Buy article online - an online subscription or single-article purchase is required to access this article.
metal-organic compounds
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
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536803019433/bt6343sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536803019433/bt6343Isup2.hkl |
CCDC reference: 225655
Key indicators
- Single-crystal X-ray study
- T = 298 K
- Mean (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 m−3 |
Mr = 324.60 | Mo Kα radiation, λ = 0.71073 Å |
Orthorhombic, Pbca | Cell parameters from 5070 reflections |
a = 9.2974 (5) Å | θ = 2.5–28.0° |
b = 15.2169 (8) Å | µ = 2.36 mm−1 |
c = 16.1024 (8) Å | T = 298 K |
V = 2278.1 (2) Å3 | Block, gold |
Z = 8 | 0.30 × 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 tube | 2197 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.033 |
φ and ω scan | θmax = 27.5°, θmin = 2.5° |
Absorption correction: multi-scan (SADABS; Sheldrick, 1996) | h = −11→12 |
Tmin = 0.482, Tmax = 0.754 | k = −19→19 |
12660 measured reflections | l = −16→20 |
Refinement top
Refinement on F2 | Primary atom site location: structure-invariant direct methods |
Least-squares matrix: full | Secondary atom site location: difference Fourier map |
R[F2 > 2σ(F2)] = 0.032 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.085 | All 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 parameters | Δρmax = 0.48 e Å−3 |
9 restraints | Δρmin = −0.31 e Å−3 |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
x | y | z | Uiso*/Ueq | ||
Zn1 | 0.38899 (3) | 0.56098 (2) | 0.55173 (2) | 0.0219 (1) | |
S1 | 0.66362 (6) | 0.38464 (4) | 0.91858 (3) | 0.0199 (2) | |
O1 | 0.5455 (2) | 0.4651 (1) | 0.5663 (1) | 0.0233 (4) | |
O2 | 0.7083 (2) | 0.4660 (1) | 0.9595 (1) | 0.0236 (4) | |
O3 | 0.5317 (2) | 0.3502 (1) | 0.9556 (1) | 0.0271 (4) | |
O4 | 0.7786 (2) | 0.3193 (1) | 0.9172 (1) | 0.0251 (4) | |
O1w | 0.5347 (2) | 0.6698 (1) | 0.5533 (1) | 0.0296 (4) | |
O2w | 0.2215 (2) | 0.6465 (1) | 0.5450 (1) | 0.0338 (5) | |
N1 | 0.4007 (2) | 0.5519 (1) | 0.6815 (1) | 0.0216 (4) | |
C1 | 0.3287 (3) | 0.5986 (2) | 0.7370 (2) | 0.0270 (5) | |
C2 | 0.3493 (3) | 0.5879 (2) | 0.8222 (2) | 0.0274 (5) | |
C3 | 0.4443 (3) | 0.5264 (2) | 0.8505 (2) | 0.0247 (5) | |
C4 | 0.5231 (2) | 0.4749 (2) | 0.7933 (1) | 0.0195 (5) | |
C5 | 0.6254 (2) | 0.4085 (2) | 0.8140 (1) | 0.0209 (5) | |
C6 | 0.6944 (3) | 0.3627 (2) | 0.7523 (2) | 0.0247 (5) | |
C7 | 0.6682 (3) | 0.3785 (2) | 0.6677 (2) | 0.0251 (5) | |
C8 | 0.5728 (3) | 0.4431 (1) | 0.6438 (2) | 0.0198 (5) | |
C9 | 0.4973 (3) | 0.4907 (1) | 0.7079 (1) | 0.0196 (5) | |
H1 | 0.261 (2) | 0.640 (1) | 0.717 (2) | 0.03 (1)* | |
H2 | 0.292 (3) | 0.624 (2) | 0.856 (2) | 0.04 (1)* | |
H3 | 0.461 (3) | 0.514 (2) | 0.907 (1) | 0.03 (1)* | |
H6 | 0.765 (2) | 0.320 (1) | 0.766 (2) | 0.02 (1)* | |
H7 | 0.713 (3) | 0.344 (2) | 0.626 (1) | 0.03 (1)* | |
H1w1 | 0.515 (3) | 0.724 (1) | 0.558 (2) | 0.03 (1)* | |
H1w2 | 0.577 (3) | 0.669 (2) | 0.508 (1) | 0.06 (1)* | |
H2w1 | 0.225 (3) | 0.700 (2) | 0.559 (2) | 0.05 (1)* | |
H2w2 | 0.143 (2) | 0.632 (2) | 0.523 (2) | 0.04 (1)* |
Atomic displacement parameters (Å2) top
U11 | U22 | U33 | U12 | U13 | U23 | |
Zn1 | 0.0233 (2) | 0.0210 (2) | 0.0214 (2) | 0.0040 (1) | −0.0012 (1) | 0.0001 (1) |
S1 | 0.0198 (3) | 0.0192 (3) | 0.0207 (3) | −0.0010 (2) | −0.0010 (2) | 0.0033 (2) |
O1 | 0.026 (1) | 0.026 (1) | 0.019 (1) | 0.006 (1) | 0.001 (1) | 0.000 (1) |
O2 | 0.025 (1) | 0.022 (1) | 0.024 (1) | −0.002 (1) | −0.002 (1) | 0.000 (1) |
O3 | 0.023 (1) | 0.029 (1) | 0.030 (1) | −0.005 (1) | 0.004 (1) | 0.004 (1) |
O4 | 0.026 (1) | 0.023 (1) | 0.027 (1) | 0.003 (1) | −0.003 (1) | 0.006 (1) |
O1w | 0.030 (1) | 0.024 (1) | 0.035 (1) | 0.000 (1) | 0.008 (1) | −0.001 (1) |
O2w | 0.026 (1) | 0.019 (1) | 0.056 (1) | 0.005 (1) | −0.017 (1) | −0.006 (1) |
N1 | 0.019 (1) | 0.021 (1) | 0.025 (1) | 0.001 (1) | −0.002 (1) | 0.000 (1) |
C1 | 0.027 (1) | 0.025 (1) | 0.029 (1) | 0.007 (1) | −0.002 (1) | −0.001 (1) |
C2 | 0.026 (1) | 0.030 (1) | 0.026 (1) | 0.006 (1) | 0.003 (1) | −0.005 (1) |
C3 | 0.024 (1) | 0.028 (1) | 0.023 (1) | 0.000 (1) | 0.001 (1) | −0.001 (1) |
C4 | 0.017 (1) | 0.019 (1) | 0.022 (1) | −0.002 (1) | −0.002 (1) | 0.001 (1) |
C5 | 0.020 (1) | 0.020 (1) | 0.023 (1) | −0.002 (1) | −0.003 (1) | 0.002 (1) |
C6 | 0.023 (1) | 0.023 (1) | 0.028 (1) | 0.005 (1) | −0.001 (1) | 0.003 (1) |
C7 | 0.027 (1) | 0.025 (1) | 0.024 (1) | 0.007 (1) | 0.001 (1) | −0.004 (1) |
C8 | 0.019 (1) | 0.019 (1) | 0.021 (1) | −0.002 (1) | −0.001 (1) | −0.001 (1) |
C9 | 0.018 (1) | 0.018 (1) | 0.022 (1) | −0.002 (1) | −0.002 (1) | 0.000 (1) |
Geometric parameters (Å, º) top
Zn1—O1 | 2.075 (2) | C4—C9 | 1.417 (3) |
Zn1—O1i | 2.035 (2) | C4—C5 | 1.427 (3) |
Zn1—O2ii | 2.223 (2) | C5—C6 | 1.373 (3) |
Zn1—O1w | 2.140 (2) | C6—C7 | 1.405 (3) |
Zn1—O2w | 2.032 (2) | C7—C8 | 1.380 (3) |
Zn1—N1 | 2.097 (2) | C8—C9 | 1.443 (3) |
S1—O2 | 1.463 (2) | O1w—H1w1 | 0.85 (1) |
S1—O3 | 1.461 (2) | O1w—H1w2 | 0.84 (1) |
S1—O4 | 1.460 (2) | O2w—H2w1 | 0.84 (1) |
S1—C5 | 1.758 (2) | O2w—H2w2 | 0.84 (1) |
O1—C8 | 1.315 (3) | C1—H1 | 0.94 (1) |
N1—C1 | 1.323 (3) | C2—H2 | 0.94 (1) |
N1—C9 | 1.361 (3) | C3—H3 | 0.94 (1) |
C1—C2 | 1.395 (3) | C6—H6 | 0.95 (1) |
C2—C3 | 1.366 (4) | C7—H7 | 0.95 (1) |
C3—C4 | 1.415 (3) | ||
O1—Zn1—O1i | 76.1 (1) | C9—C4—C3 | 116.8 (2) |
O1—Zn1—O2ii | 94.7 (1) | C9—C4—C5 | 117.5 (2) |
O1—Zn1—O1w | 95.7 (1) | C3—C4—C5 | 125.7 (2) |
O1—Zn1—O2w | 173.8 (1) | C6—C5—C4 | 120.1 (2) |
O1—Zn1—N1 | 78.7 (1) | C6—C5—S1 | 119.6 (2) |
O1i—Zn1—O2ii | 91.4 (1) | C4—C5—S1 | 120.4 (2) |
O1i—Zn1—O1w | 88.4 (1) | C5—C6—C7 | 122.2 (2) |
O1i—Zn1—O2w | 107.7 (1) | C8—C7—C6 | 120.3 (2) |
O1i—Zn1—N1 | 154.5 (1) | O1—C8—C7 | 124.7 (2) |
O2ii—Zn1—O1w | 169.2 (1) | O1—C8—C9 | 117.2 (2) |
O2ii—Zn1—O2w | 80.4 (1) | C7—C8—C9 | 118.1 (2) |
O2ii—Zn1—N1 | 94.5 (1) | N1—C9—C4 | 122.1 (2) |
O1w—Zn1—O2w | 89.5 (1) | N1—C9—C8 | 116.2 (2) |
O1w—Zn1—N1 | 90.3 (1) | C4—C9—C8 | 121.7 (2) |
O2w—Zn1—N1 | 97.8 (1) | Zn1—O1w—H1w1 | 128 (2) |
O4—S1—O3 | 112.1 (1) | Zn1—O1w—H1w2 | 106 (2) |
O4—S1—O2 | 112.1 (1) | H1w1—O1w—H1w2 | 101 (3) |
O3—S1—O2 | 111.0 (1) | Zn1—O2w—H2w1 | 125 (2) |
O4—S1—C5 | 105.9 (1) | Zn1—O2w—H2w2 | 121 (2) |
O3—S1—C5 | 107.1 (1) | H2w1—O2w—H2w2 | 114 (3) |
O2—S1—C5 | 108.3 (1) | N1—C1—H1 | 118 (2) |
C8—O1—Zn1i | 141.1 (2) | C2—C1—H1 | 120 (2) |
C8—O1—Zn1 | 114.9 (1) | C3—C2—H2 | 125 (2) |
Zn1i—O1—Zn1 | 103.9 (1) | C1—C2—H2 | 115 (2) |
S1—O2—Zn1iii | 136.7 (1) | C2—C3—H3 | 124 (2) |
C1—N1—C9 | 119.4 (2) | C4—C3—H3 | 116 (2) |
C1—N1—Zn1 | 127.7 (2) | C5—C6—H6 | 120 (2) |
C9—N1—Zn1 | 112.9 (2) | C7—C6—H6 | 118 (2) |
N1—C1—C2 | 122.1 (2) | C8—C7—H7 | 119 (2) |
C3—C2—C1 | 119.8 (2) | C6—C7—H7 | 121 (2) |
C2—C3—C4 | 119.8 (2) | ||
O1i—Zn1—O1—C8 | 178.3 (2) | C9—C4—C5—S1 | −179.9 (2) |
N1—Zn1—O1—C8 | 2.2 (2) | C3—C4—C5—S1 | −0.2 (3) |
O1w—Zn1—O1—C8 | 91.4 (2) | O4—S1—C5—C6 | 4.2 (2) |
O2ii—Zn1—O1—C8 | −91.5 (2) | O3—S1—C5—C6 | −115.7 (2) |
O2w—Zn1—O1—Zn1i | 127.8 (6) | O2—S1—C5—C6 | 124.5 (2) |
O1i—Zn1—O1—Zn1i | 0.0 | O4—S1—C5—C4 | −176.0 (2) |
N1—Zn1—O1—Zn1i | −176.2 (1) | O3—S1—C5—C4 | 64.2 (2) |
O1w—Zn1—O1—Zn1i | −87.0 (1) | O2—S1—C5—C4 | −55.6 (2) |
O2ii—Zn1—O1—Zn1i | 90.2 (1) | C4—C5—C6—C7 | −0.1 (4) |
O4—S1—O2—Zn1iii | 52.7 (2) | S1—C5—C6—C7 | 179.8 (2) |
O3—S1—O2—Zn1iii | 178.9 (1) | C5—C6—C7—C8 | 1.5 (4) |
C5—S1—O2—Zn1iii | −63.8 (2) | Zn1i—O1—C8—C7 | −5.4 (4) |
O2w—Zn1—N1—C1 | −7.2 (2) | Zn1—O1—C8—C7 | 177.2 (2) |
O1i—Zn1—N1—C1 | 169.3 (2) | Zn1i—O1—C8—C9 | 174.4 (2) |
O1—Zn1—N1—C1 | 178.0 (2) | Zn1—O1—C8—C9 | −3.0 (3) |
O1w—Zn1—N1—C1 | 82.3 (2) | C6—C7—C8—O1 | 177.2 (2) |
O2ii—Zn1—N1—C1 | −88.1 (2) | C6—C7—C8—C9 | −2.6 (4) |
O2w—Zn1—N1—C9 | 173.9 (2) | C1—N1—C9—C4 | 0.2 (3) |
O1i—Zn1—N1—C9 | −9.6 (3) | Zn1—N1—C9—C4 | 179.2 (2) |
O1—Zn1—N1—C9 | −0.9 (2) | C1—N1—C9—C8 | −179.4 (2) |
O1w—Zn1—N1—C9 | −96.6 (2) | Zn1—N1—C9—C8 | −0.4 (2) |
O2ii—Zn1—N1—C9 | 93.0 (2) | C3—C4—C9—N1 | −0.4 (3) |
C9—N1—C1—C2 | 0.7 (4) | C5—C4—C9—N1 | 179.3 (2) |
Zn1—N1—C1—C2 | −178.1 (2) | C3—C4—C9—C8 | 179.1 (2) |
N1—C1—C2—C3 | −1.4 (4) | C5—C4—C9—C8 | −1.1 (3) |
C1—C2—C3—C4 | 1.1 (4) | O1—C8—C9—N1 | 2.3 (3) |
C2—C3—C4—C9 | −0.2 (4) | C7—C8—C9—N1 | −177.9 (2) |
C2—C3—C4—C5 | −180.0 (2) | O1—C8—C9—C4 | −177.3 (2) |
C9—C4—C5—C6 | −0.1 (3) | C7—C8—C9—C4 | 2.5 (3) |
C3—C4—C5—C6 | 179.7 (2) |
Symmetry codes: (i) −x+1, −y+1, −z+1; (ii) x−1/2, y, −z+3/2; (iii) x+1/2, y, −z+3/2. |
Hydrogen-bond geometry (Å, º) top
D—H···A | D—H | H···A | D···A | D—H···A |
O1w—H1w1···O3iv | 0.85 (1) | 1.98 (1) | 2.816 (3) | 169 (2) |
O1w—H1w2···O4v | 0.84 (1) | 1.99 (1) | 2.800 (2) | 165 (3) |
O2w—H2w2···O3vi | 0.84 (1) | 1.97 (2) | 2.760 (3) | 156 (3) |
O2w—H2w1···O4iv | 0.84 (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, z−1/2; (vi) −x+1/2, −y+1, z−1/2. |
Subscribe to Acta Crystallographica Section E: Crystallographic Communications
The full text of this article is available to subscribers to the journal.
- Information on subscribing
- Sample issue
- If you have already subscribed, you may need to register