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The Zn atom in the polymeric [Zn(C7H6NO2S)2]n chain of the title compound lies on a twofold axis. It is covalently bonded to the carboxyl O atoms of two ligands and datively bonded to the pyridyl N atoms of two other ligands in a tetrahedral environment.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536803026928/tk6144sup1.cif
Contains datablocks I, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536803026928/tk6144Isup2.hkl
Contains datablock I

CCDC reference: 227776

Key indicators

  • Single-crystal X-ray study
  • T = 298 K
  • Mean [sigma](C-C) = 0.005 Å
  • R factor = 0.046
  • wR factor = 0.109
  • Data-to-parameter ratio = 16.4

checkCIF/PLATON results

No syntax errors found



Alert level A ABSTM02_ALERT_3_A The ratio of expected to reported Tmax/Tmin(RR') is < 0.50 Tmin and Tmax reported: 0.052 0.723 Tmin' and Tmax expected: 0.554 0.723 RR' = 0.094 Please check that your absorption correction is appropriate. PLAT061_ALERT_3_A Tmax/Tmin Range Test RR' too Large ............. 0.09
Alert level B CELLV02_ALERT_1_B The supplied cell volume s.u. differs from that calculated from the cell parameter s.u.'s by > 4 Calculated cell volume su = 7.06 Cell volume su given = 2.00
Alert level C PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low ....... 0.99 PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ? PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density .... 2.22 PLAT127_ALERT_1_C Implicit Hall Symbol Inconsistent with Expl .... -C 2/c PLAT152_ALERT_1_C Supplied and Calc Volume s.u. Inconsistent ..... ?
2 ALERT level A = In general: serious problem 1 ALERT level B = Potentially serious problem 5 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 4 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 1 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 0 ALERT type 4 Improvement, methodology, query or suggestion

Computing details top

Data collection: SMART (Bruker, 2001); cell refinement: SMART; data reduction: SAINT (Bruker, 2001); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEPII (Johnson, 1976); software used to prepare material for publication: SHELXL97.

Bis(4-pyridylthioacetato)zinc(II) top
Crystal data top
[Zn(C7H6NO2S)2]F(000) = 816
Mr = 401.75Dx = 1.655 Mg m3
Monoclinic, C2/cMo Kα radiation, λ = 0.71073 Å
Hall symbol: -C 2/cCell parameters from 2658 reflections
a = 14.968 (1) Åθ = 3.4–27.0°
b = 8.450 (1) ŵ = 1.80 mm1
c = 14.084 (1) ÅT = 298 K
β = 115.19 (5)°Prism, colourless
V = 1612.0 (2) Å30.32 × 0.26 × 0.18 mm
Z = 4
Data collection top
Bruker SMART CCD area-detector
diffractometer
1726 independent reflections
Radiation source: fine-focus sealed tube1126 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.069
φ and ω scansθmax = 27.0°, θmin = 2.8°
Absorption correction: multi-scan
(SADABS; Sheldrick, 1996)
h = 1118
Tmin = 0.059, Tmax = 0.816k = 109
4426 measured reflectionsl = 1716
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)] = 0.046Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.109H-atom parameters constrained
S = 0.83 w = 1/[σ2(Fo2) + (0.052P)2]
where P = (Fo2 + 2Fc2)/3
1726 reflections(Δ/σ)max = 0.001
105 parametersΔρmax = 0.89 e Å3
0 restraintsΔρmin = 0.40 e Å3
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Zn10.00000.05882 (7)0.25000.0501 (2)
S10.3441 (1)0.0177 (1)0.3339 (1)0.0517 (3)
O10.1215 (2)0.0251 (4)0.2518 (2)0.064 (1)
O20.1271 (2)0.1553 (4)0.3899 (2)0.080 (1)
N10.4531 (2)0.2935 (3)0.6234 (2)0.048 (1)
C10.1635 (3)0.1134 (5)0.3316 (3)0.053 (1)
C20.2674 (2)0.1682 (4)0.3523 (3)0.051 (1)
C30.3815 (2)0.0987 (4)0.4464 (2)0.042 (1)
C40.3516 (3)0.0798 (5)0.5260 (3)0.056 (1)
C50.3879 (3)0.1774 (5)0.6100 (3)0.061 (1)
C60.4825 (3)0.3097 (4)0.5465 (3)0.051 (1)
C70.4489 (2)0.2186 (4)0.4587 (3)0.046 (1)
H210.26210.25620.30590.061*
H220.29990.20680.42380.061*
H40.30690.00070.52190.067*
H50.36610.16290.66220.073*
H60.52860.38790.55360.061*
H70.47090.23660.40700.055*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Zn10.0322 (3)0.0571 (4)0.0546 (4)0.0000.0124 (3)0.000
S10.0423 (6)0.0644 (7)0.0481 (5)0.0038 (4)0.0188 (4)0.0026 (4)
O10.039 (2)0.091 (2)0.056 (2)0.020 (1)0.013 (1)0.001 (2)
O20.055 (2)0.091 (2)0.103 (2)0.001 (2)0.041 (2)0.021 (2)
N10.034 (2)0.054 (2)0.054 (2)0.001 (1)0.017 (1)0.003 (1)
C10.036 (2)0.053 (2)0.058 (2)0.003 (2)0.009 (2)0.013 (2)
C20.041 (2)0.049 (2)0.058 (2)0.001 (2)0.015 (2)0.008 (2)
C30.028 (2)0.051 (2)0.045 (2)0.008 (1)0.014 (2)0.006 (2)
C40.053 (2)0.065 (3)0.057 (2)0.021 (2)0.031 (2)0.007 (2)
C50.060 (3)0.076 (3)0.057 (2)0.020 (2)0.035 (2)0.008 (2)
C60.036 (2)0.051 (2)0.061 (2)0.002 (2)0.018 (2)0.013 (2)
C70.036 (2)0.057 (2)0.048 (2)0.002 (2)0.021 (2)0.011 (2)
Geometric parameters (Å, º) top
Zn1—O11.942 (2)C3—C71.388 (4)
Zn1—O1i1.942 (2)C3—C41.383 (4)
Zn1—N1ii2.040 (3)C4—C51.352 (5)
Zn1—N1iii2.040 (3)C6—C71.359 (5)
S1—C31.742 (3)C2—H210.97
S1—C21.803 (4)C2—H220.97
O1—C11.270 (4)C4—H40.93
O2—C11.216 (4)C5—H50.93
N1—C51.339 (4)C6—H60.93
N1—C61.338 (4)C7—H70.93
C1—C21.528 (5)
O1—Zn1—O1i137.2 (2)C5—C4—C3119.4 (3)
O1—Zn1—N1ii101.9 (1)N1—C5—C4124.6 (3)
O1—Zn1—N1iii103.9 (1)N1—C6—C7123.9 (3)
O1i—Zn1—N1iii101.9 (1)C6—C7—C3119.7 (3)
O1i—Zn1—N1ii103.9 (1)C1—C2—H21108.6
N1ii—Zn1—N1iii104.6 (2)S1—C2—H21108.6
C3—S1—C2104.2 (2)C1—C2—H22108.6
C1—O1—Zn1109.5 (2)S1—C2—H22108.6
C5—N1—C6115.5 (3)H21—C2—H22107.6
C5—N1—Zn1iii122.0 (2)C5—C4—H4120.3
C6—N1—Zn1iii122.4 (2)C3—C4—H4120.3
O2—C1—O1125.1 (4)N1—C5—H5117.7
O2—C1—C2119.7 (4)C4—C5—H5117.7
O1—C1—C2115.2 (4)N1—C6—H6118.1
C1—C2—S1114.7 (3)C7—C6—H6118.1
C7—C3—C4116.9 (3)C6—C7—H7120.2
C7—C3—S1117.5 (3)C3—C7—H7120.2
C4—C3—S1125.6 (3)
O1i—Zn1—O1—C157.9 (2)C7—C3—C4—C50.4 (5)
N1iii—Zn1—O1—C167.5 (3)S1—C3—C4—C5178.9 (3)
N1ii—Zn1—O1—C1176.0 (2)C6—N1—C5—C40.1 (6)
Zn1—O1—C1—O28.8 (5)Zn1iii—N1—C5—C4177.5 (3)
Zn1—O1—C1—C2171.3 (2)C3—C4—C5—N10.6 (6)
O2—C1—C2—S1138.4 (3)C5—N1—C6—C71.1 (5)
O1—C1—C2—S141.6 (4)Zn1iii—N1—C6—C7176.5 (2)
C3—S1—C2—C177.4 (3)N1—C6—C7—C31.3 (5)
C2—S1—C3—C7174.9 (3)C4—C3—C7—C60.5 (5)
C2—S1—C3—C43.6 (4)S1—C3—C7—C6178.1 (2)
Symmetry codes: (i) x, y, z+1/2; (ii) x1/2, y+1/2, z1/2; (iii) x+1/2, y+1/2, z+1.
 

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