)0.508 (1)0.06 (1)*
H2w10.225 (3)0.700 (2)0.559 (2)0.05 (1)*
H2w20.143 (2)0.632 (2)0.523 (2)0.04 (1)*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Zn10.0233 (2)0.0210 (2)0.0214 (2)0.0040 (1)0.0012 (1)0.0001 (1)
S10.0198 (3)0.0192 (3)0.0207 (3)0.0010 (2)0.0010 (2)0.0033 (2)
O10.026 (1)0.026 (1)0.019 (1)0.006 (1)0.001 (1)0.000 (1)
O20.025 (1)0.022 (1)0.024 (1)0.002 (1)0.002 (1)0.000 (1)
O30.023 (1)0.029 (1)0.030 (1)0.005 (1)0.004 (1)0.004 (1)
O40.026 (1)0.023 (1)0.027 (1)0.003 (1)0.003 (1)0.006 (1)
O1w0.030 (1)0.024 (1)0.035 (1)0.000 (1)0.008 (1)0.001 (1)
O2w0.026 (1)0.019 (1)0.056 (1)0.005 (1)0.017 (1)0.006 (1)
N10.019 (1)0.021 (1)0.025 (1)0.001 (1)0.002 (1)0.000 (1)
C10.027 (1)0.025 (1)0.029 (1)0.007 (1)0.002 (1)0.001 (1)
C20.026 (1)0.030 (1)0.026 (1)0.006 (1)0.003 (1)0.005 (1)
C30.024 (1)0.028 (1)0.023 (1)0.000 (1)0.001 (1)0.001 (1)
C40.017 (1)0.019 (1)0.022 (1)0.002 (1)0.002 (1)0.001 (1)
C50.020 (1)0.020 (1)0.023 (1)0.002 (1)0.003 (1)0.002 (1)
C60.023 (1)0.023 (1)0.028 (1)0.005 (1)0.001 (1)0.003 (1)
C70.027 (1)0.025 (1)0.024 (1)0.007 (1)0.001 (1)0.004 (1)
C80.019 (1)0.019 (1)0.021 (1)0.002 (1)0.001 (1)0.001 (1)
C90.018 (1)0.018 (1)0.022 (1)0.002 (1)0.002 (1)0.000 (1)
Geometric parameters (Å, º) top
Zn1—O12.075 (2)C4—C91.417 (3)
Zn1—O1i2.035 (2)C4—C51.427 (3)
Zn1—O2ii2.223 (2)C5—C61.373 (3)
Zn1—O1w2.140 (2)C6—C71.405 (3)
Zn1—O2w2.032 (2)C7—C81.380 (3)
Zn1—N12.097 (2)C8—C91.443 (3)
S1—O21.463 (2)O1w—H1w10.85 (1)
S1—O31.461 (2)O1w—H1w20.84 (1)
S1—O41.460 (2)O2w—H2w10.84 (1)
S1—C51.758 (2)O2w—H2w20.84 (1)
O1—C81.315 (3)C1—H10.94 (1)
N1—C11.323 (3)C2—H20.94 (1)
N1—C91.361 (3)C3—H30.94 (1)
C1—C21.395 (3)C6—H60.95 (1)
C2—C31.366 (4)C7—H70.95 (1)
C3—C41.415 (3)
O1—Zn1—O1i76.1 (1)C9—C4—C3116.8 (2)
O1—Zn1—O2ii94.7 (1)C9—C4—C5117.5 (2)
O1—Zn1—O1w95.7 (1)C3—C4—C5125.7 (2)
O1—Zn1—O2w173.8 (1)C6—C5—C4120.1 (2)
O1—Zn1—N178.7 (1)C6—C5—S1119.6 (2)
O1i—Zn1—O2ii91.4 (1)C4—C5—S1120.4 (2)
O1i—Zn1—O1w88.4 (1)C5—C6—C7122.2 (2)
O1i—Zn1—O2w107.7 (1)C8—C7—C6120.3 (2)
O1i—Zn1—N1154.5 (1)O1—C8—C7124.7 (2)
O2ii—Zn1—O1w169.2 (1)O1—C8—C9117.2 (2)
O2ii—Zn1—O2w80.4 (1)C7—C8—C9118.1 (2)
O2ii—Zn1—N194.5 (1)N1—C9—C4122.1 (2)
O1w—Zn1—O2w89.5 (1)N1—C9—C8116.2 (2)
O1w—Zn1—N190.3 (1)C4—C9—C8121.7 (2)
O2w—Zn1—N197.8 (1)Zn1—O1w—H1w1128 (2)
O4—S1—O3112.1 (1)Zn1—O1w—H1w2106 (2)
O4—S1—O2112.1 (1)H1w1—O1w—H1w2101 (3)
O3—S1—O2111.0 (1)Zn1—O2w—H2w1125 (2)
O4—S1—C5105.9 (1)Zn1—O2w—H2w2121 (2)
O3—S1—C5107.1 (1)H2w1—O2w—H2w2114 (3)
O2—S1—C5108.3 (1)N1—C1—H1118 (2)
C8—O1—Zn1i141.1 (2)C2—C1—H1120 (2)
C8—O1—Zn1114.9 (1)C3—C2—H2125 (2)
Zn1i—O1—Zn1103.9 (1)C1—C2—H2115 (2)
S1—O2—Zn1iii136.7 (1)C2—C3—H3124 (2)
C1—N1—C9119.4 (2)C4—C3—H3116 (2)
C1—N1—Zn1127.7 (2)C5—C6—H6120 (2)
C9—N1—Zn1112.9 (2)C7—C6—H6118 (2)
N1—C1—C2122.1 (2)C8—C7—H7119 (2)
C3—C2—C1119.8 (2)C6—C7—H7121 (2)
C2—C3—C4119.8 (2)
O1i—Zn1—O1—C8178.3 (2)C9—C4—C5—S1179.9 (2)
N1—Zn1—O1—C82.2 (2)C3—C4—C5—S10.2 (3)
O1w—Zn1—O1—C891.4 (2)O4—S1—C5—C64.2 (2)
O2ii—Zn1—O1—C891.5 (2)O3—S1—C5—C6115.7 (2)
O2w—Zn1—O1—Zn1i127.8 (6)O2—S1—C5—C6124.5 (2)
O1i—Zn1—O1—Zn1i0.0O4—S1—C5—C4176.0 (2)
N1—Zn1—O1—Zn1i176.2 (1)O3—S1—C5—C464.2 (2)
O1w—Zn1—O1—Zn1i87.0 (1)O2—S1—C5—C455.6 (2)
O2ii—Zn1—O1—Zn1i90.2 (1)C4—C5—C6—C70.1 (4)
O4—S1—O2—Zn1iii52.7 (2)S1—C5—C6—C7179.8 (2)
O3—S1—O2—Zn1iii178.9 (1)C5—C6—C7—C81.5 (4)
C5—S1—O2—Zn1iii63.8 (2)Zn1i—O1—C8—C75.4 (4)
O2w—Zn1—N1—C17.2 (2)Zn1—O1—C8—C7177.2 (2)
O1i—Zn1—N1—C1169.3 (2)Zn1i—O1—C8—C9174.4 (2)
O1—Zn1—N1—C1178.0 (2)Zn1—O1—C8—C93.0 (3)
O1w—Zn1—N1—C182.3 (2)C6—C7—C8—O1177.2 (2)
O2ii—Zn1—N1—C188.1 (2)C6—C7—C8—C92.6 (4)
O2w—Zn1—N1—C9173.9 (2)C1—N1—C9—C40.2 (3)
O1i—Zn1—N1—C99.6 (3)Zn1—N1—C9—C4179.2 (2)
O1—Zn1—N1—C90.9 (2)C1—N1—C9—C8179.4 (2)
O1w—Zn1—N1—C996.6 (2)Zn1—N1—C9—C80.4 (2)
O2ii—Zn1—N1—C993.0 (2)C3—C4—C9—N10.4 (3)
C9—N1—C1—C20.7 (4)C5—C4—C9—N1179.3 (2)
Zn1—N1—C1—C2178.1 (2)C3—C4—C9—C8179.1 (2)
N1—C1—C2—C31.4 (4)C5—C4—C9—C81.1 (3)
C1—C2—C3—C41.1 (4)O1—C8—C9—N12.3 (3)
C2—C3—C4—C90.2 (4)C7—C8—C9—N1177.9 (2)
C2—C3—C4—C5180.0 (2)O1—C8—C9—C4177.3 (2)
C9—C4—C5—C60.1 (3)C7—C8—C9—C42.5 (3)
C3—C4—C5—C6179.7 (2)
Symmetry codes: (i) x+1, y+1, z+1; (ii) x1/2, y, z+3/2; (iii) x+1/2, y, z+3/2.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O1w—H1w1···O3iv0.85 (1)1.98 (1)2.816 (3)169 (2)
O1w—H1w2···O4v0.84 (1)1.99 (1)2.800 (2)165 (3)
O2w—H2w2···O3vi0.84 (1)1.97 (2)2.760 (3)156 (3)
O2w—H2w1···O4iv0.84 (1)1.86 (1)2.699 (2)175 (3)
Symmetry codes: (iv) x+1, y+1/2, z+3/2; (v) x+3/2, y+1, z1/2; (vi) x+1/2, y+1, z1/2.
 

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