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In the title polymeric compound, [Zn(C7H4O6S)(C10H8N2)(H2O)2], the octahedral coordination of the Zn atom comprises N-atom donors of 2,2′-bi­pyridine, O atoms of two water mol­ecules, the carboxyl O atom of the 5-sulfosalicyl­ate dianion and the sulfonyl O atom of a symmetry-related dianion. The water mol­ecules with sulfonyl O atoms form hydrogen bonds between chains, giving rise to a two-dimensional network.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536805009645/om6234sup1.cif
Contains datablocks I, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536805009645/om6234Isup2.hkl
Contains datablock I

CCDC reference: 272063

Key indicators

  • Single-crystal X-ray study
  • T = 295 K
  • Mean [sigma](C-C) = 0.003 Å
  • R factor = 0.030
  • wR factor = 0.083
  • Data-to-parameter ratio = 13.9

checkCIF/PLATON results

No syntax errors found



Alert level C PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 3.04 Ratio 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 2 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 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: SMART (Bruker, 2002); cell refinement: SAINT (Bruker, 2002); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEP-3 for Windows (Farrugia, 1997); software used to prepare material for publication: WinGX (Farrugia, 1999).

catena-Poly[[cis-diaqua(2,2'-bipyridine)zinc(II)]-µ-5-sulfonatosalicylato] top
Crystal data top
[Zn(C7H4O6S)(C10H8N2)(H2O)2]F(000) = 968
Mr = 473.75Dx = 1.696 Mg m3
Monoclinic, P21/nMo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ynCell parameters from 6964 reflections
a = 14.433 (2) Åθ = 2.3–28.2°
b = 7.6395 (8) ŵ = 1.49 mm1
c = 18.089 (2) ÅT = 295 K
β = 111.527 (2)°Block, colorless
V = 1855.4 (4) Å30.44 × 0.34 × 0.31 mm
Z = 4
Data collection top
Bruker APEX area-detector
diffractometer
3847 independent reflections
Radiation source: fine-focus sealed tube3586 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.019
φ and ω scansθmax = 26.5°, θmin = 2.4°
Absorption correction: multi-scan
(SADABS; Bruker, 2002)
h = 1816
Tmin = 0.561, Tmax = 0.636k = 79
10467 measured reflectionsl = 1922
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)] = 0.030Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.083H-atom parameters constrained
S = 1.09 w = 1/[σ2(Fo2) + (0.0522P)2 + 0.5177P]
where P = (Fo2 + 2Fc2)/3
3847 reflections(Δ/σ)max = 0.001
277 parametersΔρmax = 0.34 e Å3
5 restraintsΔρmin = 0.69 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
Zn10.912085 (15)0.93035 (3)0.179958 (11)0.02584 (9)
S10.80091 (3)0.52705 (5)0.14871 (2)0.02196 (11)
N10.84039 (13)0.9420 (2)0.05358 (10)0.0321 (4)
N21.01229 (12)0.7964 (2)0.13913 (10)0.0355 (4)
O10.84301 (9)0.68431 (16)0.19418 (7)0.0290 (3)
O20.86303 (10)0.44769 (18)0.11046 (8)0.0339 (3)
O30.77445 (10)0.40242 (16)0.19930 (8)0.0302 (3)
O40.59967 (12)0.4002 (2)0.15981 (9)0.0487 (4)
O50.48552 (11)0.6100 (2)0.20156 (8)0.0389 (3)
O60.43916 (11)0.7963 (2)0.10180 (9)0.0429 (4)
H6O0.4355 (19)0.749 (3)0.1451 (9)0.050*
O1W0.79398 (12)1.05137 (18)0.19383 (10)0.0363 (3)
H1W10.7673 (19)1.004 (3)0.2235 (14)0.050*
H2W10.7886 (18)1.1613 (14)0.1951 (16)0.050*
O2W0.99415 (10)1.17231 (19)0.18507 (8)0.0349 (3)
H1W20.9569 (16)1.260 (2)0.1719 (15)0.050*
H2W21.0280 (16)1.178 (4)0.2345 (6)0.050*
C10.68949 (12)0.5948 (2)0.07296 (10)0.0232 (3)
C20.66264 (13)0.5307 (2)0.00330 (10)0.0247 (3)
H20.70100.44390.01410.030*
C30.57834 (13)0.5946 (2)0.06472 (10)0.0247 (4)
C40.52016 (13)0.7221 (2)0.04668 (11)0.0278 (4)
C50.54516 (13)0.7790 (3)0.03179 (11)0.0307 (4)
H50.50440.85890.04410.037*
C60.62972 (13)0.7175 (2)0.09104 (10)0.0285 (4)
H60.64680.75780.14290.034*
C70.55406 (14)0.5264 (3)0.14733 (11)0.0290 (4)
C80.75220 (17)1.0199 (3)0.01470 (13)0.0425 (5)
H80.71791.07000.04400.051*
C90.7110 (2)1.0277 (4)0.06734 (15)0.0579 (7)
H90.64981.08170.09310.069*
C100.7626 (2)0.9539 (4)0.10962 (15)0.0655 (8)
H100.73680.95850.16480.079*
C110.8523 (2)0.8733 (4)0.07078 (13)0.0536 (6)
H110.88740.82260.09930.064*
C120.88993 (16)0.8685 (3)0.01207 (11)0.0356 (4)
C130.98590 (16)0.7851 (3)0.05979 (12)0.0366 (4)
C141.0458 (2)0.6982 (3)0.02646 (17)0.0532 (6)
H141.02730.69200.02840.064*
C151.1324 (2)0.6219 (4)0.0756 (2)0.0664 (8)
H151.17290.56230.05420.080*
C161.1590 (2)0.6337 (5)0.1559 (2)0.0709 (9)
H161.21760.58230.18980.085*
C171.09729 (18)0.7235 (4)0.18636 (16)0.0547 (6)
H171.11580.73320.24120.066*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Zn10.02893 (14)0.02959 (14)0.01959 (13)0.00306 (8)0.00962 (9)0.00059 (7)
S10.0253 (2)0.0216 (2)0.0180 (2)0.00161 (15)0.00671 (16)0.00048 (15)
N10.0370 (9)0.0361 (9)0.0235 (8)0.0049 (7)0.0116 (7)0.0020 (6)
N20.0396 (9)0.0357 (9)0.0379 (9)0.0064 (7)0.0219 (7)0.0027 (7)
O10.0324 (6)0.0248 (6)0.0250 (6)0.0040 (5)0.0048 (5)0.0004 (5)
O20.0318 (7)0.0442 (8)0.0261 (7)0.0109 (6)0.0109 (6)0.0007 (5)
O30.0427 (7)0.0223 (6)0.0285 (7)0.0009 (5)0.0165 (6)0.0030 (5)
O40.0505 (9)0.0586 (10)0.0270 (7)0.0266 (8)0.0023 (6)0.0099 (7)
O50.0463 (8)0.0406 (8)0.0204 (6)0.0141 (7)0.0012 (6)0.0014 (6)
O60.0390 (8)0.0446 (9)0.0326 (7)0.0184 (7)0.0016 (6)0.0065 (6)
O1W0.0488 (9)0.0250 (7)0.0479 (9)0.0063 (6)0.0328 (7)0.0045 (6)
O2W0.0395 (8)0.0341 (8)0.0304 (7)0.0027 (6)0.0121 (6)0.0043 (6)
C10.0229 (8)0.0241 (8)0.0212 (8)0.0007 (6)0.0062 (6)0.0006 (6)
C20.0250 (8)0.0254 (8)0.0233 (8)0.0022 (7)0.0086 (7)0.0005 (7)
C30.0249 (8)0.0257 (8)0.0215 (8)0.0001 (6)0.0060 (7)0.0005 (6)
C40.0252 (8)0.0262 (9)0.0280 (9)0.0021 (7)0.0051 (7)0.0002 (7)
C50.0291 (9)0.0303 (9)0.0322 (9)0.0067 (7)0.0106 (7)0.0036 (7)
C60.0316 (9)0.0296 (9)0.0232 (8)0.0002 (7)0.0089 (7)0.0044 (7)
C70.0291 (9)0.0325 (9)0.0219 (9)0.0020 (7)0.0052 (7)0.0020 (7)
C80.0422 (12)0.0464 (12)0.0347 (11)0.0027 (10)0.0092 (9)0.0094 (9)
C90.0537 (14)0.0682 (17)0.0381 (13)0.0090 (13)0.0009 (11)0.0148 (12)
C100.082 (2)0.080 (2)0.0241 (11)0.0267 (16)0.0073 (12)0.0004 (11)
C110.0760 (17)0.0607 (15)0.0303 (11)0.0207 (14)0.0267 (12)0.0116 (11)
C120.0491 (11)0.0348 (10)0.0281 (9)0.0141 (9)0.0202 (9)0.0060 (8)
C130.0490 (11)0.0314 (10)0.0413 (11)0.0101 (9)0.0308 (9)0.0071 (8)
C140.0680 (16)0.0490 (14)0.0646 (16)0.0130 (12)0.0505 (14)0.0170 (12)
C150.0712 (18)0.0569 (16)0.101 (2)0.0055 (14)0.0663 (18)0.0087 (16)
C160.0554 (16)0.074 (2)0.095 (2)0.0293 (15)0.0418 (16)0.0147 (18)
C170.0504 (13)0.0637 (16)0.0564 (15)0.0220 (12)0.0271 (12)0.0136 (12)
Geometric parameters (Å, º) top
Zn1—O12.187 (1)C2—C31.400 (2)
Zn1—O5i2.036 (1)C2—H20.9300
Zn1—N12.137 (2)C3—C41.400 (2)
Zn1—N22.114 (2)C3—C71.498 (2)
Zn1—O1W2.034 (1)C4—C51.399 (3)
Zn1—O2W2.179 (2)C5—C61.378 (2)
S1—O21.451 (1)C5—H50.9300
S1—O11.457 (1)C6—H60.9300
S1—O31.465 (1)C8—C91.383 (3)
S1—C11.765 (2)C8—H80.9300
N1—C121.336 (3)C9—C101.370 (4)
N1—C81.346 (3)C9—H90.9300
N2—C171.332 (3)C10—C111.371 (4)
N2—C131.346 (3)C10—H100.9300
O4—C71.234 (2)C11—C121.395 (3)
O5—C71.279 (2)C11—H110.9300
O5—Zn1ii2.036 (1)C12—C131.480 (3)
O6—C41.352 (2)C13—C141.391 (3)
O6—H6O0.85 (1)C14—C151.371 (4)
O1W—H1W10.85 (3)C14—H140.9300
O1W—H2W10.84 (1)C15—C161.361 (5)
O2W—H1W20.84 (1)C15—H150.9300
O2W—H2W20.85 (1)C16—C171.389 (4)
C1—C21.378 (2)C16—H160.9300
C1—C61.392 (2)C17—H170.9300
O1W—Zn1—O5i94.30 (7)C2—C3—C7119.2 (2)
O1W—Zn1—N2167.15 (7)O6—C4—C5116.7 (2)
O5i—Zn1—N297.81 (7)O6—C4—C3123.4 (2)
O1W—Zn1—N190.82 (7)C5—C4—C3119.9 (2)
O5i—Zn1—N1173.20 (6)C6—C5—C4120.5 (2)
N2—Zn1—N176.78 (7)C6—C5—H5119.7
O1W—Zn1—O2W94.38 (6)C4—C5—H5119.7
O5i—Zn1—O2W91.08 (5)C5—C6—C1119.7 (2)
N2—Zn1—O2W89.70 (6)C5—C6—H6120.2
N1—Zn1—O2W93.00 (6)C1—C6—H6120.2
O1W—Zn1—O186.40 (5)O4—C7—O5124.3 (2)
O5i—Zn1—O180.20 (5)O4—C7—C3120.6 (2)
N2—Zn1—O191.42 (6)O5—C7—C3115.0 (2)
N1—Zn1—O195.68 (5)N1—C8—C9122.1 (2)
O2W—Zn1—O1171.27 (5)N1—C8—H8118.9
O2—S1—O1114.27 (8)C9—C8—H8118.9
O2—S1—O3112.00 (8)C10—C9—C8118.2 (3)
O1—S1—O3109.49 (8)C10—C9—H9120.9
O2—S1—C1107.38 (8)C8—C9—H9120.9
O1—S1—C1105.61 (8)C9—C10—C11120.2 (2)
O3—S1—C1107.66 (8)C9—C10—H10119.9
C12—N1—C8119.4 (2)C11—C10—H10119.9
C12—N1—Zn1115.8 (1)C10—C11—C12119.0 (2)
C8—N1—Zn1124.8 (2)C10—C11—H11120.5
C17—N2—C13119.4 (2)C12—C11—H11120.5
C17—N2—Zn1124.4 (2)N1—C12—C11121.0 (2)
C13—N2—Zn1116.2 (1)N1—C12—C13115.6 (2)
S1—O1—Zn1139.12 (8)C11—C12—C13123.4 (2)
C7—O5—Zn1ii133.6 (1)N2—C13—C14121.0 (2)
C4—O6—H6O104 (2)N2—C13—C12115.6 (2)
Zn1—O1W—H1W1119 (2)C14—C13—C12123.4 (2)
Zn1—O1W—H2W1123 (2)C15—C14—C13119.1 (2)
H1W1—O1W—H2W1110 (2)C15—C14—H14120.5
Zn1—O2W—H1W2113 (2)C13—C14—H14120.5
Zn1—O2W—H2W2100 (2)C16—C15—C14119.8 (2)
H1W2—O2W—H2W2109 (2)C16—C15—H15120.1
C2—C1—C6120.2 (2)C14—C15—H15120.1
C2—C1—S1121.0 (1)C15—C16—C17119.0 (3)
C6—C1—S1118.8 (1)C15—C16—H16120.5
C1—C2—C3120.9 (2)C17—C16—H16120.5
C1—C2—H2119.5N2—C17—C16121.7 (3)
C3—C2—H2119.5N2—C17—H17119.2
C4—C3—C2118.6 (2)C16—C17—H17119.2
C4—C3—C7122.3 (2)
O1W—Zn1—N1—C12177.9 (1)C7—C3—C4—C5178.8 (2)
N2—Zn1—N1—C121.3 (1)O6—C4—C5—C6176.4 (2)
O2W—Zn1—N1—C1287.6 (1)C3—C4—C5—C63.5 (3)
O1—Zn1—N1—C1291.5 (1)C4—C5—C6—C11.5 (3)
O1W—Zn1—N1—C83.6 (2)C2—C1—C6—C52.1 (3)
N2—Zn1—N1—C8179.9 (2)S1—C1—C6—C5176.6 (2)
O2W—Zn1—N1—C890.9 (2)Zn1ii—O5—C7—O47.8 (3)
O1—Zn1—N1—C890.0 (2)Zn1ii—O5—C7—C3173.4 (1)
O1W—Zn1—N2—C17163.3 (3)C4—C3—C7—O4171.5 (2)
O5i—Zn1—N2—C173.0 (2)C2—C3—C7—O49.2 (3)
N1—Zn1—N2—C17178.8 (2)C4—C3—C7—O59.6 (3)
O2W—Zn1—N2—C1788.0 (2)C2—C3—C7—O5169.7 (2)
O1—Zn1—N2—C1783.3 (2)C12—N1—C8—C90.5 (3)
O1W—Zn1—N2—C1316.2 (4)Zn1—N1—C8—C9178.0 (2)
O5i—Zn1—N2—C13176.5 (1)N1—C8—C9—C100.3 (4)
N1—Zn1—N2—C130.7 (1)C8—C9—C10—C110.7 (4)
O2W—Zn1—N2—C1392.4 (1)C9—C10—C11—C120.3 (4)
O1—Zn1—N2—C1396.2 (1)C8—N1—C12—C110.9 (3)
O2—S1—O1—Zn148.4 (1)Zn1—N1—C12—C11177.7 (2)
O3—S1—O1—Zn1175.0 (1)C8—N1—C12—C13179.7 (2)
C1—S1—O1—Zn169.4 (1)Zn1—N1—C12—C131.7 (2)
O1W—Zn1—O1—S1117.1 (1)C10—C11—C12—N10.5 (4)
O5i—Zn1—O1—S1147.9 (1)C10—C11—C12—C13179.9 (2)
N2—Zn1—O1—S150.3 (1)C17—N2—C13—C140.3 (3)
N1—Zn1—O1—S126.6 (1)Zn1—N2—C13—C14179.3 (2)
O2—S1—C1—C216.9 (2)C17—N2—C13—C12179.5 (2)
O1—S1—C1—C2139.2 (2)Zn1—N2—C13—C120.1 (2)
O3—S1—C1—C2103.9 (2)N1—C12—C13—N21.1 (3)
O2—S1—C1—C6161.8 (1)C11—C12—C13—N2178.3 (2)
O1—S1—C1—C639.4 (2)N1—C12—C13—C14178.1 (2)
O3—S1—C1—C677.5 (2)C11—C12—C13—C142.5 (3)
C6—C1—C2—C33.7 (3)N2—C13—C14—C150.6 (3)
S1—C1—C2—C3175.0 (1)C12—C13—C14—C15178.6 (2)
C1—C2—C3—C41.6 (3)C13—C14—C15—C160.7 (4)
C1—C2—C3—C7177.6 (2)C14—C15—C16—C170.1 (5)
C2—C3—C4—O6177.9 (2)C13—N2—C17—C161.0 (4)
C7—C3—C4—O61.4 (3)Zn1—N2—C17—C16178.5 (2)
C2—C3—C4—C51.9 (3)C15—C16—C17—N20.9 (5)
Symmetry codes: (i) x+1/2, y+3/2, z+1/2; (ii) x1/2, y+3/2, z1/2.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O6—H6O···O50.85 (1)1.80 (2)2.572 (2)151 (2)
O1W—H1W1···O3iii0.85 (3)1.88 (3)2.722 (2)172 (3)
O1W—H2W1···O3iv0.84 (1)1.86 (1)2.702 (2)178 (3)
O2W—H1W2···O2iv0.84 (1)2.00 (1)2.820 (2)164 (2)
O2W—H2W2···O4i0.85 (1)1.90 (1)2.714 (2)159 (3)
Symmetry codes: (i) x+1/2, y+3/2, z+1/2; (iii) x+3/2, y+1/2, z+1/2; (iv) x, y+1, z.
 

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