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In the title mononuclear zinc(II) complex, [ZnBr2(C12H17BrN2O)], the ZnII atom is four-coordinated by the imine N and phenolate O atoms of the Schiff base ligand, and by two Br atoms, forming a tetra­hedral geometry. In the crystal structure, the mol­ecules are linked through inter­molecular N—H...O hydrogen bonds and weak Br...Br inter­actions, forming a three-dimensional network.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806040967/ci2183sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536806040967/ci2183Isup2.hkl
Contains datablock I

CCDC reference: 627455

Key indicators

  • Single-crystal X-ray study
  • T = 298 K
  • Mean [sigma](C-C) = 0.015 Å
  • R factor = 0.079
  • wR factor = 0.268
  • Data-to-parameter ratio = 19.9

checkCIF/PLATON results

No syntax errors found



Alert level B PLAT232_ALERT_2_B Hirshfeld Test Diff (M-X) Br3 - Zn1 .. 29.57 su
Alert level C RFACR01_ALERT_3_C The value of the weighted R factor is > 0.25 Weighted R factor given 0.268 PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ? PLAT062_ALERT_4_C Rescale T(min) & T(max) by ..................... 0.95 PLAT084_ALERT_2_C High R2 Value .................................. 0.27 PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 2.89 Ratio PLAT222_ALERT_3_C Large Non-Solvent H Ueq(max)/Ueq(min) ... 3.27 Ratio PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for Zn1 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for N2 PLAT341_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ... 15
Alert level G FORMU01_ALERT_1_G There is a discrepancy between the atom counts in the _chemical_formula_sum and _chemical_formula_moiety. This is usually due to the moiety formula being in the wrong format. Atom count from _chemical_formula_sum: C12 H17 Br3 N2 O1 Zn1 Atom count from _chemical_formula_moiety:
0 ALERT level A = In general: serious problem 1 ALERT level B = Potentially serious problem 9 ALERT level C = Check and explain 1 ALERT level G = General alerts; check 2 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 5 ALERT type 2 Indicator that the structure model may be wrong or deficient 3 ALERT type 3 Indicator that the structure quality may be low 1 ALERT type 4 Improvement, methodology, query or suggestion 0 ALERT type 5 Informative message, check

Computing details top

Data collection: SMART (Bruker, 2000); cell refinement: SAINT (Bruker, 2000); data reduction: SAINT; program(s) used to solve structure: SHELXTL (Bruker, 2000); program(s) used to refine structure: SHELXTL; molecular graphics: SHELXTL; software used to prepare material for publication: SHELXTL.

(I) top
Crystal data top
[ZnBr2(C12H17BrN2O)]F(000) = 984
Mr = 510.38Dx = 1.982 Mg m3
Monoclinic, P21/nMo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ynCell parameters from 1515 reflections
a = 7.037 (1) Åθ = 2.4–24.5°
b = 15.039 (2) ŵ = 8.44 mm1
c = 16.170 (2) ÅT = 298 K
β = 92.041 (3)°Plate, colourless
V = 1710.2 (4) Å30.20 × 0.08 × 0.06 mm
Z = 4
Data collection top
Bruker SMART APEX CCD area-detector
diffractometer
3518 independent reflections
Radiation source: fine-focus sealed tube2069 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.072
ω scansθmax = 26.5°, θmin = 1.9°
Absorption correction: multi-scan
(SADABS; Bruker, 2000)
h = 88
Tmin = 0.283, Tmax = 0.631k = 1818
13541 measured reflectionsl = 2019
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)] = 0.079Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.268H atoms treated by a mixture of independent and constrained refinement
S = 1.05 w = 1/[σ2(Fo2) + (0.1484P)2 + 6.3675P]
where P = (Fo2 + 2Fc2)/3
3518 reflections(Δ/σ)max = 0.001
177 parametersΔρmax = 1.07 e Å3
1 restraintΔρmin = 2.26 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
Zn10.25227 (18)0.74403 (9)0.61019 (8)0.0416 (4)
Br10.9658 (2)0.99421 (9)0.84214 (9)0.0584 (5)
Br20.0900 (2)0.61025 (9)0.58752 (9)0.0596 (5)
Br30.1238 (3)0.86920 (15)0.53618 (15)0.1067 (8)
O10.3096 (11)0.7608 (6)0.7276 (5)0.049 (2)
N10.5271 (13)0.7366 (6)0.5799 (5)0.037 (2)
N20.6041 (18)0.8591 (8)0.3299 (7)0.059 (3)
C10.6219 (15)0.8208 (7)0.7023 (6)0.037 (2)
C20.4607 (14)0.8105 (7)0.7522 (6)0.036 (2)
C30.4664 (16)0.8505 (9)0.8268 (8)0.053 (3)
H30.36700.83950.86180.064*
C40.6097 (16)0.9068 (8)0.8548 (7)0.043 (3)
H40.60470.93530.90570.052*
C50.7635 (17)0.9194 (8)0.8029 (7)0.045 (3)
C60.7729 (15)0.8754 (7)0.7315 (7)0.040 (3)
H60.88100.88070.70050.048*
C70.6493 (15)0.7739 (8)0.6244 (7)0.040 (3)
H70.77320.77190.60630.048*
C80.5844 (16)0.6918 (8)0.5030 (6)0.041 (3)
H8A0.72180.68670.50400.050*
H8B0.53220.63210.50180.050*
C90.5214 (16)0.7384 (7)0.4269 (6)0.040 (3)
H9A0.38550.74900.42800.048*
H9B0.54540.70120.37940.048*
C100.6226 (17)0.8251 (8)0.4181 (6)0.043 (3)
H10A0.75600.81760.43370.052*
H10B0.56950.86850.45520.052*
C110.712 (3)0.9462 (11)0.3231 (11)0.104 (7)
H11A0.74650.95520.26670.157*
H11B0.82550.94390.35800.157*
H11C0.63360.99440.34020.157*
C120.402 (2)0.8725 (12)0.3032 (11)0.082 (5)
H12A0.34350.91290.34040.122*
H12B0.33690.81650.30350.122*
H12C0.39610.89680.24820.122*
H20.689 (16)0.830 (9)0.300 (8)0.080*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Zn10.0336 (7)0.0527 (9)0.0387 (7)0.0029 (6)0.0054 (5)0.0014 (6)
Br10.0608 (9)0.0527 (8)0.0617 (9)0.0156 (6)0.0011 (6)0.0087 (6)
Br20.0595 (8)0.0585 (9)0.0606 (9)0.0136 (6)0.0027 (6)0.0019 (6)
Br30.0938 (15)0.1062 (16)0.1200 (18)0.0158 (11)0.0028 (12)0.0044 (12)
O10.045 (5)0.065 (5)0.040 (4)0.015 (4)0.020 (4)0.007 (4)
N10.034 (5)0.043 (5)0.035 (5)0.003 (4)0.008 (4)0.000 (4)
N20.075 (8)0.056 (7)0.046 (7)0.011 (6)0.010 (5)0.006 (5)
C10.038 (6)0.041 (6)0.032 (5)0.004 (5)0.014 (4)0.002 (5)
C20.031 (5)0.043 (6)0.033 (6)0.001 (5)0.009 (4)0.003 (5)
C30.035 (6)0.075 (9)0.052 (7)0.012 (6)0.025 (5)0.015 (6)
C40.052 (7)0.041 (6)0.037 (6)0.003 (5)0.014 (5)0.012 (5)
C50.046 (7)0.039 (6)0.048 (7)0.003 (5)0.000 (5)0.005 (5)
C60.034 (6)0.051 (7)0.037 (6)0.003 (5)0.015 (5)0.000 (5)
C70.028 (5)0.053 (7)0.038 (6)0.000 (5)0.008 (5)0.003 (5)
C80.042 (6)0.049 (7)0.034 (6)0.001 (5)0.007 (5)0.008 (5)
C90.035 (6)0.052 (7)0.032 (6)0.001 (5)0.008 (4)0.004 (5)
C100.056 (7)0.054 (7)0.020 (5)0.011 (6)0.007 (5)0.003 (5)
C110.17 (2)0.073 (11)0.068 (11)0.055 (12)0.009 (12)0.021 (9)
C120.078 (11)0.091 (12)0.077 (11)0.027 (9)0.022 (9)0.011 (9)
Geometric parameters (Å, º) top
Zn1—O11.943 (8)C4—H40.93
Zn1—N12.015 (9)C5—C61.334 (15)
Zn1—Br22.336 (3)C6—H60.93
Zn1—Br32.391 (3)C7—H70.93
Br1—C51.906 (12)C8—C91.470 (15)
O1—C21.349 (13)C8—H8A0.97
N1—C71.236 (14)C8—H8B0.97
N1—C81.483 (13)C9—C101.496 (15)
N2—C121.48 (2)C9—H9A0.97
N2—C101.517 (14)C9—H9B0.97
N2—C111.521 (18)C10—H10A0.97
N2—H20.90 (12)C10—H10B0.97
C1—C61.410 (15)C11—H11A0.96
C1—C21.424 (14)C11—H11B0.96
C1—C71.463 (15)C11—H11C0.96
C2—C31.347 (15)C12—H12A0.96
C3—C41.381 (17)C12—H12B0.96
C3—H30.93C12—H12C0.96
C4—C51.406 (16)
O1—Zn1—N194.4 (3)N1—C7—C1127.6 (10)
O1—Zn1—Br2110.4 (2)N1—C7—H7116.2
N1—Zn1—Br2112.5 (3)C1—C7—H7116.2
O1—Zn1—Br3116.7 (3)C9—C8—N1113.7 (9)
N1—Zn1—Br3105.7 (3)C9—C8—H8A108.8
Br2—Zn1—Br3115.19 (9)N1—C8—H8A108.8
C2—O1—Zn1119.7 (6)C9—C8—H8B108.8
C7—N1—C8119.4 (9)N1—C8—H8B108.8
C7—N1—Zn1119.1 (7)H8A—C8—H8B107.7
C8—N1—Zn1121.4 (7)C8—C9—C10111.4 (9)
C12—N2—C10111.7 (11)C8—C9—H9A109.4
C12—N2—C11109.8 (13)C10—C9—H9A109.4
C10—N2—C11109.4 (11)C8—C9—H9B109.4
C12—N2—H2124 (10)C10—C9—H9B109.4
C10—N2—H2108 (10)H9A—C9—H9B108.0
C11—N2—H292 (10)C9—C10—N2111.0 (9)
C6—C1—C2118.7 (9)C9—C10—H10A109.4
C6—C1—C7116.6 (9)N2—C10—H10A109.4
C2—C1—C7124.6 (10)C9—C10—H10B109.4
C3—C2—O1120.7 (9)N2—C10—H10B109.4
C3—C2—C1117.3 (10)H10A—C10—H10B108.0
O1—C2—C1121.9 (9)N2—C11—H11A109.5
C2—C3—C4124.4 (10)N2—C11—H11B109.5
C2—C3—H3117.8H11A—C11—H11B109.5
C4—C3—H3117.8N2—C11—H11C109.5
C3—C4—C5117.1 (10)H11A—C11—H11C109.5
C3—C4—H4121.5H11B—C11—H11C109.5
C5—C4—H4121.5N2—C12—H12A109.5
C6—C5—C4120.9 (11)N2—C12—H12B109.5
C6—C5—Br1121.5 (9)H12A—C12—H12B109.5
C4—C5—Br1117.5 (8)N2—C12—H12C109.5
C5—C6—C1121.2 (10)H12A—C12—H12C109.5
C5—C6—H6119.4H12B—C12—H12C109.5
C1—C6—H6119.4
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
N2—H2···O1i0.90 (12)2.01 (13)2.872 (14)162 (14)
Symmetry code: (i) x+1/2, y+3/2, z1/2.
 

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