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In the centrosymmetric title compound, [Zn2(C7H3NO4)2(C10H8N2)(H2O)6]·2H2O, each ZnII atom is six-coordinated in an octa­hedral geometry by one N atom of 4,4′-bipyridine (bpy), one N atom and one O atom of pyridine-2,4-dicarboxyl­ate (pydc) and three water mol­ecules. The crystal structure features O—H...O hydrogen bonds between carboxyl­ate groups and water mol­ecules, and π–π stacking inter­actions between the bpy and pydc mol­ecules.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536807001328/hy2032sup1.cif
Contains datablocks I, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536807001328/hy2032Isup2.hkl
Contains datablock I

CCDC reference: 636696

Key indicators

  • Single-crystal X-ray study
  • T = 292 K
  • Mean [sigma](C-C) = 0.005 Å
  • R factor = 0.036
  • wR factor = 0.061
  • Data-to-parameter ratio = 13.8

checkCIF/PLATON results

No syntax errors found



Alert level C PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C10 PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor .... 2.36
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 2 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 0 ALERT type 4 Improvement, methodology, query or suggestion 0 ALERT type 5 Informative message, check

Computing details top

Data collection: SMART (Bruker, 2001); cell refinement: SAINT (Bruker, 2001); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: SHELXTL (Bruker, 2001) and Mercury (Macrae et al., 2006); software used to prepare material for publication: SHELXTL.

µ-4,4'-Bipyridine-κ2N:N'-bis[triaqua(pyridine-2,4-dicarboxylato- κ2N,O2)zinc(II)] dihydrate top
Crystal data top
[Zn2(C7H3NO4)2(C10H8N2)(H2O)6]·2H2OF(000) = 780
Mr = 761.26Dx = 1.679 Mg m3
Monoclinic, P21/cMo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ybcCell parameters from 2663 reflections
a = 10.023 (2) Åθ = 2.1–26.1°
b = 13.941 (3) ŵ = 1.68 mm1
c = 11.239 (2) ÅT = 292 K
β = 106.478 (3)°Needle, colorless
V = 1505.9 (5) Å30.43 × 0.07 × 0.06 mm
Z = 2
Data collection top
Bruker SMART APEX CCD
diffractometer
2985 independent reflections
Radiation source: fine-focus sealed tube1979 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.069
φ and ω scansθmax = 26.1°, θmin = 2.1°
Absorption correction: multi-scan
(SADABS; Sheldrick, 1996)
h = 1211
Tmin = 0.860, Tmax = 0.899k = 1617
8056 measured reflectionsl = 613
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)] = 0.036Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.061H-atom parameters constrained
S = 0.83 w = 1/[σ2(Fo2)]
where P = (Fo2 + 2Fc2)/3
2985 reflections(Δ/σ)max = 0.001
216 parametersΔρmax = 0.33 e Å3
0 restraintsΔρmin = 0.53 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
Zn10.57152 (4)0.91603 (3)0.21486 (3)0.02243 (11)
O10.5776 (2)0.86948 (15)0.03684 (17)0.0254 (5)
O50.5137 (2)0.77228 (15)0.25046 (19)0.0265 (5)
N20.3530 (2)0.94228 (18)0.1478 (2)0.0239 (6)
O70.6063 (2)0.95211 (16)0.40266 (18)0.0300 (6)
C100.0733 (3)0.9875 (2)0.0330 (3)0.0230 (8)
O60.6009 (2)1.06096 (15)0.1887 (2)0.0330 (6)
N10.7846 (2)0.87347 (18)0.2489 (2)0.0222 (6)
C20.8071 (3)0.8276 (2)0.1523 (3)0.0210 (7)
O20.7079 (2)0.78200 (18)0.0542 (2)0.0429 (7)
C30.9321 (3)0.7842 (2)0.1574 (3)0.0256 (8)
H10.94240.74920.09010.031*
C110.1413 (3)0.9155 (3)0.0100 (3)0.0366 (9)
H50.09450.88100.08030.044*
C10.6868 (3)0.8255 (2)0.0348 (3)0.0255 (8)
C60.8902 (3)0.8810 (2)0.3525 (3)0.0315 (9)
H20.87520.91270.42040.038*
C51.0203 (3)0.8437 (2)0.3628 (3)0.0298 (9)
H31.09220.85220.43530.036*
C120.2775 (3)0.8940 (2)0.0498 (3)0.0334 (9)
H40.31910.84320.02030.040*
C80.2870 (3)1.0110 (3)0.1908 (3)0.0416 (10)
H70.33631.04460.26100.050*
C90.1501 (3)1.0348 (3)0.1373 (3)0.0462 (11)
H60.10921.08320.17190.055*
C41.0427 (3)0.7934 (2)0.2642 (3)0.0220 (7)
O41.2882 (2)0.78230 (17)0.34266 (19)0.0357 (6)
O31.1781 (2)0.67490 (18)0.2021 (2)0.0464 (7)
C71.1811 (3)0.7459 (3)0.2688 (3)0.0272 (8)
H130.43990.76700.26890.055 (13)*
H110.55721.08780.13000.034 (11)*
H120.57090.74860.30770.044 (12)*
H100.68311.09970.23160.086 (14)*
H90.59311.01970.42730.063 (12)*
H80.57920.91380.45860.087 (15)*
O80.4555 (2)0.63637 (16)0.0482 (3)0.0378 (6)
H2W0.39470.66040.02560.106 (18)*
H1W0.47480.66750.10250.051 (15)*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Zn10.0149 (2)0.0250 (2)0.0264 (2)0.00229 (18)0.00444 (14)0.00003 (18)
O10.0136 (12)0.0373 (15)0.0240 (13)0.0050 (10)0.0030 (9)0.0024 (10)
O50.0159 (13)0.0331 (15)0.0297 (13)0.0013 (10)0.0051 (11)0.0053 (11)
N20.0133 (14)0.0244 (17)0.0307 (16)0.0025 (12)0.0009 (12)0.0001 (12)
O70.0371 (15)0.0307 (15)0.0247 (13)0.0026 (11)0.0127 (11)0.0011 (11)
C100.0137 (18)0.025 (2)0.030 (2)0.0012 (15)0.0059 (15)0.0006 (15)
O60.0281 (14)0.0271 (15)0.0360 (14)0.0051 (11)0.0036 (11)0.0069 (12)
N10.0155 (15)0.0280 (17)0.0218 (16)0.0022 (12)0.0033 (12)0.0025 (12)
C20.0142 (17)0.023 (2)0.0254 (19)0.0001 (14)0.0053 (14)0.0022 (14)
O20.0228 (14)0.070 (2)0.0317 (15)0.0087 (12)0.0010 (11)0.0207 (13)
C30.0194 (19)0.031 (2)0.0252 (19)0.0025 (15)0.0043 (15)0.0055 (15)
C110.0206 (19)0.047 (2)0.036 (2)0.0072 (18)0.0017 (15)0.0159 (18)
C10.0184 (19)0.032 (2)0.024 (2)0.0014 (16)0.0022 (15)0.0020 (16)
C60.025 (2)0.045 (2)0.024 (2)0.0071 (17)0.0056 (15)0.0042 (16)
C50.020 (2)0.039 (2)0.024 (2)0.0035 (16)0.0045 (15)0.0032 (16)
C120.0208 (19)0.037 (2)0.040 (2)0.0077 (16)0.0050 (16)0.0112 (17)
C80.025 (2)0.046 (3)0.045 (2)0.0077 (18)0.0050 (17)0.0220 (19)
C90.024 (2)0.053 (3)0.053 (3)0.0164 (19)0.0028 (18)0.026 (2)
C40.0144 (17)0.027 (2)0.0230 (18)0.0006 (14)0.0027 (14)0.0026 (14)
O40.0149 (13)0.0520 (17)0.0373 (15)0.0025 (11)0.0024 (10)0.0055 (12)
O30.0268 (15)0.054 (2)0.0508 (17)0.0165 (13)0.0013 (12)0.0168 (13)
C70.021 (2)0.038 (2)0.022 (2)0.0072 (17)0.0050 (15)0.0086 (17)
O80.0523 (18)0.0329 (15)0.0288 (15)0.0042 (12)0.0126 (12)0.0008 (14)
Geometric parameters (Å, º) top
Zn1—O62.075 (2)C2—C31.378 (4)
Zn1—O72.101 (2)C2—C11.515 (4)
Zn1—O12.121 (2)O2—C11.237 (3)
Zn1—N22.136 (2)C3—C41.389 (4)
Zn1—N12.143 (2)C3—H10.9300
Zn1—O52.155 (2)C11—C121.373 (4)
O1—C11.261 (3)C11—H50.9300
O5—H130.83C6—C51.378 (4)
O5—H120.80C6—H20.9300
N2—C121.328 (4)C5—C41.384 (4)
N2—C81.330 (4)C5—H30.9300
O7—H91.00C12—H40.9300
O7—H80.92C8—C91.374 (4)
C10—C91.375 (4)C8—H70.9300
C10—C111.376 (4)C9—H60.9300
C10—C10i1.488 (5)C4—C71.524 (4)
O6—H110.78O4—C71.262 (3)
O6—H100.99O3—C71.238 (4)
N1—C21.334 (3)O8—H2W0.94
N1—C61.337 (3)O8—H1W0.73
O6—Zn1—O785.38 (9)N1—C2—C3122.6 (3)
O6—Zn1—O196.95 (8)N1—C2—C1116.3 (3)
O7—Zn1—O1168.62 (8)C3—C2—C1121.2 (3)
O6—Zn1—N287.45 (9)C2—C3—C4119.3 (3)
O7—Zn1—N2100.08 (9)C2—C3—H1120.3
O1—Zn1—N291.17 (9)C4—C3—H1120.3
O6—Zn1—N196.94 (9)C12—C11—C10120.6 (3)
O7—Zn1—N190.78 (9)C12—C11—H5119.7
O1—Zn1—N177.88 (8)C10—C11—H5119.7
N2—Zn1—N1168.60 (9)O2—C1—O1127.0 (3)
O6—Zn1—O5171.28 (9)O2—C1—C2116.0 (3)
O7—Zn1—O590.74 (8)O1—C1—C2117.0 (3)
O1—Zn1—O588.39 (8)N1—C6—C5122.7 (3)
N2—Zn1—O585.54 (9)N1—C6—H2118.7
N1—Zn1—O590.92 (9)C5—C6—H2118.7
C1—O1—Zn1115.08 (19)C6—C5—C4119.3 (3)
Zn1—O5—H13115.8C6—C5—H3120.4
Zn1—O5—H12111.3C4—C5—H3120.4
H13—O5—H12104.5N2—C12—C11123.3 (3)
C12—N2—C8116.2 (3)N2—C12—H4118.3
C12—N2—Zn1119.5 (2)C11—C12—H4118.3
C8—N2—Zn1124.1 (2)N2—C8—C9123.6 (3)
Zn1—O7—H9120.4N2—C8—H7118.2
Zn1—O7—H8123.3C9—C8—H7118.2
H9—O7—H8105.6C8—C9—C10120.3 (3)
C9—C10—C11115.9 (3)C8—C9—H6119.8
C9—C10—C10i123.2 (4)C10—C9—H6119.8
C11—C10—C10i120.9 (3)C5—C4—C3117.9 (3)
Zn1—O6—H11121.5C5—C4—C7123.1 (3)
Zn1—O6—H10126.5C3—C4—C7119.0 (3)
H11—O6—H10110.0O3—C7—O4126.1 (3)
C2—N1—C6118.1 (3)O3—C7—C4117.5 (3)
C2—N1—Zn1112.17 (19)O4—C7—C4116.4 (3)
C6—N1—Zn1129.5 (2)H2W—O8—H1W118.6
O6—Zn1—O1—C1106.9 (2)N1—C2—C3—C44.3 (5)
O7—Zn1—O1—C15.7 (6)C1—C2—C3—C4175.7 (3)
N2—Zn1—O1—C1165.5 (2)C9—C10—C11—C120.0 (5)
N1—Zn1—O1—C111.3 (2)C10i—C10—C11—C12178.7 (4)
O5—Zn1—O1—C180.0 (2)Zn1—O1—C1—O2170.8 (3)
O6—Zn1—N2—C12122.5 (2)Zn1—O1—C1—C210.8 (4)
O7—Zn1—N2—C12152.6 (2)N1—C2—C1—O2179.3 (3)
O1—Zn1—N2—C1225.6 (2)C3—C2—C1—O20.7 (5)
N1—Zn1—N2—C129.5 (6)N1—C2—C1—O12.1 (4)
O5—Zn1—N2—C1262.7 (2)C3—C2—C1—O1177.8 (3)
O6—Zn1—N2—C851.1 (3)C2—N1—C6—C50.2 (5)
O7—Zn1—N2—C833.7 (3)Zn1—N1—C6—C5175.1 (2)
O1—Zn1—N2—C8148.0 (3)N1—C6—C5—C42.3 (5)
N1—Zn1—N2—C8164.1 (4)C8—N2—C12—C113.6 (5)
O5—Zn1—N2—C8123.7 (3)Zn1—N2—C12—C11170.6 (3)
O6—Zn1—N1—C2105.3 (2)C10—C11—C12—N22.6 (6)
O7—Zn1—N1—C2169.3 (2)C12—N2—C8—C92.0 (5)
O1—Zn1—N1—C29.6 (2)Zn1—N2—C8—C9171.8 (3)
N2—Zn1—N1—C26.8 (6)N2—C8—C9—C100.5 (6)
O5—Zn1—N1—C278.5 (2)C11—C10—C9—C81.5 (5)
O6—Zn1—N1—C679.6 (3)C10i—C10—C9—C8177.2 (4)
O7—Zn1—N1—C65.9 (3)C6—C5—C4—C31.1 (5)
O1—Zn1—N1—C6175.2 (3)C6—C5—C4—C7177.3 (3)
N2—Zn1—N1—C6168.3 (4)C2—C3—C4—C52.0 (5)
O5—Zn1—N1—C696.6 (3)C2—C3—C4—C7179.5 (3)
C6—N1—C2—C33.1 (5)C5—C4—C7—O3152.3 (3)
Zn1—N1—C2—C3172.6 (2)C3—C4—C7—O326.0 (5)
C6—N1—C2—C1176.8 (3)C5—C4—C7—O426.5 (5)
Zn1—N1—C2—C17.4 (3)C3—C4—C7—O4155.1 (3)
Symmetry code: (i) x, y+2, z.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O5—H12···O2ii0.801.812.599 (3)169
O5—H13···O4iii0.831.942.744 (3)165
O6—H11···O1iv0.782.062.827 (3)168
O6—H10···O3v0.991.732.719 (3)175
O7—H8···O8ii0.921.942.808 (3)157
O7—H9···O8vi1.001.742.735 (3)171
O8—H1W···O50.732.172.889 (4)173
O8—H2W···O4vii0.941.752.689 (4)174
Symmetry codes: (ii) x, y+3/2, z+1/2; (iii) x1, y, z; (iv) x+1, y+2, z; (v) x+2, y+1/2, z+1/2; (vi) x+1, y+1/2, z+1/2; (vii) x1, y+3/2, z1/2.
 

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