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In the mol­ecule of the title compound, [Zn(C7H5O2)2(C10H8N2)], the Zn(II) atom is bonded to two N atoms from the bipyridyl ligand and four O atoms of two benzoate groups, exhibiting a very distorted octa­hedral geometry.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806041092/hk2130sup1.cif
Contains datablocks I, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536806041092/hk2130Isup2.hkl
Contains datablock I

CCDC reference: 627795

Key indicators

  • Single-crystal X-ray study
  • T = 153 K
  • Mean [sigma](C-C)= 0.015 Å
  • R factor = 0.099
  • wR factor = 0.211
  • Data-to-parameter ratio = 13.5

checkCIF/PLATON results

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No errors found in this datablock

Computing details top

Data collection: XSCANS (Bruker, 2000); cell refinement: XSCANS; data reduction: CrystalClear (Rigaku/MSC, 2000); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: SHELXTL (Bruker, 2000); software used to prepare material for publication: SHELXTL.

(I) top
Crystal data top
[Zn(C7H5O2)2(C10H8N2)]F(000) = 952
Mr = 463.77Dx = 1.454 Mg m3
Monoclinic, P21/nMo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ynCell parameters from 1134 reflections
a = 7.5581 (6) Åθ = 1.7–25.1°
b = 16.5803 (13) ŵ = 1.19 mm1
c = 17.2550 (14) ÅT = 153 K
β = 101.534 (1)°Prism, colorless
V = 2118.7 (3) Å30.40 × 0.30 × 0.20 mm
Z = 4
Data collection top
Bruker SMART CCD area-detector
diffractometer
3768 independent reflections
Radiation source: fine-focus sealed tube2518 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.053
Detector resolution: none pixels mm-1θmax = 25.1°, θmin = 1.7°
φ and ω scansh = 85
Absorption correction: multi-scan
(Blessing, 1995)
k = 1917
Tmin = 0.647, Tmax = 0.796l = 1620
5917 measured reflections
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)] = 0.099Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.211H-atom parameters constrained
S = 1.17 w = 1/[σ2(Fo2) + 18.4286P]
where P = (Fo2 + 2Fc2)/3
3768 reflections(Δ/σ)max < 0.001
280 parametersΔρmax = 0.40 e Å3
0 restraintsΔρmin = 0.71 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
Zn10.82546 (14)0.87902 (7)0.86291 (6)0.0505 (3)
O11.0923 (8)0.8707 (4)0.8152 (4)0.0547 (16)
O20.9277 (8)0.8652 (5)0.7261 (4)0.073 (2)
O30.7782 (8)0.7442 (4)0.8832 (4)0.0594 (18)
O40.5710 (8)0.8312 (4)0.8677 (4)0.0544 (16)
N10.7578 (10)1.0025 (5)0.8641 (5)0.0506 (19)
N20.8147 (10)0.9099 (5)0.9812 (4)0.0511 (19)
C10.7390 (15)1.0458 (7)0.8017 (6)0.069 (3)
H1A0.75951.02120.75220.082*
C20.6902 (15)1.1259 (8)0.8076 (8)0.083 (4)
H2A0.68101.15530.76260.099*
C30.6556 (14)1.1619 (7)0.8806 (8)0.074 (3)
H3A0.61951.21560.88570.089*
C40.6744 (13)1.1179 (7)0.9467 (7)0.067 (3)
H4A0.65161.14130.99670.080*
C50.7289 (11)1.0373 (6)0.9362 (6)0.048 (2)
C60.7583 (12)0.9842 (6)1.0013 (6)0.049 (2)
C70.7318 (13)1.0088 (6)1.0799 (6)0.058 (3)
H7A0.68911.06041.09430.069*
C80.7687 (14)0.9570 (8)1.1353 (7)0.071 (3)
H8A0.75330.97351.18780.085*
C90.8278 (13)0.8817 (8)1.1149 (6)0.067 (3)
H9A0.85240.84591.15290.080*
C100.8512 (13)0.8583 (7)1.0362 (6)0.064 (3)
H10A0.89240.80661.02140.076*
C111.0761 (12)0.8643 (5)0.7431 (5)0.048 (2)
C121.2454 (11)0.8598 (5)0.6826 (5)0.043 (2)
C131.4134 (11)0.8649 (6)0.7026 (5)0.046 (2)
H13A1.42080.86820.75560.056*
C141.5696 (13)0.8651 (7)0.6459 (6)0.067 (3)
H14A1.68110.87050.66040.081*
C151.5589 (14)0.8572 (7)0.5668 (6)0.064 (3)
H15A1.66370.85600.52790.077*
C161.3916 (14)0.8512 (6)0.5459 (6)0.062 (3)
H16A1.38390.84670.49290.074*
C171.2384 (12)0.8516 (5)0.6030 (5)0.049 (2)
H17A1.12690.84640.58850.058*
C180.6204 (13)0.7594 (6)0.8772 (5)0.050 (2)
C190.4896 (11)0.6931 (5)0.8773 (5)0.041 (2)
C200.5328 (13)0.6156 (6)0.8937 (6)0.059 (3)
H20A0.64350.60510.90740.071*
C210.4152 (15)0.5529 (7)0.8903 (7)0.072 (3)
H21A0.44810.50060.90090.086*
C220.2487 (15)0.5670 (6)0.8715 (6)0.065 (3)
H22A0.16910.52450.86980.078*
C230.2020 (13)0.6440 (7)0.8552 (5)0.059 (3)
H23A0.09060.65440.84220.071*
C240.3223 (13)0.7066 (6)0.8584 (5)0.053 (2)
H24A0.28980.75880.84760.063*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Zn10.0456 (6)0.0528 (7)0.0517 (6)0.0040 (6)0.0065 (5)0.0082 (6)
O10.048 (4)0.067 (4)0.047 (4)0.005 (3)0.006 (3)0.009 (3)
O20.032 (3)0.121 (7)0.068 (5)0.001 (4)0.018 (3)0.005 (5)
O30.045 (4)0.063 (4)0.071 (5)0.002 (3)0.014 (3)0.007 (4)
O40.053 (4)0.048 (4)0.063 (4)0.007 (3)0.013 (3)0.004 (3)
N10.046 (4)0.048 (5)0.054 (5)0.003 (4)0.000 (4)0.003 (4)
N20.058 (5)0.045 (5)0.048 (5)0.004 (4)0.004 (4)0.007 (4)
C10.071 (7)0.080 (9)0.056 (6)0.001 (6)0.013 (5)0.018 (6)
C20.070 (8)0.082 (9)0.089 (9)0.006 (7)0.001 (7)0.029 (8)
C30.060 (7)0.053 (7)0.104 (10)0.001 (5)0.003 (7)0.012 (7)
C40.057 (6)0.058 (7)0.080 (7)0.001 (6)0.002 (5)0.013 (6)
C50.029 (4)0.055 (6)0.056 (6)0.007 (4)0.005 (4)0.003 (5)
C60.043 (5)0.050 (6)0.052 (6)0.014 (4)0.007 (4)0.005 (5)
C70.061 (6)0.053 (6)0.057 (6)0.006 (5)0.008 (5)0.011 (5)
C80.066 (7)0.090 (9)0.056 (7)0.011 (7)0.010 (6)0.026 (7)
C90.060 (6)0.093 (9)0.049 (6)0.012 (7)0.014 (5)0.011 (6)
C100.059 (6)0.060 (7)0.070 (7)0.001 (5)0.007 (5)0.003 (6)
C110.048 (5)0.043 (6)0.054 (6)0.005 (4)0.017 (4)0.002 (4)
C120.042 (5)0.045 (5)0.045 (5)0.001 (4)0.012 (4)0.001 (4)
C130.041 (5)0.062 (6)0.036 (5)0.001 (5)0.010 (4)0.001 (4)
C140.046 (6)0.092 (9)0.066 (7)0.002 (6)0.014 (5)0.003 (6)
C150.060 (6)0.089 (9)0.041 (5)0.005 (6)0.001 (5)0.005 (5)
C160.074 (7)0.074 (7)0.038 (5)0.009 (6)0.015 (5)0.005 (5)
C170.050 (6)0.054 (6)0.047 (5)0.001 (4)0.022 (4)0.000 (4)
C180.050 (6)0.057 (6)0.045 (5)0.000 (5)0.013 (4)0.009 (5)
C190.046 (5)0.039 (5)0.040 (5)0.005 (4)0.011 (4)0.004 (4)
C200.055 (6)0.052 (6)0.071 (7)0.001 (5)0.016 (5)0.008 (5)
C210.073 (8)0.047 (6)0.097 (9)0.010 (6)0.019 (7)0.011 (6)
C220.071 (7)0.050 (7)0.074 (7)0.018 (6)0.012 (6)0.011 (6)
C230.051 (6)0.076 (8)0.050 (6)0.017 (5)0.010 (5)0.002 (5)
C240.058 (6)0.055 (6)0.045 (5)0.002 (5)0.011 (4)0.003 (5)
Geometric parameters (Å, º) top
Zn1—O12.025 (6)C10—C91.388 (14)
Zn1—O42.066 (6)C10—H10A0.9300
Zn1—N22.090 (7)C9—H9A0.9300
Zn1—N12.110 (8)C17—C161.362 (13)
Zn1—O32.279 (7)C17—C121.392 (11)
Zn1—O22.344 (7)C17—H17A0.9300
O3—C181.244 (11)C13—C141.374 (12)
O4—C181.267 (11)C13—C121.383 (11)
O1—C111.278 (10)C13—H13A0.9300
O2—C111.216 (10)C12—C111.483 (12)
N1—C11.326 (12)C16—C151.386 (14)
N1—C51.349 (11)C16—H16A0.9300
N2—C61.326 (11)C14—C151.390 (13)
N2—C101.348 (12)C14—H14A0.9300
C5—C41.399 (14)C15—H15A0.9300
C5—C61.480 (13)C21—C201.376 (14)
C4—C31.385 (15)C21—C221.382 (14)
C4—H4A0.9300C21—H21A0.9300
C3—C21.371 (16)C23—C221.369 (14)
C3—H3A0.9300C23—C241.387 (13)
C2—C11.377 (16)C23—H23A0.9300
C2—H2A0.9300C19—C201.370 (13)
C1—H1A0.9300C19—C241.385 (12)
C8—C91.350 (15)C19—C181.479 (12)
C8—C71.355 (15)C20—H20A0.9300
C8—H8A0.9300C24—H24A0.9300
C7—C61.392 (13)C22—H22A0.9300
C7—H7A0.9300
O1—Zn1—O4146.4 (3)C8—C7—C6119.4 (10)
O1—Zn1—N2104.8 (3)C8—C7—H7A120.3
O4—Zn1—N2101.6 (3)C6—C7—H7A120.3
O1—Zn1—N1106.8 (3)N2—C10—C9120.5 (10)
O4—Zn1—N198.7 (3)N2—C10—H10A119.7
N2—Zn1—N177.9 (3)C9—C10—H10A119.7
O1—Zn1—O396.2 (3)N2—C6—C7120.3 (9)
O4—Zn1—O360.1 (2)N2—C6—C5116.3 (8)
N2—Zn1—O396.7 (3)C7—C6—C5123.4 (9)
N1—Zn1—O3156.9 (3)C8—C9—C10119.0 (11)
O1—Zn1—O258.8 (2)C8—C9—H9A120.5
O4—Zn1—O296.9 (2)C10—C9—H9A120.5
N2—Zn1—O2161.5 (3)C16—C17—C12121.4 (8)
N1—Zn1—O297.8 (3)C16—C17—H17A119.3
O3—Zn1—O294.0 (3)C12—C17—H17A119.3
O1—Zn1—C18122.3 (3)C14—C13—C12121.6 (8)
O4—Zn1—C1830.4 (3)C14—C13—H13A119.2
N2—Zn1—C18101.3 (3)C12—C13—H13A119.2
N1—Zn1—C18128.7 (3)C13—C12—C17118.0 (8)
O3—Zn1—C1829.7 (3)C13—C12—C11121.8 (8)
O2—Zn1—C1895.4 (3)C17—C12—C11120.1 (8)
O1—Zn1—C1130.2 (2)C17—C16—C15119.9 (9)
O4—Zn1—C11122.5 (3)C17—C16—H16A120.0
N2—Zn1—C11134.5 (3)C15—C16—H16A120.0
N1—Zn1—C11104.1 (3)C13—C14—C15119.2 (9)
O3—Zn1—C1195.8 (3)C13—C14—H14A120.4
O2—Zn1—C1128.6 (2)C15—C14—H14A120.4
C18—O3—Zn184.9 (6)C16—C15—C14119.9 (9)
C18—O4—Zn194.0 (6)C16—C15—H15A120.1
C11—O1—Zn196.9 (5)C14—C15—H15A120.1
C11—O2—Zn183.8 (6)C20—C21—C22120.6 (10)
C1—N1—C5119.6 (9)C20—C21—H21A119.7
C1—N1—Zn1125.6 (7)C22—C21—H21A119.7
C5—N1—Zn1114.8 (6)C22—C23—C24119.5 (10)
C6—N2—C10120.3 (8)C22—C23—H23A120.3
C6—N2—Zn1115.6 (7)C24—C23—H23A120.3
C10—N2—Zn1124.0 (7)C20—C19—C24117.8 (9)
N1—C5—C4121.2 (10)C20—C19—C18120.7 (8)
N1—C5—C6115.1 (9)C24—C19—C18121.5 (8)
C4—C5—C6123.8 (9)C19—C20—C21121.1 (10)
C3—C4—C5118.2 (11)C19—C20—H20A119.4
C3—C4—H4A120.9C21—C20—H20A119.4
C5—C4—H4A120.9C19—C24—C23121.7 (10)
C2—C3—C4119.7 (11)C19—C24—H24A119.2
C2—C3—H3A120.1C23—C24—H24A119.2
C4—C3—H3A120.1C23—C22—C21119.3 (10)
C3—C2—C1119.1 (12)C23—C22—H22A120.3
C3—C2—H2A120.4C21—C22—H22A120.3
C1—C2—H2A120.4O3—C18—O4120.9 (9)
N1—C1—C2122.2 (11)O3—C18—C19120.1 (9)
N1—C1—H1A118.9O4—C18—C19119.0 (8)
C2—C1—H1A118.9O2—C11—O1120.5 (9)
C9—C8—C7120.4 (10)O2—C11—C12122.6 (8)
C9—C8—H8A119.8O1—C11—C12116.9 (8)
C7—C8—H8A119.8
 

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