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In the title compound, [Zn(C11H10N3O2)2]·3H2O, the ZnII atom is coordinated by four N and two O atoms in a distorted octa­hedral geometry. One water molecule is disordered equally over two positions.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536807054608/sg2196sup1.cif
Contains datablocks I, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536807054608/sg2196Isup2.hkl
Contains datablock I

CCDC reference: 665043

Key indicators

  • Single-crystal X-ray study
  • T = 298 K
  • Mean [sigma](C-C) = 0.006 Å
  • Disorder in solvent or counterion
  • R factor = 0.042
  • wR factor = 0.125
  • Data-to-parameter ratio = 12.7

checkCIF/PLATON results

No syntax errors found



Alert level B PLAT417_ALERT_2_B Short Inter D-H..H-D H6B .. H7D .. 2.07 Ang. PLAT417_ALERT_2_B Short Inter D-H..H-D H6B .. H7E .. 1.97 Ang.
Alert level C PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low ....... 0.98 PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ? PLAT062_ALERT_4_C Rescale T(min) & T(max) by ..................... 0.98 PLAT125_ALERT_4_C No _symmetry_space_group_name_Hall Given ....... ? PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for O1 PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for O3 PLAT302_ALERT_4_C Anion/Solvent Disorder ......................... 25.00 Perc. PLAT369_ALERT_2_C Long C(sp2)-C(sp2) Bond C1 - C2 ... 1.53 Ang. PLAT369_ALERT_2_C Long C(sp2)-C(sp2) Bond C12 - C13 ... 1.53 Ang. PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 1 N4 -ZN1 -N1 -C6 18.00 0.00 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 6 N4 -ZN1 -N1 -C2 -5.00 2.00 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 25 N1 -ZN1 -N4 -C17 -84.00 2.00 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 30 N1 -ZN1 -N4 -C13 88.00 2.00 1.555 1.555 1.555 1.555
0 ALERT level A = In general: serious problem 2 ALERT level B = Potentially serious problem 13 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 6 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 7 ALERT type 4 Improvement, methodology, query or suggestion 0 ALERT type 5 Informative message, check

Comment top

In recent years, there has been an increasing interest in the coordination chemistry due to the increased recognition of it's role in catalysis enzymatic reactions, magnetism and molecular architectures (Costamagna et al., 1992; Bhatia et al., 1981). We report here the crystal structure of a new zinc(II) complex with the ligand 6- (3,5-dimethyl-1H-pyrazol-1-yl) picolinic acid(DPPA).(I) (Fig.1).

The title compound, (I), consists of a zinc(II) complex cation and three uncoordinated water molecules. In the cation(Fig. 1), the Co atom is six-coordinated by four N atoms and two O atoms from two DPPA ligands. The Zn(II) atom is a slightly distorted octahedral environment. The Zn—O bond length is 2.109 (3) and 2.122 (3) Å,The Zn—N distances range from 2.077 (3) to 2.219 (3) Å, i.e. normal values. The C1—C2 bond length is 1.528 (5) Å, being in the normal C—C ranges in cobaltcarboxylate complexes.The angles around Zn(II) atom are from 73.01 (10) to 177.31 (10)°. The DPPA molecule acts as a bidentate ligand.

Related literature top

For related literature, see: Bhatia et al. (1981); Costamagna et al. (1992).

Experimental top

6-(3,5-dimethyl-1H-pyrazol-1-yl)picolinic acid, and ZnCl2. 6H2O were available commercially and were used without further purification. Equimolar 6-(3,5-dimethyl-1H-pyrazol-1-yl)picolinic acid (1 mmol, 217 mg) was dissolved in anhydrous alcohol (15 ml). The mixture was stirred to give a clear solution, To this solution was added ZnCl2.6H2O (0.5 mmol, 119 mg) in anhydrous alcohol (10 ml). After keeping the resulting solution in air to evaporate about half of the solvents, dark red prisms of the title compound were formed. The crystals were isolated, washed with alcohol three times and dried in a vacuum desiccator using silica gel (Yield 75%). Elemental analysis: found: C, 47.78; H, 4.85; N, 15.13; O, 20.39; calc. for C22H26ZnN6O7: C, 47.88; H, 4.75; N, 15.23; O, 20.29

Refinement top

All the H atoms were placed in geometrically idealized positions and constrained to ride on their parent atoms with N—H and C—H distances of 0.90 Å and 0.96 Å, respectively. They were treated as riding atoms, with Uiso(H) = 1.2Ueq(C), Uiso(H) = 1.2Ueq(N) and Uiso(H) = 1.5Ueq(O).

Computing details top

Data collection: SMART (Siemens, 1996); cell refinement: SMART (Siemens, 1996); data reduction: SAINT (Siemens, 1996); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997a); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997a); molecular graphics: SHELXTL (Sheldrick, 1997b); software used to prepare material for publication: SHELXTL (Sheldrick, 1997b).

Figures top
[Figure 1] Fig. 1. The structure of the title compound (I) showing 50% probability displacement ellipsoids and the atom-numbering scheme.
[Figure 2] Fig. 2. Crystal packing of (I) showing the hydrogen bonded interactions as dashed lines.
Bis[6-(3,5-dimethyl-1H-pyrazol-1-yl-κN2)picolinato-κ2N,O]zinc(II) trihydrate top
Crystal data top
[Zn(C11H10N3O2)2]·3H2OZ = 2
Mr = 551.86F(000) = 572
Triclinic, P1Dx = 1.490 Mg m3
a = 9.8071 (9) ÅMo Kα radiation, λ = 0.71073 Å
b = 10.8388 (12) ÅCell parameters from 3006 reflections
c = 12.6766 (16) Åθ = 2.2–25.9°
α = 71.334 (2)°µ = 1.05 mm1
β = 74.505 (2)°T = 298 K
γ = 84.772 (3)°Block, colorless
V = 1230.2 (2) Å30.50 × 0.48 × 0.34 mm
Data collection top
Bruker SMART CCD area-detector
diffractometer
4251 independent reflections
Radiation source: fine-focus sealed tube3192 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.021
phi and ω scansθmax = 25.0°, θmin = 1.8°
Absorption correction: multi-scan
(SADABS; Sheldrick, 1996)
h = 1111
Tmin = 0.621, Tmax = 0.716k = 1212
6315 measured reflectionsl = 1512
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)] = 0.042Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.125H-atom parameters constrained
S = 1.04 w = 1/[σ2(Fo2) + (0.0638P)2 + 0.5328P]
where P = (Fo2 + 2Fc2)/3
4251 reflections(Δ/σ)max = 0.001
334 parametersΔρmax = 0.50 e Å3
0 restraintsΔρmin = 0.38 e Å3
Crystal data top
[Zn(C11H10N3O2)2]·3H2Oγ = 84.772 (3)°
Mr = 551.86V = 1230.2 (2) Å3
Triclinic, P1Z = 2
a = 9.8071 (9) ÅMo Kα radiation
b = 10.8388 (12) ŵ = 1.05 mm1
c = 12.6766 (16) ÅT = 298 K
α = 71.334 (2)°0.50 × 0.48 × 0.34 mm
β = 74.505 (2)°
Data collection top
Bruker SMART CCD area-detector
diffractometer
4251 independent reflections
Absorption correction: multi-scan
(SADABS; Sheldrick, 1996)
3192 reflections with I > 2σ(I)
Tmin = 0.621, Tmax = 0.716Rint = 0.021
6315 measured reflections
Refinement top
R[F2 > 2σ(F2)] = 0.0420 restraints
wR(F2) = 0.125H-atom parameters constrained
S = 1.04Δρmax = 0.50 e Å3
4251 reflectionsΔρmin = 0.38 e Å3
334 parameters
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*/UeqOcc. (<1)
Zn10.78562 (4)0.71982 (4)0.72699 (4)0.04776 (17)
N10.8809 (3)0.8979 (2)0.6879 (2)0.0383 (6)
N21.0937 (3)0.8039 (3)0.6297 (2)0.0415 (6)
N31.0155 (3)0.6935 (3)0.6573 (2)0.0432 (7)
N40.6810 (3)0.5449 (2)0.7692 (2)0.0382 (6)
N50.7234 (3)0.4926 (3)0.9470 (2)0.0445 (7)
N60.7831 (3)0.6137 (3)0.9073 (3)0.0500 (7)
O10.6140 (3)0.8407 (3)0.7764 (3)0.0775 (9)
O20.5565 (3)1.0410 (3)0.7860 (3)0.0882 (10)
O30.7335 (3)0.7301 (3)0.5734 (2)0.0631 (7)
O40.6151 (3)0.6316 (3)0.4964 (2)0.0604 (7)
O50.6801 (4)0.8398 (4)0.2929 (3)0.1290 (17)
H5A0.65570.77710.35480.155*
H5B0.60600.87300.27200.155*
O60.0977 (5)0.0193 (5)0.8593 (4)0.1492 (18)
H6A0.17010.06220.81370.179*
H6B0.11870.02450.92160.179*
O70.8467 (7)0.1337 (7)0.9299 (5)0.095 (2)0.50
H7D0.77480.08550.94980.113*0.50
H7E0.92020.09060.90940.113*0.50
O80.6242 (9)0.0134 (8)0.9945 (6)0.131 (3)0.50
H8A0.58920.01900.93860.157*0.50
H8B0.55820.00351.05610.157*0.50
C10.6401 (4)0.9559 (4)0.7605 (4)0.0607 (10)
C20.7947 (4)0.9962 (3)0.7060 (3)0.0471 (8)
C30.8450 (5)1.1204 (4)0.6748 (4)0.0624 (11)
H30.78461.18830.68760.075*
C40.9862 (5)1.1418 (4)0.6245 (4)0.0698 (12)
H41.02221.22540.60140.084*
C51.0746 (4)1.0412 (3)0.6078 (3)0.0586 (10)
H51.17091.05490.57450.070*
C61.0172 (3)0.9183 (3)0.6419 (3)0.0401 (7)
C71.3505 (4)0.8774 (4)0.5519 (4)0.0664 (11)
H7A1.44030.83620.53190.100*
H7B1.34750.90970.61470.100*
H7C1.33780.94840.48670.100*
C81.2346 (4)0.7804 (4)0.5869 (3)0.0479 (8)
C91.2439 (4)0.6538 (4)0.5886 (3)0.0542 (9)
H91.32600.60910.56500.065*
C101.1074 (4)0.6037 (3)0.6322 (3)0.0466 (8)
C111.0586 (5)0.4695 (4)0.6528 (4)0.0672 (11)
H11A1.02130.42900.73380.101*
H11B1.13700.41900.62430.101*
H11C0.98620.47420.61350.101*
C120.6603 (3)0.6400 (4)0.5754 (3)0.0475 (8)
C130.6244 (3)0.5298 (3)0.6900 (3)0.0409 (8)
C140.5401 (4)0.4242 (3)0.7133 (3)0.0506 (9)
H140.50270.41280.65700.061*
C150.5132 (4)0.3362 (3)0.8224 (4)0.0581 (10)
H150.45570.26490.84030.070*
C160.5703 (4)0.3526 (3)0.9051 (4)0.0562 (10)
H160.55160.29430.97920.067*
C170.6566 (3)0.4596 (3)0.8736 (3)0.0410 (8)
C180.6907 (5)0.2913 (5)1.1241 (4)0.0839 (15)
H18A0.58920.28881.14550.126*
H18B0.72520.26451.19220.126*
H18C0.72680.23341.07930.126*
C190.7389 (4)0.4274 (4)1.0543 (3)0.0550 (9)
C200.8090 (5)0.5092 (4)1.0815 (4)0.0683 (11)
H200.83590.49211.14990.082*
C210.8344 (4)0.6234 (4)0.9900 (3)0.0586 (10)
C220.9040 (6)0.7455 (5)0.9796 (4)0.0874 (15)
H22A0.95570.78390.90120.131*
H22B0.96780.72511.02860.131*
H22C0.83310.80571.00220.131*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Zn10.0398 (3)0.0390 (2)0.0616 (3)0.01119 (17)0.00741 (19)0.01302 (19)
N10.0382 (15)0.0338 (14)0.0419 (15)0.0030 (11)0.0058 (12)0.0131 (12)
N20.0337 (15)0.0418 (15)0.0484 (17)0.0082 (12)0.0060 (12)0.0147 (13)
N30.0382 (15)0.0382 (15)0.0549 (17)0.0030 (12)0.0093 (13)0.0181 (13)
N40.0299 (14)0.0380 (14)0.0459 (16)0.0034 (11)0.0060 (12)0.0139 (13)
N50.0404 (16)0.0452 (16)0.0454 (17)0.0098 (13)0.0081 (13)0.0104 (13)
N60.0505 (18)0.0460 (17)0.0533 (18)0.0136 (14)0.0101 (14)0.0139 (14)
O10.0384 (15)0.0589 (18)0.116 (3)0.0053 (13)0.0062 (15)0.0210 (17)
O20.072 (2)0.077 (2)0.099 (2)0.0321 (17)0.0020 (18)0.0289 (18)
O30.0582 (16)0.0646 (17)0.0608 (17)0.0278 (13)0.0192 (13)0.0005 (13)
O40.0574 (16)0.0719 (18)0.0553 (16)0.0067 (13)0.0205 (13)0.0173 (14)
O50.080 (2)0.153 (4)0.115 (3)0.041 (2)0.044 (2)0.038 (3)
O60.129 (4)0.166 (5)0.126 (4)0.039 (3)0.019 (3)0.010 (3)
O70.091 (5)0.140 (6)0.073 (4)0.026 (4)0.025 (4)0.064 (4)
O80.148 (7)0.145 (7)0.065 (5)0.030 (6)0.015 (5)0.028 (5)
C10.053 (2)0.054 (2)0.063 (3)0.0125 (19)0.0038 (19)0.014 (2)
C20.054 (2)0.0384 (19)0.047 (2)0.0061 (16)0.0117 (17)0.0136 (16)
C30.083 (3)0.038 (2)0.070 (3)0.006 (2)0.020 (2)0.0228 (19)
C40.086 (3)0.041 (2)0.083 (3)0.020 (2)0.014 (3)0.021 (2)
C50.053 (2)0.050 (2)0.073 (3)0.0167 (18)0.006 (2)0.022 (2)
C60.0387 (18)0.0407 (18)0.0419 (19)0.0071 (14)0.0069 (15)0.0147 (15)
C70.036 (2)0.080 (3)0.070 (3)0.0162 (19)0.0033 (18)0.010 (2)
C80.0353 (19)0.065 (2)0.040 (2)0.0056 (16)0.0071 (15)0.0127 (17)
C90.041 (2)0.066 (3)0.054 (2)0.0098 (18)0.0102 (17)0.0214 (19)
C100.046 (2)0.047 (2)0.051 (2)0.0061 (16)0.0133 (16)0.0218 (17)
C110.067 (3)0.050 (2)0.091 (3)0.0059 (19)0.021 (2)0.032 (2)
C120.0327 (18)0.057 (2)0.053 (2)0.0024 (16)0.0107 (16)0.0168 (17)
C130.0324 (17)0.0436 (18)0.051 (2)0.0008 (14)0.0089 (15)0.0212 (16)
C140.048 (2)0.045 (2)0.069 (3)0.0004 (16)0.0194 (18)0.0272 (19)
C150.059 (2)0.0376 (19)0.080 (3)0.0138 (17)0.023 (2)0.0139 (19)
C160.058 (2)0.0375 (19)0.067 (3)0.0127 (17)0.0168 (19)0.0049 (18)
C170.0358 (18)0.0367 (17)0.048 (2)0.0010 (14)0.0079 (15)0.0117 (15)
C180.096 (4)0.083 (3)0.060 (3)0.036 (3)0.026 (3)0.011 (2)
C190.051 (2)0.061 (2)0.047 (2)0.0128 (18)0.0057 (17)0.0093 (18)
C200.072 (3)0.086 (3)0.049 (2)0.018 (2)0.019 (2)0.015 (2)
C210.055 (2)0.068 (3)0.058 (2)0.0155 (19)0.0137 (19)0.023 (2)
C220.105 (4)0.082 (3)0.088 (3)0.035 (3)0.036 (3)0.025 (3)
Geometric parameters (Å, º) top
Zn1—N12.077 (3)C4—C51.364 (6)
Zn1—N42.084 (3)C4—H40.9300
Zn1—O32.109 (3)C5—C61.385 (4)
Zn1—O12.122 (3)C5—H50.9300
Zn1—N62.200 (3)C7—C81.498 (5)
Zn1—N32.219 (3)C7—H7A0.9600
N1—C61.315 (4)C7—H7B0.9600
N1—C21.339 (4)C7—H7C0.9600
N2—C81.376 (4)C8—C91.361 (5)
N2—N31.377 (3)C9—C101.392 (5)
N2—C61.420 (4)C9—H90.9300
N3—C101.322 (4)C10—C111.493 (5)
N4—C171.323 (4)C11—H11A0.9600
N4—C131.328 (4)C11—H11B0.9600
N5—C191.359 (5)C11—H11C0.9600
N5—N61.371 (4)C12—C131.534 (5)
N5—C171.416 (4)C13—C141.380 (5)
N6—C211.313 (5)C14—C151.378 (5)
O1—C11.239 (5)C14—H140.9300
O2—C11.240 (5)C15—C161.377 (5)
O3—C121.253 (4)C15—H150.9300
O4—C121.230 (4)C16—C171.387 (5)
O5—H5A0.8500C16—H160.9300
O5—H5B0.8500C18—C191.500 (5)
O6—H6A0.8500C18—H18A0.9600
O6—H6B0.8499C18—H18B0.9600
O7—H7D0.8499C18—H18C0.9600
O7—H7E0.8499C19—C201.346 (6)
O8—H8A0.8500C20—C211.387 (6)
O8—H8B0.8500C20—H200.9300
C1—C21.528 (5)C21—C221.496 (5)
C2—C31.374 (5)C22—H22A0.9600
C3—C41.367 (6)C22—H22B0.9600
C3—H30.9300C22—H22C0.9600
N1—Zn1—N4177.31 (10)H7A—C7—H7B109.5
N1—Zn1—O3103.44 (10)C8—C7—H7C109.5
N4—Zn1—O376.71 (10)H7A—C7—H7C109.5
N1—Zn1—O176.63 (10)H7B—C7—H7C109.5
N4—Zn1—O1100.68 (11)C9—C8—N2106.2 (3)
O3—Zn1—O193.81 (12)C9—C8—C7129.0 (4)
N1—Zn1—N6106.66 (10)N2—C8—C7124.7 (3)
N4—Zn1—N673.18 (10)C8—C9—C10107.1 (3)
O3—Zn1—N6149.89 (10)C8—C9—H9126.5
O1—Zn1—N692.03 (12)C10—C9—H9126.5
N1—Zn1—N373.01 (10)N3—C10—C9110.7 (3)
N4—Zn1—N3109.68 (10)N3—C10—C11120.3 (3)
O3—Zn1—N394.08 (10)C9—C10—C11129.0 (3)
O1—Zn1—N3149.62 (11)C10—C11—H11A109.5
N6—Zn1—N395.67 (11)C10—C11—H11B109.5
C6—N1—C2120.2 (3)H11A—C11—H11B109.5
C6—N1—Zn1123.3 (2)C10—C11—H11C109.5
C2—N1—Zn1116.4 (2)H11A—C11—H11C109.5
C8—N2—N3110.3 (3)H11B—C11—H11C109.5
C8—N2—C6132.7 (3)O4—C12—O3127.0 (3)
N3—N2—C6116.8 (2)O4—C12—C13117.7 (3)
C10—N3—N2105.8 (3)O3—C12—C13115.3 (3)
C10—N3—Zn1140.6 (2)N4—C13—C14121.2 (3)
N2—N3—Zn1113.60 (18)N4—C13—C12113.6 (3)
C17—N4—C13120.8 (3)C14—C13—C12125.2 (3)
C17—N4—Zn1122.4 (2)C15—C14—C13118.1 (3)
C13—N4—Zn1116.4 (2)C15—C14—H14120.9
C19—N5—N6110.9 (3)C13—C14—H14120.9
C19—N5—C17132.4 (3)C16—C15—C14120.8 (3)
N6—N5—C17116.7 (3)C16—C15—H15119.6
C21—N6—N5105.8 (3)C14—C15—H15119.6
C21—N6—Zn1139.6 (3)C15—C16—C17117.4 (3)
N5—N6—Zn1114.1 (2)C15—C16—H16121.3
C1—O1—Zn1117.6 (2)C17—C16—H16121.3
C12—O3—Zn1117.6 (2)N4—C17—C16121.8 (3)
H5A—O5—H5B108.5N4—C17—N5112.9 (3)
H6A—O6—H6B108.5C16—C17—N5125.3 (3)
H7D—O7—H7E108.6C19—C18—H18A109.5
H8A—O8—H8B108.7C19—C18—H18B109.5
O1—C1—O2127.8 (4)H18A—C18—H18B109.5
O1—C1—C2115.7 (3)C19—C18—H18C109.5
O2—C1—C2116.5 (4)H18A—C18—H18C109.5
N1—C2—C3121.2 (3)H18B—C18—H18C109.5
N1—C2—C1113.5 (3)C20—C19—N5105.4 (3)
C3—C2—C1125.3 (3)C20—C19—C18128.3 (4)
C4—C3—C2118.4 (4)N5—C19—C18126.3 (4)
C4—C3—H3120.8C19—C20—C21108.2 (4)
C2—C3—H3120.8C19—C20—H20125.9
C5—C4—C3120.4 (4)C21—C20—H20125.9
C5—C4—H4119.8N6—C21—C20109.7 (3)
C3—C4—H4119.8N6—C21—C22121.4 (4)
C4—C5—C6118.2 (4)C20—C21—C22128.9 (4)
C4—C5—H5120.9C21—C22—H22A109.5
C6—C5—H5120.9C21—C22—H22B109.5
N1—C6—C5121.5 (3)H22A—C22—H22B109.5
N1—C6—N2113.0 (3)C21—C22—H22C109.5
C5—C6—N2125.4 (3)H22A—C22—H22C109.5
C8—C7—H7A109.5H22B—C22—H22C109.5
C8—C7—H7B109.5
N4—Zn1—N1—C6179 (100)O2—C1—C2—N1175.7 (3)
O3—Zn1—N1—C688.5 (3)O1—C1—C2—C3175.9 (4)
O1—Zn1—N1—C6179.2 (3)O2—C1—C2—C35.6 (6)
N6—Zn1—N1—C692.7 (3)N1—C2—C3—C40.0 (6)
N3—Zn1—N1—C61.7 (2)C1—C2—C3—C4178.6 (4)
N4—Zn1—N1—C25 (2)C2—C3—C4—C51.2 (6)
O3—Zn1—N1—C287.9 (2)C3—C4—C5—C60.8 (6)
O1—Zn1—N1—C22.8 (2)C2—N1—C6—C52.0 (5)
N6—Zn1—N1—C290.9 (2)Zn1—N1—C6—C5174.2 (3)
N3—Zn1—N1—C2178.1 (3)C2—N1—C6—N2179.4 (3)
C8—N2—N3—C100.2 (3)Zn1—N1—C6—N24.4 (4)
C6—N2—N3—C10176.0 (3)C4—C5—C6—N10.8 (6)
C8—N2—N3—Zn1179.8 (2)C4—C5—C6—N2179.2 (3)
C6—N2—N3—Zn14.1 (3)C8—N2—C6—N1180.0 (3)
N1—Zn1—N3—C10178.7 (4)N3—N2—C6—N15.4 (4)
N4—Zn1—N3—C101.5 (4)C8—N2—C6—C51.5 (6)
O3—Zn1—N3—C1075.9 (4)N3—N2—C6—C5173.1 (3)
O1—Zn1—N3—C10179.5 (3)N3—N2—C8—C90.3 (4)
N6—Zn1—N3—C1075.6 (4)C6—N2—C8—C9175.1 (3)
N1—Zn1—N3—N21.4 (2)N3—N2—C8—C7177.8 (3)
N4—Zn1—N3—N2178.5 (2)C6—N2—C8—C77.3 (6)
O3—Zn1—N3—N2104.2 (2)N2—C8—C9—C100.2 (4)
O1—Zn1—N3—N20.5 (4)C7—C8—C9—C10177.6 (4)
N6—Zn1—N3—N2104.3 (2)N2—N3—C10—C90.1 (4)
N1—Zn1—N4—C1784 (2)Zn1—N3—C10—C9180.0 (3)
O3—Zn1—N4—C17177.9 (3)N2—N3—C10—C11179.4 (3)
O1—Zn1—N4—C1786.4 (3)Zn1—N3—C10—C110.6 (6)
N6—Zn1—N4—C172.4 (2)C8—C9—C10—N30.1 (4)
N3—Zn1—N4—C1792.5 (3)C8—C9—C10—C11179.5 (4)
N1—Zn1—N4—C1388 (2)Zn1—O3—C12—O4177.0 (3)
O3—Zn1—N4—C135.7 (2)Zn1—O3—C12—C132.9 (4)
O1—Zn1—N4—C1385.7 (2)C17—N4—C13—C140.8 (5)
N6—Zn1—N4—C13174.6 (2)Zn1—N4—C13—C14173.1 (2)
N3—Zn1—N4—C1395.3 (2)C17—N4—C13—C12178.3 (3)
C19—N5—N6—C210.4 (4)Zn1—N4—C13—C126.0 (3)
C17—N5—N6—C21178.3 (3)O4—C12—C13—N4178.1 (3)
C19—N5—N6—Zn1173.5 (2)O3—C12—C13—N42.1 (4)
C17—N5—N6—Zn17.7 (3)O4—C12—C13—C142.9 (5)
N1—Zn1—N6—C218.9 (4)O3—C12—C13—C14177.0 (3)
N4—Zn1—N6—C21173.9 (4)N4—C13—C14—C151.6 (5)
O3—Zn1—N6—C21173.4 (4)C12—C13—C14—C15177.3 (3)
O1—Zn1—N6—C2185.5 (4)C13—C14—C15—C160.8 (6)
N3—Zn1—N6—C2165.1 (4)C14—C15—C16—C170.8 (6)
N1—Zn1—N6—N5179.8 (2)C13—N4—C17—C160.9 (5)
N4—Zn1—N6—N53.0 (2)Zn1—N4—C17—C16170.9 (3)
O3—Zn1—N6—N52.4 (4)C13—N4—C17—N5179.0 (3)
O1—Zn1—N6—N5103.5 (2)Zn1—N4—C17—N57.2 (4)
N3—Zn1—N6—N5105.9 (2)C15—C16—C17—N41.7 (5)
N1—Zn1—O1—C11.3 (3)C15—C16—C17—N5179.5 (3)
N4—Zn1—O1—C1178.8 (3)C19—N5—C17—N4172.0 (3)
O3—Zn1—O1—C1101.6 (3)N6—N5—C17—N49.6 (4)
N6—Zn1—O1—C1107.9 (3)C19—N5—C17—C1610.0 (6)
N3—Zn1—O1—C13.1 (5)N6—N5—C17—C16168.4 (3)
N1—Zn1—O3—C12172.6 (3)N6—N5—C19—C200.1 (4)
N4—Zn1—O3—C124.6 (3)C17—N5—C19—C20178.4 (4)
O1—Zn1—O3—C1295.5 (3)N6—N5—C19—C18178.3 (4)
N6—Zn1—O3—C125.2 (4)C17—N5—C19—C183.2 (7)
N3—Zn1—O3—C12113.9 (3)N5—C19—C20—C210.3 (5)
Zn1—O1—C1—O2177.9 (4)C18—C19—C20—C21178.6 (4)
Zn1—O1—C1—C20.3 (5)N5—N6—C21—C200.6 (4)
C6—N1—C2—C31.6 (5)Zn1—N6—C21—C20170.8 (3)
Zn1—N1—C2—C3174.9 (3)N5—N6—C21—C22177.8 (4)
C6—N1—C2—C1179.7 (3)Zn1—N6—C21—C2210.8 (7)
Zn1—N1—C2—C13.8 (4)C19—C20—C21—N60.6 (5)
O1—C1—C2—N12.7 (5)C19—C20—C21—C22177.7 (4)

Experimental details

Crystal data
Chemical formula[Zn(C11H10N3O2)2]·3H2O
Mr551.86
Crystal system, space groupTriclinic, P1
Temperature (K)298
a, b, c (Å)9.8071 (9), 10.8388 (12), 12.6766 (16)
α, β, γ (°)71.334 (2), 74.505 (2), 84.772 (3)
V3)1230.2 (2)
Z2
Radiation typeMo Kα
µ (mm1)1.05
Crystal size (mm)0.50 × 0.48 × 0.34
Data collection
DiffractometerBruker SMART CCD area-detector
diffractometer
Absorption correctionMulti-scan
(SADABS; Sheldrick, 1996)
Tmin, Tmax0.621, 0.716
No. of measured, independent and
observed [I > 2σ(I)] reflections
6315, 4251, 3192
Rint0.021
(sin θ/λ)max1)0.595
Refinement
R[F2 > 2σ(F2)], wR(F2), S 0.042, 0.125, 1.04
No. of reflections4251
No. of parameters334
H-atom treatmentH-atom parameters constrained
Δρmax, Δρmin (e Å3)0.50, 0.38

Computer programs: SMART (Siemens, 1996), SAINT (Siemens, 1996), SHELXS97 (Sheldrick, 1997a), SHELXL97 (Sheldrick, 1997a), SHELXTL (Sheldrick, 1997b).

Selected bond lengths (Å) top
Zn1—N12.077 (3)Zn1—O12.122 (3)
Zn1—N42.084 (3)Zn1—N62.200 (3)
Zn1—O32.109 (3)Zn1—N32.219 (3)
 

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