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(2,2′-Bi­pyridine-κ2N,N′)(4-hydr­­oxy-2-oxidobenzaldehyde thio­semicar­ba­zon­ato-κ3O2,N1,S)zinc(II)

aDepartment of Chemistry, University of Malaya, 50603 Kuala Lumpur, Malaysia, and bFaculty of Engineering and Science, Universiti Tunku Abdul Rahman, 53300 Kuala Lumpur, Malaysia
*Correspondence e-mail: mjamil@um.edu.my

(Received 23 December 2008; accepted 25 December 2008; online 8 January 2009)

The ZnII atom in the title compound, [Zn(C8H7N3O2S)(C10H8N2)], is N,N′-chelated by the heterocycle and N,O,S-chelated by the doubly deprotonated Schiff base ligand in a distorted square-pyramidal environment. O—H⋯O and N—H⋯N hydrogen bonds link adjacent mol­ecules into a layer structure.

Related literature

For the square-pyramidal 1,10-phenanthroline adduct, which exists as a monohydrated DMSO disolvate, see: Tan et al. (2009[Tan, K. W., Ng, C. H., Maah, M. J. & Ng, S. W. (2009). Acta Cryst. E65, m61-m62.]).

[Scheme 1]

Experimental

Crystal data
  • [Zn(C8H7N3O2S)(C10H8N2)]

  • Mr = 430.78

  • Monoclinic, P 21 /c

  • a = 16.1256 (4) Å

  • b = 7.0478 (2) Å

  • c = 17.6387 (5) Å

  • β = 113.646 (2)°

  • V = 1836.33 (9) Å3

  • Z = 4

  • Mo Kα radiation

  • μ = 1.48 mm−1

  • T = 100 (2) K

  • 0.10 × 0.04 × 0.02 mm

Data collection
  • Bruker SMART APEX diffractometer

  • Absorption correction: multi-scan (SADABS; Sheldrick, 1996[Sheldrick, G. M. (1996). SADABS. University of Göttingen, Germany.]) Tmin = 0.867, Tmax = 0.971

  • 15773 measured reflections

  • 4191 independent reflections

  • 2919 reflections with I > 2σ(I)

  • Rint = 0.086

Refinement
  • R[F2 > 2σ(F2)] = 0.062

  • wR(F2) = 0.195

  • S = 1.04

  • 4191 reflections

  • 245 parameters

  • 24 restraints

  • H-atom parameters constrained

  • Δρmax = 0.88 e Å−3

  • Δρmin = −0.96 e Å−3

Table 1
Hydrogen-bond geometry (Å, °)

D—H⋯A D—H H⋯A DA D—H⋯A
O2—H2⋯O1i 0.84 1.85 2.625 (5) 153
N3—H32⋯N2ii 0.88 2.15 2.936 (7) 148
Symmetry codes: (i) [-x, y-{\script{1\over 2}}, -z+{\script{3\over 2}}]; (ii) [-x+1, y+{\script{1\over 2}}, -z+{\script{3\over 2}}].

Data collection: APEX2 (Bruker, 2007[Bruker (2007). APEX2 and SAINT. Bruker AXS Inc., Madison, Wisconsin, USA.]); cell refinement: SAINT (Bruker, 2007[Bruker (2007). APEX2 and SAINT. Bruker AXS Inc., Madison, Wisconsin, USA.]); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 2008[Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.]); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008[Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.]); molecular graphics: X-SEED (Barbour, 2001[Barbour, L. J. (2001). J. Supramol. Chem. 1, 189-191.]); software used to prepare material for publication: publCIF (Westrip, 2009[Westrip, S. P. (2009). publCIF. In preparation.]).

Supporting information


Related literature top

For the square-pyramidal 1,10-phenanthroline adduct, which exists as a monohydrated DMSO disolvate, see: Tan et al. (2009).

Experimental top

Zinc acetate monohydrate (0.22 g, 1 mmol), 2,4-dihydroxybenzaldehyde thiosemicarbazone (0.21 g, 1 mmol) and 2,2'-bipyridine (0.16 g, 1 mmol) were heated in ethanol (40 ml). The compound that precipitated upon heating for 30 min was collected and recrystallized from DMF.

Refinement top

Hydrogen atoms were placed in calculated positions (C–H 0.95, N–H 0.88, O–H 0.84 Å) and were included in the refinement in the riding model approximation, with U(H) set to 1.2–1.5U(C,N,O).

The four carbon atoms of one of the two rings of the 2,2'-bipyridine molecule showed somewhat large anisotropic temperature factors. These were restrained to be nearly isotropic.

Computing details top

Data collection: APEX2 (Bruker, 2007); cell refinement: SAINT (Bruker, 2007); data reduction: SAINT (Bruker, 2007); program(s) used to solve structure: SHELXS97 (Sheldrick, 2008); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008); molecular graphics: X-SEED (Barbour, 2001); software used to prepare material for publication: publCIF (Westrip, 2009).

Figures top
[Figure 1] Fig. 1. Thermal ellipsoid (Barbour, 2001) plot of Zn(C8H7N3O2S)(C10H8N2) at the 70% probability level. Hydrogen atoms are drawn as spheres of arbitrary radii.
(2,2'-Bipyridine-κ2N,N')(4-hydroxy-2-oxidobenzaldehyde thiosemicarbazonato-κ3O2,N1,S)zinc(II) top
Crystal data top
[Zn(C8H7N3O2S)(C10H8N2)]F(000) = 880
Mr = 430.78Dx = 1.558 Mg m3
Monoclinic, P21/cMo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ybcCell parameters from 3053 reflections
a = 16.1256 (4) Åθ = 2.3–26.2°
b = 7.0478 (2) ŵ = 1.48 mm1
c = 17.6387 (5) ÅT = 100 K
β = 113.646 (2)°Prism, yellow
V = 1836.33 (9) Å30.10 × 0.04 × 0.02 mm
Z = 4
Data collection top
Bruker SMART APEX
diffractometer
4191 independent reflections
Radiation source: fine-focus sealed tube2919 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.086
ω scansθmax = 27.5°, θmin = 1.4°
Absorption correction: multi-scan
(SADABS; Sheldrick, 1996)
h = 2020
Tmin = 0.867, Tmax = 0.971k = 99
15773 measured reflectionsl = 2122
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)] = 0.062Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.195H-atom parameters constrained
S = 1.04 w = 1/[σ2(Fo2) + (0.1071P)2 + 3.3408P]
where P = (Fo2 + 2Fc2)/3
4191 reflections(Δ/σ)max = 0.001
245 parametersΔρmax = 0.88 e Å3
24 restraintsΔρmin = 0.96 e Å3
Crystal data top
[Zn(C8H7N3O2S)(C10H8N2)]V = 1836.33 (9) Å3
Mr = 430.78Z = 4
Monoclinic, P21/cMo Kα radiation
a = 16.1256 (4) ŵ = 1.48 mm1
b = 7.0478 (2) ÅT = 100 K
c = 17.6387 (5) Å0.10 × 0.04 × 0.02 mm
β = 113.646 (2)°
Data collection top
Bruker SMART APEX
diffractometer
4191 independent reflections
Absorption correction: multi-scan
(SADABS; Sheldrick, 1996)
2919 reflections with I > 2σ(I)
Tmin = 0.867, Tmax = 0.971Rint = 0.086
15773 measured reflections
Refinement top
R[F2 > 2σ(F2)] = 0.06224 restraints
wR(F2) = 0.195H-atom parameters constrained
S = 1.04Δρmax = 0.88 e Å3
4191 reflectionsΔρmin = 0.96 e Å3
245 parameters
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Zn10.26010 (4)0.61341 (9)0.78222 (4)0.0186 (2)
S10.35671 (10)0.8297 (2)0.75159 (9)0.0239 (3)
O10.1393 (2)0.4912 (5)0.7423 (2)0.0221 (8)
O20.0804 (3)0.0017 (6)0.6388 (2)0.0238 (8)
H20.09410.03250.67800.036*
N10.2953 (3)0.4436 (7)0.7058 (3)0.0213 (10)
N20.3774 (3)0.4754 (7)0.6981 (3)0.0226 (10)
N30.4867 (3)0.6892 (7)0.7112 (3)0.0276 (11)
H310.51350.60210.69320.033*
H320.51070.80290.72420.033*
N40.3299 (3)0.4781 (7)0.8970 (3)0.0276 (11)
N60.2340 (3)0.7942 (6)0.8656 (3)0.0186 (9)
C10.1130 (4)0.3300 (8)0.7005 (3)0.0198 (11)
C20.0305 (3)0.2459 (8)0.6918 (3)0.0192 (11)
H2A0.00490.30530.71700.023*
C30.0009 (4)0.0790 (8)0.6476 (3)0.0199 (11)
C40.0493 (4)0.0115 (8)0.6105 (3)0.0250 (12)
H40.02760.12480.57980.030*
C50.1305 (4)0.0642 (8)0.6187 (3)0.0246 (12)
H50.16440.00170.59270.030*
C60.1660 (3)0.2315 (7)0.6641 (3)0.0182 (10)
C70.2514 (4)0.2930 (8)0.6672 (3)0.0210 (11)
H70.27880.21800.63880.025*
C80.4083 (4)0.6481 (8)0.7189 (3)0.0233 (12)
C90.3807 (6)0.3222 (11)0.9082 (5)0.0486 (19)
H90.38520.26320.86150.058*
C100.4268 (7)0.2446 (14)0.9857 (5)0.068 (3)
H100.46310.13460.99240.082*
C110.4195 (6)0.3282 (13)1.0529 (5)0.059 (2)
H110.45030.27521.10650.071*
C120.3680 (5)0.4878 (11)1.0429 (4)0.0390 (16)
H120.36280.54801.08900.047*
C130.3235 (4)0.5594 (9)0.9635 (3)0.0246 (12)
C140.2655 (4)0.7348 (8)0.9444 (3)0.0235 (12)
C150.2450 (5)0.8306 (10)1.0037 (4)0.0345 (15)
H150.26720.78611.05920.041*
C160.1917 (5)0.9915 (11)0.9804 (4)0.0429 (18)
H160.17541.05731.01940.051*
C170.1624 (5)1.0556 (9)0.9000 (4)0.0356 (15)
H170.12761.16840.88310.043*
C180.1848 (4)0.9525 (8)0.8448 (4)0.0242 (12)
H180.16430.99610.78930.029*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Zn10.0165 (3)0.0207 (3)0.0182 (3)0.0020 (2)0.0065 (2)0.0029 (2)
S10.0208 (7)0.0196 (7)0.0340 (8)0.0012 (5)0.0139 (6)0.0039 (5)
O10.0178 (19)0.021 (2)0.028 (2)0.0017 (15)0.0101 (16)0.0024 (16)
O20.0186 (19)0.027 (2)0.025 (2)0.0039 (16)0.0079 (16)0.0022 (16)
N10.018 (2)0.026 (2)0.021 (2)0.0014 (19)0.0095 (19)0.0022 (18)
N20.014 (2)0.030 (3)0.024 (2)0.0033 (19)0.0094 (19)0.002 (2)
N30.022 (2)0.025 (2)0.043 (3)0.006 (2)0.021 (2)0.005 (2)
N40.027 (3)0.033 (3)0.024 (2)0.009 (2)0.012 (2)0.012 (2)
N60.016 (2)0.019 (2)0.019 (2)0.0003 (17)0.0052 (18)0.0038 (17)
C10.020 (3)0.019 (3)0.019 (3)0.002 (2)0.007 (2)0.004 (2)
C20.016 (2)0.024 (3)0.018 (2)0.002 (2)0.007 (2)0.002 (2)
C30.015 (2)0.023 (3)0.018 (2)0.001 (2)0.002 (2)0.006 (2)
C40.027 (3)0.026 (3)0.022 (3)0.002 (2)0.010 (2)0.000 (2)
C50.024 (3)0.028 (3)0.023 (3)0.003 (2)0.010 (2)0.003 (2)
C60.018 (3)0.018 (3)0.018 (2)0.002 (2)0.006 (2)0.0031 (19)
C70.022 (3)0.025 (3)0.018 (3)0.000 (2)0.009 (2)0.001 (2)
C80.022 (3)0.026 (3)0.025 (3)0.001 (2)0.013 (2)0.003 (2)
C90.059 (4)0.049 (4)0.048 (4)0.032 (4)0.032 (4)0.022 (3)
C100.085 (6)0.075 (5)0.054 (5)0.054 (5)0.037 (4)0.031 (4)
C110.065 (5)0.076 (5)0.039 (4)0.037 (4)0.024 (4)0.032 (4)
C120.039 (4)0.051 (4)0.032 (3)0.010 (3)0.019 (3)0.015 (3)
C130.020 (3)0.031 (3)0.021 (3)0.000 (2)0.006 (2)0.007 (2)
C140.022 (3)0.027 (3)0.019 (3)0.007 (2)0.005 (2)0.003 (2)
C150.042 (4)0.036 (4)0.021 (3)0.001 (3)0.008 (3)0.007 (2)
C160.053 (5)0.041 (4)0.029 (3)0.004 (3)0.011 (3)0.014 (3)
C170.040 (4)0.028 (3)0.034 (3)0.010 (3)0.010 (3)0.002 (3)
C180.020 (3)0.023 (3)0.023 (3)0.001 (2)0.002 (2)0.001 (2)
Geometric parameters (Å, º) top
Zn1—O11.983 (4)C4—C51.367 (8)
Zn1—N12.045 (5)C4—H40.9500
Zn1—N42.109 (5)C5—C61.412 (8)
Zn1—N62.112 (5)C5—H50.9500
Zn1—S12.3911 (15)C6—C71.423 (7)
S1—C81.746 (6)C7—H70.9500
O1—C11.329 (7)C9—C101.381 (10)
O2—C31.354 (6)C9—H90.9500
O2—H20.8400C10—C111.370 (12)
N1—C71.306 (7)C10—H100.9500
N1—N21.403 (6)C11—C121.367 (10)
N2—C81.310 (7)C11—H110.9500
N3—C81.355 (7)C12—C131.387 (8)
N3—H310.8800C12—H120.9500
N3—H320.8800C13—C141.505 (8)
N4—C91.338 (8)C14—C151.393 (8)
N4—C131.346 (8)C15—C161.382 (10)
N6—C181.333 (7)C15—H150.9500
N6—C141.340 (7)C16—C171.380 (9)
C1—C21.408 (7)C16—H160.9500
C1—C61.437 (7)C17—C181.373 (9)
C2—C31.389 (8)C17—H170.9500
C2—H2A0.9500C18—H180.9500
C3—C41.385 (8)
O1—Zn1—N190.29 (16)C6—C5—H5118.7
O1—Zn1—N4102.37 (18)C5—C6—C7116.2 (5)
N1—Zn1—N4100.70 (19)C5—C6—C1118.6 (5)
O1—Zn1—N693.82 (16)C7—C6—C1125.1 (5)
N1—Zn1—N6175.77 (18)N1—C7—C6125.5 (5)
N4—Zn1—N677.46 (19)N1—C7—H7117.2
O1—Zn1—S1146.42 (12)C6—C7—H7117.2
N1—Zn1—S181.14 (13)N2—C8—N3115.8 (5)
N4—Zn1—S1111.10 (15)N2—C8—S1126.5 (4)
N6—Zn1—S195.92 (13)N3—C8—S1117.6 (4)
C8—S1—Zn192.73 (19)N4—C9—C10121.7 (7)
C1—O1—Zn1128.1 (3)N4—C9—H9119.1
C3—O2—H2109.5C10—C9—H9119.1
C7—N1—N2114.5 (5)C11—C10—C9119.2 (7)
C7—N1—Zn1125.7 (4)C11—C10—H10120.4
N2—N1—Zn1119.5 (3)C9—C10—H10120.4
C8—N2—N1112.9 (5)C10—C11—C12120.0 (7)
C8—N3—H31120.0C10—C11—H11120.0
C8—N3—H32120.0C12—C11—H11120.0
H31—N3—H32120.0C11—C12—C13118.1 (7)
C9—N4—C13118.5 (5)C11—C12—H12121.0
C9—N4—Zn1124.9 (5)C13—C12—H12121.0
C13—N4—Zn1116.5 (4)N4—C13—C12122.4 (6)
C18—N6—C14118.9 (5)N4—C13—C14114.3 (5)
C18—N6—Zn1125.2 (4)C12—C13—C14123.2 (6)
C14—N6—Zn1115.8 (4)N6—C14—C15121.5 (6)
O1—C1—C2119.8 (5)N6—C14—C13115.6 (5)
O1—C1—C6123.2 (5)C15—C14—C13122.9 (5)
C2—C1—C6117.0 (5)C16—C15—C14118.7 (6)
C3—C2—C1122.2 (5)C16—C15—H15120.6
C3—C2—H2A118.9C14—C15—H15120.6
C1—C2—H2A118.9C17—C16—C15119.3 (6)
O2—C3—C4117.3 (5)C17—C16—H16120.3
O2—C3—C2122.4 (5)C15—C16—H16120.3
C4—C3—C2120.3 (5)C18—C17—C16118.5 (6)
C5—C4—C3119.2 (5)C18—C17—H17120.8
C5—C4—H4120.4C16—C17—H17120.8
C3—C4—H4120.4N6—C18—C17123.0 (5)
C4—C5—C6122.6 (5)N6—C18—H18118.5
C4—C5—H5118.7C17—C18—H18118.5
O1—Zn1—S1—C895.8 (3)C4—C5—C6—C12.5 (8)
N1—Zn1—S1—C818.8 (2)O1—C1—C6—C5178.1 (5)
N4—Zn1—S1—C879.3 (2)C2—C1—C6—C53.3 (7)
N6—Zn1—S1—C8158.1 (2)O1—C1—C6—C70.7 (8)
N1—Zn1—O1—C115.3 (4)C2—C1—C6—C7179.2 (5)
N4—Zn1—O1—C185.8 (4)N2—N1—C7—C6178.8 (5)
N6—Zn1—O1—C1163.8 (4)Zn1—N1—C7—C67.3 (8)
S1—Zn1—O1—C189.5 (5)C5—C6—C7—N1180.0 (5)
O1—Zn1—N1—C713.1 (5)C1—C6—C7—N12.5 (9)
N4—Zn1—N1—C789.5 (5)N1—N2—C8—N3178.7 (5)
S1—Zn1—N1—C7160.5 (5)N1—N2—C8—S11.0 (7)
O1—Zn1—N1—N2173.2 (4)Zn1—S1—C8—N217.3 (5)
N4—Zn1—N1—N284.1 (4)Zn1—S1—C8—N3165.0 (4)
S1—Zn1—N1—N225.8 (4)C13—N4—C9—C100.5 (12)
C7—N1—N2—C8163.9 (5)Zn1—N4—C9—C10178.0 (7)
Zn1—N1—N2—C821.8 (6)N4—C9—C10—C110.7 (15)
O1—Zn1—N4—C992.1 (6)C9—C10—C11—C120.8 (16)
N1—Zn1—N4—C90.5 (6)C10—C11—C12—C130.6 (13)
N6—Zn1—N4—C9176.7 (6)C9—N4—C13—C120.3 (10)
S1—Zn1—N4—C985.1 (6)Zn1—N4—C13—C12178.3 (5)
O1—Zn1—N4—C1389.4 (4)C9—N4—C13—C14179.5 (6)
N1—Zn1—N4—C13177.9 (4)Zn1—N4—C13—C140.9 (6)
N6—Zn1—N4—C131.8 (4)C11—C12—C13—N40.4 (10)
S1—Zn1—N4—C1393.4 (4)C11—C12—C13—C14179.5 (7)
O1—Zn1—N6—C1878.4 (4)C18—N6—C14—C152.6 (8)
N4—Zn1—N6—C18179.8 (5)Zn1—N6—C14—C15173.4 (5)
S1—Zn1—N6—C1869.4 (4)C18—N6—C14—C13177.6 (5)
O1—Zn1—N6—C1497.3 (4)Zn1—N6—C14—C136.4 (6)
N4—Zn1—N6—C144.6 (4)N4—C13—C14—N64.9 (7)
S1—Zn1—N6—C14114.9 (4)C12—C13—C14—N6174.3 (6)
Zn1—O1—C1—C2167.2 (4)N4—C13—C14—C15174.9 (6)
Zn1—O1—C1—C611.3 (7)C12—C13—C14—C155.9 (9)
O1—C1—C2—C3179.0 (5)N6—C14—C15—C160.7 (10)
C6—C1—C2—C32.4 (8)C13—C14—C15—C16179.5 (6)
C1—C2—C3—O2179.6 (5)C14—C15—C16—C171.7 (11)
C1—C2—C3—C40.3 (8)C15—C16—C17—C182.3 (11)
O2—C3—C4—C5179.3 (5)C14—N6—C18—C172.0 (9)
C2—C3—C4—C50.7 (8)Zn1—N6—C18—C17173.5 (5)
C3—C4—C5—C60.4 (9)C16—C17—C18—N60.5 (10)
C4—C5—C6—C7179.9 (5)
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O2—H2···O1i0.841.852.625 (5)153
N3—H32···N2ii0.882.152.936 (7)148
Symmetry codes: (i) x, y1/2, z+3/2; (ii) x+1, y+1/2, z+3/2.

Experimental details

Crystal data
Chemical formula[Zn(C8H7N3O2S)(C10H8N2)]
Mr430.78
Crystal system, space groupMonoclinic, P21/c
Temperature (K)100
a, b, c (Å)16.1256 (4), 7.0478 (2), 17.6387 (5)
β (°) 113.646 (2)
V3)1836.33 (9)
Z4
Radiation typeMo Kα
µ (mm1)1.48
Crystal size (mm)0.10 × 0.04 × 0.02
Data collection
DiffractometerBruker SMART APEX
diffractometer
Absorption correctionMulti-scan
(SADABS; Sheldrick, 1996)
Tmin, Tmax0.867, 0.971
No. of measured, independent and
observed [I > 2σ(I)] reflections
15773, 4191, 2919
Rint0.086
(sin θ/λ)max1)0.650
Refinement
R[F2 > 2σ(F2)], wR(F2), S 0.062, 0.195, 1.04
No. of reflections4191
No. of parameters245
No. of restraints24
H-atom treatmentH-atom parameters constrained
Δρmax, Δρmin (e Å3)0.88, 0.96

Computer programs: APEX2 (Bruker, 2007), SAINT (Bruker, 2007), SHELXS97 (Sheldrick, 2008), SHELXL97 (Sheldrick, 2008), X-SEED (Barbour, 2001), publCIF (Westrip, 2009).

Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O2—H2···O1i0.841.852.625 (5)153
N3—H32···N2ii0.882.152.936 (7)148
Symmetry codes: (i) x, y1/2, z+3/2; (ii) x+1, y+1/2, z+3/2.
 

Acknowledgements

The authors thank the Ministry of Science and Technology (grant No. ESc 02-02-11-SF0033) for supporting this study. KWT thanks the Ministry of Higher Education for an SLAI scholarship.

References

First citationBarbour, L. J. (2001). J. Supramol. Chem. 1, 189–191.  CrossRef CAS Google Scholar
First citationBruker (2007). APEX2 and SAINT. Bruker AXS Inc., Madison, Wisconsin, USA.  Google Scholar
First citationSheldrick, G. M. (1996). SADABS. University of Göttingen, Germany.  Google Scholar
First citationSheldrick, G. M. (2008). Acta Cryst. A64, 112–122.  Web of Science CrossRef CAS IUCr Journals Google Scholar
First citationTan, K. W., Ng, C. H., Maah, M. J. & Ng, S. W. (2009). Acta Cryst. E65, m61–m62.  Web of Science CSD CrossRef CAS IUCr Journals Google Scholar
First citationWestrip, S. P. (2009). publCIF. In preparation.  Google Scholar

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