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In the title compound, [ZnBr2(C8H6N2)2], the Zn atom is coordinated by two Br atoms and two N atoms of two different phthalazine ligands in a distorted tetrahedral arrangement. The central bond angles, N—Zn—N and Br—Zn—Br, are 105.6 (2) and 115.59 (5)°, respectively.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536804004908/lh6161sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536804004908/lh6161Isup2.hkl
Contains datablock I

CCDC reference: 216534

Key indicators

  • Single-crystal X-ray study
  • T = 293 K
  • Mean [sigma](C-C) = 0.012 Å
  • R factor = 0.054
  • wR factor = 0.162
  • Data-to-parameter ratio = 16.5

checkCIF/PLATON results

No syntax errors found



Alert level A PLAT052_ALERT_1_A (Proper) Absorption Correction Method Missing .. ? PLAT057_ALERT_3_A Correction for Absorption Required RT(exp) ... 2.33
Alert level C PLAT341_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ... 12
2 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 1 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 0 ALERT type 2 Indicator that the structure model may be wrong or deficient 2 ALERT type 3 Indicator that the structure quality may be low 0 ALERT type 4 Improvement, methodology, query or suggestion

Computing details top

Data collection: CAD-4 EXPRESS (Enraf Nonius, 1994); cell refinement: CAD-4 EXPRESS; data reduction: XCAD4 (Harms & Wocadlo, 1995); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEP-3 for Windows (Farrugia, 1997); software used to prepare material for publication: WinGX (Farrugia, 1999).

(I) top
Crystal data top
[ZnBr2(C8H6N2)2]Z = 2
Mr = 485.49F(000) = 472
Triclinic, P1Dx = 1.898 Mg m3
Hall symbol: -P 1Mo Kα radiation, λ = 0.71073 Å
a = 7.3664 (10) ÅCell parameters from 1730 reflections
b = 8.2971 (10) Åθ = 2.5–26.3°
c = 14.4141 (18) ŵ = 6.15 mm1
α = 85.66 (1)°T = 293 K
β = 75.231 (11)°Prism, colourless
γ = 88.387 (10)°0.4 × 0.3 × 0.2 mm
V = 849.40 (19) Å3
Data collection top
Enraf–Nonius CAD-4
diffractometer
Rint = 0.083
non–profiled ω scansθmax = 26.3°, θmin = 2.5°
Absorption correction: ψ scan
empirical (using intensity measurements) (Blessing, 1995)
h = 99
Tmin = 0.122, Tmax = 0.290k = 100
3675 measured reflectionsl = 1717
3431 independent reflections3 standard reflections every 120 min
1730 reflections with I > 2σ(I) intensity decay: 1%
Refinement top
Refinement on F20 restraints
Least-squares matrix: fullH-atom parameters constrained
R[F2 > 2σ(F2)] = 0.054 w = 1/[σ2(Fo2) + (0.0862P)2]
where P = (Fo2 + 2Fc2)/3
wR(F2) = 0.162(Δ/σ)max < 0.001
S = 0.96Δρmax = 0.74 e Å3
3431 reflectionsΔρmin = 1.10 e Å3
208 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*/Ueq
Br11.12345 (13)0.41856 (12)0.84975 (7)0.0557 (3)
Br20.74805 (12)0.51735 (11)0.69622 (7)0.0525 (3)
Zn0.96188 (12)0.32970 (11)0.74155 (7)0.0364 (3)
N11.1570 (8)0.2594 (7)0.6239 (5)0.0358 (16)
N21.0822 (8)0.1709 (8)0.5659 (5)0.0420 (18)
N30.8045 (8)0.1288 (7)0.7968 (5)0.0389 (17)
N40.9074 (8)0.0094 (8)0.8057 (5)0.0459 (19)
C11.3356 (10)0.2966 (9)0.6003 (6)0.0333 (19)
C21.4613 (10)0.2542 (9)0.5136 (6)0.0357 (19)
C31.6538 (11)0.2972 (11)0.4849 (7)0.051 (2)
C41.7587 (11)0.2540 (11)0.4008 (7)0.053 (3)
C51.6850 (13)0.1659 (11)0.3387 (7)0.053 (2)
C61.5012 (11)0.1227 (10)0.3656 (6)0.044 (2)
C71.3867 (10)0.1667 (9)0.4539 (6)0.0316 (18)
C81.1939 (11)0.1288 (9)0.4865 (6)0.0374 (19)
C90.8150 (11)0.1408 (10)0.8438 (7)0.047 (2)
C100.6177 (11)0.1482 (9)0.8815 (6)0.041 (2)
C110.5245 (12)0.2929 (11)0.9249 (7)0.055 (3)
C120.3338 (12)0.2862 (11)0.9590 (6)0.050 (2)
C130.2304 (12)0.1449 (12)0.9513 (7)0.054 (3)
C140.3204 (10)0.0070 (11)0.9096 (6)0.044 (2)
C150.5165 (10)0.0082 (9)0.8741 (6)0.0336 (19)
C160.6216 (10)0.1317 (9)0.8300 (6)0.0355 (19)
H11.38160.35350.64240.040*
H31.70590.35490.52440.061*
H41.88460.28260.38220.063*
H51.76140.13780.28010.063*
H61.45150.06410.32550.053*
H81.14310.06850.44750.045*
H90.88370.23610.84630.056*
H110.59100.38880.92990.066*
H120.27060.37940.98850.060*
H130.10040.14500.97450.065*
H140.25240.08790.90450.053*
H160.55760.22890.82470.043*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Br10.0565 (6)0.0584 (6)0.0550 (7)0.0123 (5)0.0160 (5)0.0111 (5)
Br20.0487 (5)0.0418 (5)0.0660 (7)0.0063 (4)0.0140 (5)0.0016 (5)
Zn0.0311 (5)0.0351 (5)0.0386 (6)0.0022 (4)0.0000 (4)0.0056 (4)
N10.031 (3)0.035 (4)0.039 (4)0.003 (3)0.002 (3)0.011 (3)
N20.029 (3)0.045 (4)0.048 (5)0.008 (3)0.002 (3)0.005 (4)
N30.029 (4)0.031 (4)0.050 (5)0.002 (3)0.004 (3)0.007 (3)
N40.036 (4)0.037 (4)0.059 (5)0.009 (3)0.000 (4)0.010 (4)
C10.029 (4)0.031 (4)0.039 (5)0.007 (3)0.006 (4)0.007 (4)
C20.030 (4)0.038 (5)0.039 (5)0.003 (3)0.010 (4)0.006 (4)
C30.025 (4)0.054 (6)0.070 (7)0.012 (4)0.004 (4)0.002 (5)
C40.026 (4)0.063 (6)0.060 (7)0.001 (4)0.006 (5)0.003 (5)
C50.049 (5)0.064 (6)0.035 (6)0.013 (5)0.004 (4)0.003 (5)
C60.045 (5)0.053 (5)0.032 (5)0.013 (4)0.006 (4)0.012 (4)
C70.027 (4)0.027 (4)0.042 (5)0.003 (3)0.012 (4)0.001 (4)
C80.044 (5)0.033 (5)0.035 (5)0.005 (4)0.007 (4)0.007 (4)
C90.041 (5)0.026 (4)0.066 (7)0.007 (4)0.001 (5)0.005 (4)
C100.041 (5)0.031 (4)0.048 (6)0.002 (4)0.004 (4)0.010 (4)
C110.049 (5)0.037 (5)0.067 (7)0.012 (4)0.009 (5)0.006 (5)
C120.059 (6)0.043 (5)0.043 (6)0.018 (5)0.002 (5)0.003 (4)
C130.035 (5)0.066 (7)0.061 (7)0.020 (5)0.011 (5)0.001 (5)
C140.030 (4)0.055 (6)0.046 (6)0.002 (4)0.010 (4)0.004 (5)
C150.033 (4)0.037 (5)0.029 (5)0.007 (3)0.002 (3)0.001 (4)
C160.031 (4)0.039 (5)0.035 (5)0.003 (3)0.006 (4)0.002 (4)
Geometric parameters (Å, º) top
Br2—Zn2.3590 (13)C8—H80.9300
Zn—N12.035 (6)C14—C131.358 (11)
Zn—N32.048 (6)C14—H140.9300
Zn—Br12.3585 (13)C6—C51.360 (11)
N1—C11.312 (9)C6—H60.9300
N1—N21.375 (9)C1—H10.9300
N3—C161.310 (9)C12—C111.366 (12)
N3—N41.373 (8)C12—C131.393 (12)
N4—C91.310 (10)C12—H120.9300
N2—C81.294 (10)C10—C91.417 (11)
C7—C21.388 (11)C10—C111.420 (11)
C7—C61.404 (11)C3—C41.329 (12)
C7—C81.414 (10)C3—H30.9300
C15—C101.375 (11)C11—H110.9300
C15—C141.404 (10)C4—C51.414 (12)
C15—C161.428 (10)C4—H40.9300
C2—C11.414 (10)C5—H50.9300
C2—C31.420 (10)C13—H130.9300
C16—H160.9300C9—H90.9300
N1—Zn—N3105.6 (2)C15—C14—H14120.1
N1—Zn—Br1107.73 (18)C5—C6—C7119.9 (8)
N3—Zn—Br1112.1 (2)C5—C6—H6120.0
N1—Zn—Br2110.78 (19)C7—C6—H6120.0
N3—Zn—Br2104.57 (19)N1—C1—C2123.0 (7)
Br1—Zn—Br2115.59 (5)N1—C1—H1118.5
C1—N1—N2121.1 (6)C2—C1—H1118.5
C1—N1—Zn125.8 (5)C11—C12—C13122.4 (8)
N2—N1—Zn113.1 (4)C11—C12—H12118.8
C16—N3—N4121.4 (6)C13—C12—H12118.8
C16—N3—Zn123.8 (5)C15—C10—C9117.3 (7)
N4—N3—Zn114.5 (4)C15—C10—C11120.2 (8)
C9—N4—N3117.4 (6)C9—C10—C11122.5 (8)
C8—N2—N1117.4 (6)C4—C3—C2119.2 (9)
C2—C7—C6119.9 (7)C4—C3—H3120.4
C2—C7—C8116.6 (7)C2—C3—H3120.4
C6—C7—C8123.5 (7)C12—C11—C10117.6 (9)
C10—C15—C14120.3 (7)C12—C11—H11121.2
C10—C15—C16116.5 (7)C10—C11—H11121.2
C14—C15—C16123.2 (7)C3—C4—C5122.1 (8)
C7—C2—C1116.3 (7)C3—C4—H4118.9
C7—C2—C3119.5 (8)C5—C4—H4118.9
C1—C2—C3124.2 (8)C6—C5—C4119.3 (8)
N3—C16—C15122.6 (7)C6—C5—H5120.3
N3—C16—H16118.7C4—C5—H5120.3
C15—C16—H16118.7C14—C13—C12119.6 (8)
N2—C8—C7125.5 (7)C14—C13—H13120.2
N2—C8—H8117.3C12—C13—H13120.2
C7—C8—H8117.3N4—C9—C10124.7 (7)
C13—C14—C15119.8 (8)N4—C9—H9117.7
C13—C14—H14120.1C10—C9—H9117.7
N3—Zn—N1—C1136.8 (6)C6—C7—C8—N2177.9 (8)
Br1—Zn—N1—C116.8 (7)C10—C15—C14—C130.1 (13)
Br2—Zn—N1—C1110.5 (6)C16—C15—C14—C13179.5 (8)
N3—Zn—N1—N245.8 (6)C2—C7—C6—C50.0 (12)
Br1—Zn—N1—N2165.8 (5)C8—C7—C6—C5179.0 (8)
Br2—Zn—N1—N266.9 (5)N2—N1—C1—C22.1 (11)
N1—Zn—N3—C16138.9 (6)Zn—N1—C1—C2175.1 (6)
Br1—Zn—N3—C16104.1 (6)C7—C2—C1—N11.2 (11)
Br2—Zn—N3—C1621.9 (7)C3—C2—C1—N1178.0 (8)
N1—Zn—N3—N447.5 (6)C14—C15—C10—C9179.7 (8)
Br1—Zn—N3—N469.5 (6)C16—C15—C10—C90.8 (12)
Br2—Zn—N3—N4164.5 (5)C14—C15—C10—C110.2 (13)
C16—N3—N4—C93.8 (12)C16—C15—C10—C11179.6 (8)
Zn—N3—N4—C9177.6 (6)C7—C2—C3—C40.6 (12)
C1—N1—N2—C81.3 (11)C1—C2—C3—C4178.5 (8)
Zn—N1—N2—C8176.2 (6)C13—C12—C11—C101.0 (14)
C6—C7—C2—C1178.7 (7)C15—C10—C11—C120.6 (13)
C8—C7—C2—C10.4 (10)C9—C10—C11—C12179.9 (9)
C6—C7—C2—C30.5 (12)C2—C3—C4—C50.1 (14)
C8—C7—C2—C3179.6 (7)C7—C6—C5—C40.5 (13)
N4—N3—C16—C152.4 (12)C3—C4—C5—C60.4 (14)
Zn—N3—C16—C15175.6 (6)C15—C14—C13—C120.4 (14)
C10—C15—C16—N30.9 (12)C11—C12—C13—C140.9 (15)
C14—C15—C16—N3179.6 (8)N3—N4—C9—C103.9 (14)
N1—N2—C8—C70.3 (12)C15—C10—C9—N42.4 (14)
C2—C7—C8—N21.2 (12)C11—C10—C9—N4178.0 (9)
 

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