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The title crystal structure, [Zn2(C6H2N2O4)2(H2O)4], is composed of discrete centrosymmetric mol­ecular dimers in which two ZnII atoms are coordinated by two fully deprotonated pyridazine-3,6-dicarboxyl­ate ligands via N,O-bonding and two water O atoms in axial positions forming slightly distorted octa­hedral environments. In the crystal structure, a three-dimensional network is formed via inter­molecular O—H...O hydrogen bonds [H...O = 2.04 (4)–2.10 (5) Å]

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806049130/lh2245sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536806049130/lh2245Isup2.hkl
Contains datablock I

CCDC reference: 630165

Key indicators

  • Single-crystal X-ray study
  • T = 293 K
  • Mean [sigma](C-C) = 0.004 Å
  • R factor = 0.031
  • wR factor = 0.101
  • Data-to-parameter ratio = 15.8

checkCIF/PLATON results

No syntax errors found




Alert level C PLAT164_ALERT_4_C Nr. of Refined C-H H-Atoms in Heavy-At Struct... 2 PLAT764_ALERT_4_C Overcomplete CIF Bond List Detected (Rep/Expd) . 1.11 Ratio
Alert level G PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature 293 K PLAT200_ALERT_1_G Check the Reported _diffrn_ambient_temperature . 293 K
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 2 ALERT level C = Check and explain 2 ALERT level G = General alerts; check 2 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 0 ALERT type 3 Indicator that the structure quality may be low 2 ALERT type 4 Improvement, methodology, query or suggestion 0 ALERT type 5 Informative message, check

Computing details top

Data collection: KM-4 Software (Kuma, 1996); cell refinement: KM-4 Software; data reduction: DATAPROC (Kuma, 2001); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: XP (Siemens, 1992); software used to prepare material for publication: SHELXL97.

Bis(µ-pyridazine-3,6-carboxylato-κ4N,O:N',O')bis[diaquazinc(II)] top
Crystal data top
[Zn2(C6H2N2O4)2(H2O)4]F(000) = 1072
Mr = 535.0Dx = 2.061 Mg m3
Orthorhombic, PbcaMo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ac 2abCell parameters from 25 reflections
a = 13.393 (3) Åθ = 6–15°
b = 8.8039 (18) ŵ = 2.86 mm1
c = 14.622 (3) ÅT = 293 K
V = 1724.2 (6) Å3Prismatic blocks, colourless
Z = 40.13 × 0.11 × 0.06 mm
Data collection top
Kuma KM-4 four-circle
diffractometer
1684 reflections with I > 2σ(I)
Radiation source: fine-focus sealed tubeRint = 0.037
Graphite monochromatorθmax = 30.1°, θmin = 2.8°
profile data from ω/2θ scansh = 118
Absorption correction: analytical
(CrysAlis RED; Oxford Diffraction, 2000)
k = 112
Tmin = 0.687, Tmax = 0.836l = 200
3043 measured reflections3 standard reflections every 200 reflections
2535 independent reflections intensity decay: 1.0%
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)] = 0.031Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.101All H-atom parameters refined
S = 1.03 w = 1/[σ2(Fo2) + (0.0667P)2]
where P = (Fo2 + 2Fc2)/3
2535 reflections(Δ/σ)max < 0.001
160 parametersΔρmax = 0.72 e Å3
0 restraintsΔρmin = 0.47 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
Zn10.10730 (2)0.89412 (3)0.568909 (17)0.02040 (11)
N10.11458 (13)1.0178 (2)0.56881 (12)0.0177 (4)
O10.10837 (13)0.8139 (2)0.69930 (12)0.0270 (4)
O40.36223 (16)1.1413 (3)0.58167 (15)0.0368 (5)
N20.04241 (14)0.9497 (2)0.61516 (13)0.0173 (3)
O30.25060 (13)1.1575 (2)0.46792 (13)0.0285 (4)
C40.1445 (2)0.9450 (3)0.74853 (18)0.0298 (5)
C80.27919 (18)1.1216 (3)0.54860 (18)0.0237 (5)
C60.20155 (17)1.0465 (3)0.60844 (16)0.0206 (4)
C30.05654 (17)0.9116 (3)0.70218 (16)0.0207 (4)
C70.03135 (18)0.8302 (3)0.74673 (16)0.0227 (4)
C50.21954 (19)1.0133 (3)0.70041 (18)0.0283 (5)
O20.01872 (16)0.7844 (3)0.82600 (13)0.0356 (5)
O60.05148 (17)0.6869 (3)0.51541 (16)0.0328 (4)
H50.277 (2)1.043 (4)0.724 (2)0.027 (7)*
H40.151 (2)0.925 (3)0.816 (2)0.026 (8)*
O50.14545 (17)1.1157 (2)0.61885 (14)0.0284 (4)
H510.096 (4)1.152 (5)0.624 (3)0.060 (15)*
H520.185 (3)1.156 (4)0.589 (3)0.035 (10)*
H610.003 (3)0.664 (4)0.531 (2)0.028 (9)*
H620.054 (4)0.690 (6)0.465 (4)0.075 (17)*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Zn10.01681 (15)0.02799 (16)0.01639 (15)0.00343 (11)0.00077 (10)0.00422 (10)
N10.0148 (8)0.0230 (8)0.0152 (8)0.0027 (7)0.0008 (7)0.0012 (7)
O10.0229 (8)0.0352 (9)0.0229 (8)0.0050 (8)0.0006 (7)0.0100 (7)
O40.0205 (9)0.0537 (13)0.0362 (11)0.0135 (9)0.0053 (8)0.0048 (10)
N20.0165 (8)0.0202 (8)0.0151 (8)0.0005 (7)0.0013 (7)0.0024 (7)
O30.0207 (8)0.0391 (10)0.0258 (9)0.0090 (8)0.0000 (7)0.0074 (7)
C40.0305 (12)0.0395 (13)0.0194 (10)0.0066 (12)0.0076 (10)0.0087 (11)
C80.0173 (10)0.0293 (12)0.0246 (11)0.0048 (9)0.0002 (8)0.0010 (9)
C60.0176 (10)0.0241 (10)0.0201 (10)0.0010 (9)0.0008 (8)0.0035 (9)
C30.0212 (10)0.0238 (11)0.0171 (10)0.0014 (8)0.0010 (8)0.0044 (8)
C70.0244 (10)0.0262 (11)0.0174 (9)0.0022 (9)0.0005 (8)0.0064 (9)
C50.0228 (11)0.0360 (14)0.0260 (12)0.0068 (10)0.0087 (10)0.0067 (11)
O20.0364 (10)0.0499 (12)0.0207 (8)0.0055 (9)0.0013 (7)0.0166 (9)
O60.0307 (10)0.0375 (11)0.0301 (11)0.0050 (9)0.0019 (9)0.0040 (9)
O50.0280 (10)0.0300 (10)0.0272 (9)0.0058 (9)0.0030 (8)0.0003 (8)
Geometric parameters (Å, º) top
Zn1—O12.0332 (18)O3—Zn1i2.0445 (18)
Zn1—O3i2.0445 (18)C4—C51.366 (4)
Zn1—O62.121 (2)C4—C31.391 (3)
Zn1—O52.145 (2)C4—H41.01 (3)
Zn1—N1i2.1600 (18)C8—C61.511 (3)
Zn1—N22.1720 (19)C6—C51.397 (3)
N1—N21.324 (3)C3—C71.524 (3)
N1—C61.325 (3)C7—O21.239 (3)
N1—Zn1i2.1600 (18)C5—H50.89 (3)
O1—C71.251 (3)O6—H610.71 (4)
O4—C81.225 (3)O6—H620.74 (5)
N2—C31.330 (3)O5—H510.74 (5)
O3—C81.280 (3)O5—H520.77 (4)
O1—Zn1—O3i99.39 (7)C5—C4—H4121.2 (19)
O1—Zn1—O692.84 (9)C3—C4—H4121.0 (19)
O3i—Zn1—O692.43 (9)O4—C8—O3126.9 (2)
O1—Zn1—O589.71 (8)O4—C8—C6117.3 (2)
O3i—Zn1—O593.92 (9)O3—C8—C6115.8 (2)
O6—Zn1—O5172.68 (9)N1—C6—C5122.2 (2)
O1—Zn1—N1i176.92 (7)N1—C6—C8115.78 (19)
O3i—Zn1—N1i77.99 (7)C5—C6—C8122.0 (2)
O6—Zn1—N1i88.90 (9)N2—C3—C4122.2 (2)
O5—Zn1—N1i88.87 (8)N2—C3—C7114.7 (2)
O1—Zn1—N278.04 (7)C4—C3—C7123.1 (2)
O3i—Zn1—N2177.10 (7)O2—C7—O1126.4 (2)
O6—Zn1—N289.04 (8)O2—C7—C3116.6 (2)
O5—Zn1—N284.78 (8)O1—C7—C3117.0 (2)
N1i—Zn1—N2104.54 (7)C4—C5—C6117.5 (2)
N2—N1—C6120.27 (18)C4—C5—H5125 (2)
N2—N1—Zn1i127.36 (14)C6—C5—H5118 (2)
C6—N1—Zn1i112.27 (14)Zn1—O6—H61116 (3)
C7—O1—Zn1118.30 (15)Zn1—O6—H62109 (4)
N1—N2—C3120.03 (19)H61—O6—H62113 (5)
N1—N2—Zn1128.06 (14)Zn1—O5—H51102 (3)
C3—N2—Zn1111.87 (15)Zn1—O5—H52113 (3)
C8—O3—Zn1i117.94 (16)H51—O5—H52118 (4)
C5—C4—C3117.7 (2)
Symmetry code: (i) x, y+2, z+1.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O5—H51···O2ii0.74 (5)2.06 (5)2.773 (3)162 (5)
O5—H52···O3iii0.77 (4)2.04 (4)2.745 (3)153 (4)
O6—H61···O4iv0.71 (4)2.04 (4)2.743 (3)170 (4)
O6—H62···O2v0.74 (5)2.10 (5)2.816 (3)163 (6)
Symmetry codes: (ii) x, y+1/2, z+3/2; (iii) x1/2, y+5/2, z+1; (iv) x+1/2, y1/2, z; (v) x, y+3/2, z1/2.
 

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