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In the title complex, [Zn(C7H11NO2)2](C7H4NO3S)2, the ZnII ion lies on a crystallographic inversion centre and possesses an octahedral geometry with two neutral 2-pyridyl­ethanol (pyet) ligands and two coordinated water mol­ecules. Pyet acts as an N,O-bidentate ligand, giving rise to a six-membered chelate ring. H atoms of the water mol­ecules and the hydroxy group of pyet are involved in hydrogen bonding with amine-N, sulfonyl-O and carbonyl-O atoms of neighbouring saccharinate ions, creating a three-dimensional network.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536802010887/cm6009sup1.cif
Contains datablocks I, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536802010887/cm6009Isup2.hkl
Contains datablock I

CCDC reference: 189877

Key indicators

  • Single-crystal X-ray study
  • T = 133 K
  • Mean [sigma](C-C) = 0.002 Å
  • R factor = 0.024
  • wR factor = 0.069
  • Data-to-parameter ratio = 19.7

checkCIF results

No syntax errors found

ADDSYM reports no extra symmetry








Computing details top

Data collection: SMART (Bruker, 1998); cell refinement: SAINT (Bruker, 1998); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: XP (Siemens, 1994); software used to prepare material for publication: SHELXL97.

trans-Diaquabis[2-(2-pyridyl)ethanol-κ2N,O]zinc(II) disaccharinate top
Crystal data top
[Zn(C7H11NO2)2](C7H4NO3S)2F(000) = 736
Mr = 712.05Dx = 1.623 Mg m3
Monoclinic, P21/nMo Kα radiation, λ = 0.71073 Å
a = 8.8270 (6) ÅCell parameters from 6687 reflections
b = 8.7748 (6) Åθ = 2.4–30.5°
c = 19.1473 (10) ŵ = 1.05 mm1
β = 100.833 (3)°T = 133 K
V = 1456.63 (16) Å3Prism, colourless
Z = 20.50 × 0.40 × 0.35 mm
Data collection top
Bruker SMART 1000CCD
diffractometer
4267 independent reflections
Radiation source: fine-focus sealed tube3997 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.023
Detector resolution: 8.192 pixels mm-1θmax = 30.0°, θmin = 2.2°
ω and φ scansh = 1212
Absorption correction: multi-scan
(SADABS; Bruker, 1998)
k = 1212
Tmin = 0.583, Tmax = 0.692l = 2626
28712 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)] = 0.024Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.069H atoms treated by a mixture of independent and constrained refinement
S = 1.04 w = 1/[σ2(Fo2) + (0.0439P)2 + 0.4412P]
where P = (Fo2 + 2Fc2)/3
4267 reflections(Δ/σ)max = 0.001
217 parametersΔρmax = 0.48 e Å3
0 restraintsΔρmin = 0.29 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
C110.34348 (13)0.00586 (12)0.31505 (6)0.0183 (2)
H110.26490.03460.27910.022*
C120.36602 (14)0.16249 (13)0.32376 (6)0.0212 (2)
H120.30110.23040.29310.025*
C130.48155 (14)0.22178 (13)0.37644 (7)0.0224 (2)
H130.49400.32900.38110.027*
C140.57929 (13)0.12521 (13)0.42247 (6)0.0204 (2)
H140.65880.16510.45820.025*
C150.55653 (12)0.03076 (12)0.41431 (6)0.01605 (19)
C160.44128 (12)0.08798 (12)0.36140 (5)0.01508 (18)
C210.64332 (12)0.15702 (12)0.45727 (5)0.01621 (19)
O210.74972 (9)0.13168 (10)0.50833 (4)0.02115 (16)
N10.59298 (11)0.29720 (10)0.43442 (5)0.01810 (18)
S10.45256 (3)0.28843 (3)0.367118 (13)0.01531 (6)
O10.49442 (11)0.35141 (10)0.30374 (4)0.02411 (17)
O20.31301 (10)0.35246 (10)0.38457 (5)0.02345 (17)
Zn10.50000.00000.00000.01274 (6)
O40.74133 (9)0.05092 (9)0.01568 (4)0.01741 (15)
H410.770 (2)0.080 (2)0.0212 (10)0.034 (4)*
H420.795 (2)0.026 (2)0.0283 (10)0.033 (5)*
N20.52929 (10)0.15812 (10)0.08444 (4)0.01406 (16)
C310.48669 (12)0.30354 (12)0.06918 (6)0.01687 (19)
H310.44570.32940.02120.020*
C320.49984 (13)0.41704 (13)0.12018 (6)0.0213 (2)
H320.46790.51830.10750.026*
C330.56068 (14)0.37954 (14)0.19011 (6)0.0228 (2)
H330.57310.45520.22620.027*
C340.60302 (13)0.22987 (13)0.20644 (6)0.0197 (2)
H340.64500.20210.25410.024*
C350.58406 (12)0.12024 (12)0.15302 (5)0.01534 (18)
C360.61561 (13)0.04526 (13)0.17048 (6)0.01827 (19)
H36A0.64850.05630.22260.022*
H36B0.70170.08000.14790.022*
C370.47581 (13)0.14697 (13)0.14553 (5)0.0189 (2)
H37A0.48780.24420.17220.023*
H37B0.38110.09590.15430.023*
O30.46346 (10)0.17624 (9)0.07100 (4)0.01736 (15)
H30.385 (2)0.230 (2)0.0552 (10)0.039 (5)*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
C110.0159 (5)0.0212 (5)0.0172 (5)0.0021 (4)0.0019 (4)0.0023 (3)
C120.0207 (5)0.0204 (5)0.0226 (5)0.0049 (4)0.0044 (4)0.0054 (4)
C130.0236 (5)0.0153 (5)0.0285 (6)0.0009 (4)0.0056 (4)0.0008 (4)
C140.0190 (5)0.0178 (5)0.0237 (5)0.0005 (4)0.0021 (4)0.0016 (4)
C150.0141 (4)0.0167 (4)0.0174 (5)0.0019 (4)0.0030 (4)0.0005 (4)
C160.0142 (4)0.0155 (4)0.0159 (4)0.0013 (3)0.0035 (3)0.0010 (3)
C210.0142 (4)0.0187 (5)0.0157 (4)0.0037 (4)0.0028 (3)0.0001 (4)
O210.0178 (4)0.0244 (4)0.0191 (4)0.0042 (3)0.0021 (3)0.0014 (3)
N10.0174 (4)0.0168 (4)0.0186 (4)0.0035 (3)0.0003 (3)0.0018 (3)
S10.01516 (12)0.01458 (12)0.01589 (12)0.00073 (8)0.00212 (9)0.00030 (8)
O10.0291 (4)0.0235 (4)0.0199 (4)0.0035 (3)0.0048 (3)0.0051 (3)
O20.0189 (4)0.0238 (4)0.0275 (4)0.0038 (3)0.0037 (3)0.0053 (3)
Zn10.01377 (9)0.01217 (9)0.01185 (9)0.00024 (5)0.00127 (6)0.00088 (5)
O40.0151 (3)0.0166 (4)0.0200 (4)0.0010 (3)0.0020 (3)0.0029 (3)
N20.0127 (4)0.0150 (4)0.0142 (4)0.0005 (3)0.0017 (3)0.0015 (3)
C310.0154 (4)0.0161 (4)0.0187 (5)0.0004 (3)0.0020 (4)0.0016 (4)
C320.0212 (5)0.0169 (5)0.0253 (5)0.0021 (4)0.0026 (4)0.0051 (4)
C330.0221 (5)0.0222 (5)0.0232 (5)0.0007 (4)0.0017 (4)0.0097 (4)
C340.0184 (5)0.0244 (5)0.0153 (5)0.0004 (4)0.0009 (4)0.0049 (4)
C350.0125 (4)0.0181 (4)0.0149 (4)0.0007 (3)0.0014 (3)0.0018 (3)
C360.0197 (5)0.0187 (5)0.0147 (4)0.0012 (4)0.0012 (4)0.0001 (4)
C370.0244 (5)0.0182 (5)0.0143 (4)0.0034 (4)0.0037 (4)0.0009 (4)
O30.0200 (4)0.0173 (3)0.0139 (3)0.0044 (3)0.0011 (3)0.0002 (3)
Geometric parameters (Å, º) top
C11—C161.3867 (14)C33—C341.3851 (17)
C11—C121.3943 (15)C34—C351.3911 (14)
C12—C131.3934 (17)C35—C361.5044 (15)
C13—C141.3976 (16)C36—C371.5251 (15)
C14—C151.3878 (15)C37—O31.4338 (12)
C15—C161.3878 (14)C11—H110.9500
C15—C211.5014 (14)C12—H120.9500
C16—S11.7639 (11)C13—H130.9500
C21—O211.2418 (13)C14—H140.9500
C21—N11.3524 (14)O4—H410.835 (19)
N1—S11.6133 (9)O4—H420.83 (2)
S1—O11.4434 (8)C31—H310.9500
S1—O21.4490 (9)C32—H320.9500
Zn1—N22.1093 (9)C33—H330.9500
Zn1—O32.1233 (8)C34—H340.9500
Zn1—O42.1417 (8)C36—H36A0.9900
N2—C311.3468 (13)C36—H36B0.9900
N2—C351.3527 (13)C37—H37A0.9900
C31—C321.3843 (15)C37—H37B0.9900
C32—C331.3854 (17)O3—H30.84 (2)
C16—C11—C12116.81 (10)C34—C33—C32118.85 (10)
C13—C12—C11121.55 (10)C33—C34—C35119.97 (10)
C12—C13—C14120.75 (11)N2—C35—C34121.03 (10)
C15—C14—C13117.89 (10)N2—C35—C36118.05 (9)
C16—C15—C14120.65 (10)C34—C35—C36120.83 (9)
C16—C15—C21111.20 (9)C35—C36—C37112.97 (9)
C14—C15—C21128.16 (10)O3—C37—C36108.80 (9)
C11—C16—C15122.35 (10)C37—O3—Zn1120.96 (6)
C11—C16—S1130.76 (8)C16—C11—H11121.6
C15—C16—S1106.88 (7)C12—C11—H11121.6
O21—C21—N1124.85 (10)C13—C12—H12119.2
O21—C21—C15122.13 (10)C11—C12—H12119.2
N1—C21—C15113.02 (9)C12—C13—H13119.6
C21—N1—S1111.80 (7)C14—C13—H13119.6
O1—S1—O2114.11 (5)C15—C14—H14121.1
O1—S1—N1111.95 (5)C13—C14—H14121.1
O2—S1—N1110.86 (5)Zn1—O4—H41113.6 (12)
O1—S1—C16110.49 (5)Zn1—O4—H42111.8 (13)
O2—S1—C16111.13 (5)H41—O4—H42103.8 (18)
N1—S1—C1697.07 (5)N2—C31—H31118.5
N2i—Zn1—N2180.00 (3)C32—C31—H31118.5
N2i—Zn1—O390.01 (3)C31—C32—H32120.8
N2—Zn1—O389.99 (3)C33—C32—H32120.8
N2i—Zn1—O3i89.99 (3)C34—C33—H33120.6
N2—Zn1—O3i90.01 (3)C32—C33—H33120.6
O3—Zn1—O3i180.00 (4)C33—C34—H34120.0
N2i—Zn1—O486.89 (3)C35—C34—H34120.0
N2—Zn1—O493.11 (3)C35—C36—H36A109.0
O3—Zn1—O491.44 (3)C37—C36—H36A109.0
O3i—Zn1—O488.56 (3)C35—C36—H36B109.0
N2i—Zn1—O4i93.11 (3)C37—C36—H36B109.0
N2—Zn1—O4i86.89 (3)H36A—C36—H36B107.8
O3—Zn1—O4i88.56 (3)O3—C37—H37A109.9
O3i—Zn1—O4i91.44 (3)C36—C37—H37A109.9
O4—Zn1—O4i180.0O3—C37—H37B109.9
C31—N2—C35118.54 (9)C36—C37—H37B109.9
C31—N2—Zn1117.90 (7)H37A—C37—H37B108.3
C35—N2—Zn1123.53 (7)C37—O3—H3111.1 (13)
N2—C31—C32123.06 (10)Zn1—O3—H3112.8 (13)
C31—C32—C33118.48 (10)
C16—C11—C12—C130.14 (18)O3i—Zn1—N2—C3130.78 (8)
C11—C12—C13—C140.08 (19)O4—Zn1—N2—C31119.34 (8)
C12—C13—C14—C150.53 (18)O4i—Zn1—N2—C3160.66 (8)
C13—C14—C15—C160.77 (17)O3—Zn1—N2—C3528.76 (8)
C13—C14—C15—C21178.92 (11)O3i—Zn1—N2—C35151.24 (8)
C12—C11—C16—C150.10 (17)O4—Zn1—N2—C3562.68 (8)
C12—C11—C16—S1178.91 (9)O4i—Zn1—N2—C35117.32 (8)
C14—C15—C16—C110.57 (17)C35—N2—C31—C321.63 (16)
C21—C15—C16—C11179.16 (10)Zn1—N2—C31—C32179.71 (8)
C14—C15—C16—S1178.65 (9)N2—C31—C32—C330.48 (17)
C21—C15—C16—S11.62 (11)C31—C32—C33—C341.25 (17)
C16—C15—C21—O21178.64 (10)C32—C33—C34—C350.03 (17)
C14—C15—C21—O211.07 (18)C31—N2—C35—C342.95 (15)
C16—C15—C21—N11.25 (13)Zn1—N2—C35—C34179.09 (8)
C14—C15—C21—N1179.04 (11)C31—N2—C35—C36173.72 (9)
O21—C21—N1—S1179.72 (9)Zn1—N2—C35—C364.25 (13)
C15—C21—N1—S10.17 (12)C33—C34—C35—N22.19 (17)
C21—N1—S1—O1114.78 (8)C33—C34—C35—C36174.38 (10)
C21—N1—S1—O2116.55 (8)N2—C35—C36—C3755.15 (13)
C21—N1—S1—C160.70 (9)C34—C35—C36—C37121.52 (11)
C11—C16—S1—O163.88 (12)C35—C36—C37—O380.07 (11)
C15—C16—S1—O1115.25 (8)C36—C37—O3—Zn142.05 (11)
C11—C16—S1—O263.84 (12)N2i—Zn1—O3—C37176.71 (8)
C15—C16—S1—O2117.03 (8)N2—Zn1—O3—C373.29 (8)
C11—C16—S1—N1179.48 (11)O4—Zn1—O3—C3789.82 (8)
C15—C16—S1—N11.39 (8)O4i—Zn1—O3—C3790.18 (8)
O3—Zn1—N2—C31149.22 (8)
Symmetry code: (i) x+1, y, z.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O4—H41···O2ii0.835 (19)2.002 (19)2.8317 (12)173 (2)
O4—H42···N1iii0.83 (2)1.90 (2)2.7355 (12)174 (2)
O3—H3···O21iv0.84 (2)1.82 (2)2.6437 (11)165 (2)
Symmetry codes: (ii) x+1/2, y1/2, z1/2; (iii) x+3/2, y+1/2, z+1/2; (iv) x1/2, y1/2, z1/2.
 

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