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In the crystal structure of the title compound, [ZnBr2(C4H4N2)2], each Zn atom is coordinated by two Br atoms and two pyridazine ligands within a distorted tetra­hedron to form a discrete complex.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806026997/xu2073sup1.cif
Contains datablocks I, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536806026997/xu2073Isup2.hkl
Contains datablock I

CCDC reference: 618348

Key indicators

  • Single-crystal X-ray study
  • T = 170 K
  • Mean [sigma](C-C) = 0.009 Å
  • R factor = 0.038
  • wR factor = 0.090
  • Data-to-parameter ratio = 20.7

checkCIF/PLATON results

No syntax errors found



Alert level C PLAT341_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ... 9
Alert level G REFLT03_ALERT_4_G Please check that the estimate of the number of Friedel pairs is correct. If it is not, please give the correct count in the _publ_section_exptl_refinement section of the submitted CIF. From the CIF: _diffrn_reflns_theta_max 28.00 From the CIF: _reflns_number_total 2833 Count of symmetry unique reflns 1669 Completeness (_total/calc) 169.74% TEST3: Check Friedels for noncentro structure Estimate of Friedel pairs measured 1164 Fraction of Friedel pairs measured 0.697 Are heavy atom types Z>Si present yes
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 1 ALERT level C = Check and explain 1 ALERT level G = General alerts; check 0 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 1 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: IPDS (Stoe & Cie, 1998b); cell refinement: IPDS; data reduction: IPDS; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: SHELXTL (Bruker, 1998); software used to prepare material for publication: SHELXTL.

Dibromobis(pyridazine-κN)zinc(II) top
Crystal data top
[ZnBr2(C4H4N2)2]F(000) = 736
Mr = 385.37Dx = 2.143 Mg m3
Orthorhombic, P212121Mo Kα radiation, λ = 0.71073 Å
Hall symbol: P 2ac 2abCell parameters from 6322 reflections
a = 8.8914 (5) Åθ = 2.5–28.0°
b = 9.7191 (7) ŵ = 8.72 mm1
c = 13.8189 (8) ÅT = 170 K
V = 1194.18 (13) Å3Block, colourless
Z = 40.10 × 0.08 × 0.06 mm
Data collection top
Stoe IPDS-1
diffractometer
2833 independent reflections
Radiation source: fine-focus sealed tube2354 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.049
φ scansθmax = 28.0°, θmin = 2.6°
Absorption correction: numerical
(X-SHAPE; Stoe & Cie, 1998)
h = 911
Tmin = 0.447, Tmax = 0.601k = 1211
6650 measured reflectionsl = 1818
Refinement top
Refinement on F2Hydrogen site location: inferred from neighbouring sites
Least-squares matrix: fullH-atom parameters constrained
R[F2 > 2σ(F2)] = 0.038 w = 1/[σ2(Fo2) + (0.0547P)2]
where P = (Fo2 + 2Fc2)/3
wR(F2) = 0.090(Δ/σ)max = 0.001
S = 1.02Δρmax = 0.81 e Å3
2833 reflectionsΔρmin = 0.84 e Å3
137 parametersExtinction correction: SHELXL97, Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4
0 restraintsExtinction coefficient: 0.0071 (7)
Primary atom site location: structure-invariant direct methodsAbsolute structure: Flack (1983), 1163 Friedel pairs
Secondary atom site location: difference Fourier mapAbsolute structure parameter: 0.02 (2)
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
Zn10.65789 (7)0.22862 (6)0.66684 (4)0.01462 (15)
Br10.73927 (7)0.22649 (6)0.83042 (4)0.02082 (14)
Br20.75990 (8)0.05929 (6)0.56423 (4)0.02333 (16)
N10.4290 (5)0.2132 (5)0.6666 (3)0.0158 (9)
N20.3590 (6)0.3307 (5)0.6944 (4)0.0202 (11)
C10.2105 (7)0.3304 (6)0.6950 (4)0.0225 (14)
H10.16070.41310.71280.027*
C20.1226 (7)0.2184 (7)0.6715 (5)0.0259 (12)
H20.01590.22350.67300.031*
C30.1953 (8)0.0994 (7)0.6458 (5)0.0262 (15)
H30.14100.01830.62980.031*
C40.3513 (7)0.1021 (6)0.6442 (4)0.0195 (12)
H40.40400.02090.62640.023*
N110.7073 (5)0.4236 (5)0.6188 (3)0.0150 (10)
N120.8551 (6)0.4371 (5)0.6060 (3)0.0196 (10)
C110.9098 (7)0.5607 (7)0.5840 (4)0.0230 (13)
H111.01500.56960.57390.028*
C120.8208 (8)0.6767 (6)0.5751 (4)0.0228 (13)
H120.86330.76410.56110.027*
C130.6697 (8)0.6607 (6)0.5873 (4)0.0216 (13)
H130.60310.73650.58090.026*
C140.6166 (7)0.5311 (6)0.6090 (4)0.0182 (12)
H140.51140.51830.61730.022*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Zn10.0125 (3)0.0118 (3)0.0196 (3)0.0007 (3)0.0004 (2)0.0001 (3)
Br10.0233 (3)0.0200 (3)0.0191 (2)0.0000 (3)0.0033 (3)0.0004 (2)
Br20.0241 (3)0.0192 (3)0.0267 (3)0.0048 (3)0.0015 (3)0.0071 (2)
N10.016 (2)0.015 (2)0.0165 (19)0.0046 (19)0.0049 (19)0.000 (2)
N20.016 (3)0.015 (2)0.030 (3)0.002 (2)0.003 (2)0.0023 (18)
C10.017 (3)0.015 (3)0.035 (3)0.005 (2)0.004 (2)0.003 (2)
C20.014 (3)0.034 (3)0.030 (3)0.002 (3)0.003 (2)0.006 (3)
C30.025 (3)0.018 (3)0.035 (4)0.003 (3)0.005 (3)0.005 (2)
C40.019 (3)0.019 (3)0.020 (3)0.002 (3)0.003 (2)0.001 (2)
N110.016 (2)0.014 (2)0.015 (2)0.0021 (19)0.0010 (16)0.0023 (17)
N120.017 (2)0.016 (2)0.026 (2)0.001 (2)0.002 (2)0.001 (2)
C110.021 (3)0.023 (3)0.025 (3)0.003 (3)0.004 (2)0.005 (3)
C120.033 (4)0.016 (3)0.019 (3)0.005 (3)0.000 (3)0.001 (2)
C130.029 (3)0.015 (3)0.021 (3)0.007 (3)0.001 (3)0.002 (2)
C140.019 (3)0.020 (3)0.016 (2)0.002 (2)0.002 (2)0.001 (2)
Geometric parameters (Å, º) top
Zn1—Br12.3735 (8)C3—H30.9500
Zn1—Br22.3541 (8)C4—H40.9500
Zn1—N12.041 (5)N11—C141.327 (8)
Zn1—N112.056 (5)N11—N121.332 (7)
N1—C41.319 (8)N12—C111.331 (8)
N1—N21.356 (7)C11—C121.383 (9)
N2—C11.321 (9)C11—H110.9500
C1—C21.378 (9)C12—C131.363 (9)
C1—H10.9500C12—H120.9500
C2—C31.372 (9)C13—C141.378 (9)
C2—H20.9500C13—H130.9500
C3—C41.387 (9)C14—H140.9500
N1—Zn1—N11106.30 (19)N1—C4—C3122.4 (6)
N1—Zn1—Br2109.38 (13)N1—C4—H4118.8
N11—Zn1—Br2111.56 (13)C3—C4—H4118.8
N1—Zn1—Br1107.76 (13)C14—N11—N12120.6 (5)
N11—Zn1—Br1104.50 (13)C14—N11—Zn1128.9 (4)
Br2—Zn1—Br1116.75 (3)N12—N11—Zn1110.1 (4)
C4—N1—N2121.1 (5)C11—N12—N11118.6 (5)
C4—N1—Zn1125.7 (4)N12—C11—C12123.2 (6)
N2—N1—Zn1113.3 (4)N12—C11—H11118.4
C1—N2—N1117.3 (5)C12—C11—H11118.4
N2—C1—C2124.6 (6)C13—C12—C11117.4 (6)
N2—C1—H1117.7C13—C12—H12121.3
C2—C1—H1117.7C11—C12—H12121.3
C3—C2—C1117.3 (6)C12—C13—C14118.0 (6)
C3—C2—H2121.3C12—C13—H13121.0
C1—C2—H2121.3C14—C13—H13121.0
C2—C3—C4117.4 (6)N11—C14—C13122.2 (6)
C2—C3—H3121.3N11—C14—H14118.9
C4—C3—H3121.3C13—C14—H14118.9
 

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