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The title compound, [Zn(C2H3O2)(bipy)2]PF6·H2O, where bipy is 2,2'-bipyridyl (C10H8N2), crystallizes in the triclinic space group P\overline 1 with one independent mol­ecule in a general position. The Zn atom is coordinated by one acetate and two bi­pyridine ligands in an approximate mm2 point-group symmetry. The two Zn-O bond distances are similar to each other, as are the Zn-N bond distances.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536804017489/cv6342sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536804017489/cv6342Isup2.hkl
Contains datablock I

CCDC reference: 248751

Key indicators

  • Single-crystal X-ray study
  • T = 293 K
  • Mean [sigma](C-C) = 0.006 Å
  • R factor = 0.052
  • wR factor = 0.153
  • Data-to-parameter ratio = 12.9

checkCIF/PLATON results

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Alert level C PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ? PLAT125_ALERT_4_C No _symmetry_space_group_name_Hall Given ....... ? PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X) Zn1 - O1 .. 6.01 su PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X) Zn1 - O2 .. 5.90 su PLAT244_ALERT_4_C Low Solvent U(eq) as Compared to Neighbors for P1 PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........ 2 PLAT751_ALERT_4_C Bond Calc 0.85154, Rep 0.851(4) ...... Senseless su O3 -H1O3 1.555 1.555 PLAT751_ALERT_4_C Bond Calc 0.86150, Rep 0.861(4) ...... Senseless su O3 -H2O3 1.555 1.555 PLAT752_ALERT_4_C Angle Calc 106.57, Rep 106.6(5) ...... Senseless su H1O3 -O3 -H2O3 1.555 1.555 1.555 PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 3 H2 O
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 10 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 2 ALERT type 2 Indicator that the structure model may be wrong or deficient 0 ALERT type 3 Indicator that the structure quality may be low 7 ALERT type 4 Improvement, methodology, query or suggestion

Computing details top

Data collection: COLLECT (Nonius, 1999); cell refinement: COLLECT; data reduction: COLLECT; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEP-3 (Farrugia, 1997); software used to prepare material for publication: WinGX (Farrugia, 1999).

acetatobis(2,2'-bipyridil)znic(II) hexafluorphosphate monohydrate top
Crystal data top
[Zn(C2H3O2)(C10H8N2)2]PF6·H2OF(000) = 608
Mr = 599.79Dx = 1.616 Mg m3
Triclinic, P1Melting point: not measured K
a = 8.4489 (4) ÅMo Kα radiation, λ = 0.71073 Å
b = 10.0482 (5) ÅCell parameters from 11273 reflections
c = 14.9191 (8) Åθ = 0.4–27.1°
α = 77.264 (3)°µ = 1.14 mm1
β = 87.306 (3)°T = 293 K
γ = 86.554 (3)°Prism, colorless
V = 1232.44 (11) Å30.15 × 0.13 × 0.09 mm
Z = 2
Data collection top
Nonius KappaCCD
diffractometer
3411 reflections with I > 2σ(I)
Radiation source: fine focus sealed tube, noniusRint = 0.053
Horizonally mounted graphite crystal monochromatorθmax = 25°, θmin = 1.4°
Detector resolution: 9 pixels mm-1h = 810
CCD scansk = 1111
13542 measured reflectionsl = 1717
4308 independent 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)] = 0.052Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.153H atoms treated by a mixture of independent and constrained refinement
S = 1.05 w = 1/[σ2(Fo2) + (0.0986P)2 + 0.1996P]
where P = (Fo2 + 2Fc2)/3
4308 reflections(Δ/σ)max < 0.001
334 parametersΔρmax = 0.55 e Å3
0 restraintsΔρmin = 0.50 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.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
O30.2582 (6)0.1279 (4)0.4022 (3)0.1155 (16)
H1O30.25740.21230.37620.076*
H2O30.32880.09330.37560.076*
Zn10.02308 (5)0.48059 (4)0.24915 (3)0.04602 (19)
N20.0280 (4)0.6352 (3)0.3257 (2)0.0480 (7)
N30.0496 (4)0.3315 (3)0.1664 (2)0.0472 (7)
O20.2047 (3)0.5592 (3)0.19285 (18)0.0558 (7)
N10.1706 (4)0.3873 (3)0.3595 (2)0.0465 (7)
O10.2020 (3)0.4006 (3)0.31807 (19)0.0593 (7)
N40.1729 (4)0.5749 (3)0.1380 (2)0.0463 (7)
C50.1978 (4)0.4652 (4)0.4186 (2)0.0470 (9)
C210.2765 (5)0.4814 (4)0.2556 (3)0.0504 (9)
C60.1214 (4)0.6058 (4)0.3981 (2)0.0471 (9)
C150.1339 (4)0.3693 (4)0.0873 (3)0.0468 (9)
C160.2028 (4)0.5060 (4)0.0711 (2)0.0465 (9)
C140.1543 (6)0.2866 (4)0.0246 (3)0.0590 (10)
H140.21180.31510.03030.071*
C200.2345 (5)0.6992 (4)0.1274 (3)0.0561 (10)
H200.21410.74780.17340.067*
C10.2343 (5)0.2598 (4)0.3744 (3)0.0599 (10)
H10.21550.20560.33330.072*
C40.2888 (5)0.4162 (5)0.4945 (3)0.0629 (11)
H40.30560.47130.53540.075*
C170.2917 (5)0.5593 (4)0.0068 (3)0.0604 (11)
H170.30950.51050.05280.073*
C110.0176 (6)0.2111 (4)0.1839 (3)0.0606 (11)
H110.07770.18560.23810.073*
C20.3270 (6)0.2057 (5)0.4485 (3)0.0718 (13)
H20.370.11660.45720.086*
C190.3251 (6)0.7561 (5)0.0522 (3)0.0661 (12)
H190.36640.84110.04750.079*
C90.0329 (6)0.8563 (5)0.3551 (3)0.0667 (12)
H90.08860.94050.33990.08*
C120.0014 (6)0.1237 (5)0.1252 (3)0.0695 (13)
H120.05010.04070.13940.083*
C70.1410 (6)0.7011 (5)0.4508 (3)0.0667 (12)
H70.2050.67910.50160.08*
C180.3543 (6)0.6858 (5)0.0163 (3)0.0699 (13)
H180.41530.72260.06840.084*
C100.0484 (5)0.7582 (4)0.3047 (3)0.0586 (10)
H100.1140.77810.25460.07*
C220.4547 (5)0.4850 (5)0.2577 (4)0.0800 (15)
H22A0.4920.41820.30960.12*
H22B0.48990.46490.20210.12*
H22C0.49620.57420.26290.12*
C130.0876 (6)0.1601 (5)0.0450 (3)0.0719 (13)
H130.10290.10090.0050.086*
C80.0656 (7)0.8278 (5)0.4277 (4)0.0746 (14)
H80.08130.89370.4610.09*
C30.3548 (6)0.2842 (6)0.5089 (3)0.0765 (14)
H30.41740.24970.55930.092*
P10.48833 (15)0.98960 (12)0.22912 (9)0.0653 (3)
F30.4901 (8)1.0101 (5)0.1225 (3)0.159 (2)
F50.4594 (7)1.1469 (3)0.2179 (3)0.1439 (18)
F60.4846 (7)0.9753 (4)0.3352 (3)0.1494 (19)
F40.6660 (5)1.0158 (7)0.2222 (5)0.201 (3)
F20.5147 (9)0.8324 (4)0.2430 (4)0.178 (2)
F10.3120 (6)0.9666 (7)0.2319 (4)0.195 (3)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
O30.155 (4)0.082 (3)0.115 (3)0.015 (3)0.036 (3)0.024 (2)
Zn10.0471 (3)0.0504 (3)0.0415 (3)0.00399 (19)0.00228 (18)0.01163 (19)
N20.0512 (18)0.0508 (18)0.0412 (17)0.0024 (15)0.0027 (14)0.0085 (13)
N30.0505 (17)0.0477 (17)0.0436 (17)0.0046 (14)0.0013 (14)0.0096 (13)
O20.0533 (16)0.0693 (18)0.0448 (15)0.0071 (14)0.0015 (12)0.0121 (13)
N10.0442 (17)0.0529 (18)0.0421 (17)0.0003 (14)0.0028 (13)0.0115 (14)
O10.0561 (17)0.0657 (17)0.0540 (17)0.0076 (14)0.0085 (13)0.0061 (14)
N40.0476 (17)0.0485 (17)0.0436 (17)0.0056 (14)0.0031 (13)0.0106 (13)
C50.0398 (19)0.060 (2)0.040 (2)0.0041 (17)0.0031 (15)0.0079 (17)
C210.047 (2)0.061 (2)0.047 (2)0.0028 (18)0.0023 (17)0.0200 (19)
C60.047 (2)0.055 (2)0.041 (2)0.0084 (17)0.0050 (16)0.0150 (16)
C150.046 (2)0.051 (2)0.043 (2)0.0011 (17)0.0080 (16)0.0103 (16)
C160.045 (2)0.054 (2)0.042 (2)0.0046 (17)0.0076 (16)0.0100 (16)
C140.076 (3)0.061 (2)0.042 (2)0.009 (2)0.0001 (19)0.0159 (18)
C200.063 (2)0.055 (2)0.052 (2)0.016 (2)0.0025 (19)0.0136 (18)
C10.064 (3)0.055 (2)0.056 (3)0.007 (2)0.005 (2)0.0072 (19)
C40.066 (3)0.079 (3)0.043 (2)0.001 (2)0.0110 (19)0.011 (2)
C170.071 (3)0.067 (3)0.044 (2)0.012 (2)0.0066 (19)0.0146 (19)
C110.073 (3)0.052 (2)0.056 (2)0.015 (2)0.004 (2)0.0071 (19)
C20.076 (3)0.066 (3)0.064 (3)0.016 (2)0.002 (2)0.001 (2)
C190.072 (3)0.062 (3)0.063 (3)0.022 (2)0.001 (2)0.005 (2)
C90.083 (3)0.052 (2)0.065 (3)0.002 (2)0.006 (2)0.017 (2)
C120.089 (3)0.051 (2)0.072 (3)0.019 (2)0.003 (3)0.017 (2)
C70.079 (3)0.071 (3)0.057 (3)0.009 (2)0.007 (2)0.026 (2)
C180.080 (3)0.072 (3)0.054 (3)0.022 (3)0.012 (2)0.005 (2)
C100.065 (3)0.053 (2)0.057 (3)0.006 (2)0.002 (2)0.0118 (19)
C220.048 (3)0.102 (4)0.085 (4)0.004 (3)0.002 (2)0.012 (3)
C130.095 (4)0.064 (3)0.065 (3)0.008 (3)0.004 (3)0.030 (2)
C80.099 (4)0.063 (3)0.071 (3)0.012 (3)0.001 (3)0.034 (2)
C30.071 (3)0.093 (4)0.055 (3)0.016 (3)0.012 (2)0.003 (3)
P10.0671 (7)0.0562 (7)0.0733 (8)0.0084 (6)0.0117 (6)0.0125 (6)
F30.279 (7)0.128 (3)0.082 (3)0.057 (4)0.010 (3)0.033 (2)
F50.251 (6)0.063 (2)0.109 (3)0.003 (3)0.031 (3)0.0100 (19)
F60.267 (6)0.103 (3)0.076 (2)0.032 (3)0.011 (3)0.006 (2)
F40.073 (3)0.272 (7)0.264 (7)0.032 (4)0.006 (4)0.064 (6)
F20.290 (7)0.066 (2)0.178 (5)0.014 (3)0.013 (5)0.033 (3)
F10.086 (3)0.235 (6)0.237 (6)0.054 (4)0.023 (3)0.023 (5)
Geometric parameters (Å, º) top
Zn1—O12.226 (3)C19—C181.371 (7)
Zn1—O22.170 (3)C9—C81.366 (7)
Zn1—N12.125 (3)C9—C101.381 (6)
Zn1—N22.124 (3)C12—C131.374 (7)
Zn1—N32.136 (3)C7—C81.369 (7)
Zn1—N42.122 (3)P1—F11.518 (4)
Zn1—C212.528 (4)P1—F41.535 (5)
N2—C61.337 (5)P1—F21.551 (4)
N2—C101.339 (5)P1—F61.556 (4)
N3—C111.336 (5)P1—F31.558 (4)
N3—C151.342 (5)P1—F51.558 (4)
O2—C211.239 (5)O3—H1O30.851 (4)
N1—C11.335 (5)O3—H2O30.861 (4)
N1—C51.337 (5)C14—H140.9300
O1—C211.259 (5)C20—H200.9300
N4—C161.342 (5)C1—H10.9300
N4—C201.356 (5)C4—H40.9300
C5—C41.380 (5)C17—H170.9300
C5—C61.492 (6)C11—H110.9300
C21—C221.503 (6)C2—H20.9300
C6—C71.389 (6)C19—H190.9300
C15—C141.381 (6)C9—H90.9300
C15—C161.490 (5)C7—H70.9300
C16—C171.376 (5)C18—H180.9300
C14—C131.388 (6)C10—H100.9300
C20—C191.364 (6)C22—H22A0.9600
C1—C21.377 (6)C22—H22B0.9600
C4—C31.383 (7)C22—H22C0.9600
C17—C181.381 (6)C13—H130.9300
C11—C121.367 (6)C8—H80.9300
C2—C31.358 (7)C3—H30.9300
N1—Zn1—O195.68 (11)C11—C12—C13119.2 (4)
N1—Zn1—O2152.55 (12)C8—C7—C6119.6 (4)
N1—Zn1—N277.38 (12)C19—C18—C17118.9 (4)
N1—Zn1—N3100.36 (12)N2—C10—C9122.1 (4)
N1—Zn1—N4107.45 (12)C12—C13—C14118.9 (4)
N2—Zn1—O193.42 (11)C9—C8—C7119.3 (4)
N2—Zn1—O292.27 (12)C2—C3—C4119.1 (4)
N2—Zn1—N3172.44 (12)F1—P1—F4177.7 (4)
N2—Zn1—N496.52 (11)F1—P1—F286.6 (4)
N3—Zn1—O193.98 (11)F4—P1—F294.3 (4)
N3—Zn1—O292.81 (12)F1—P1—F690.8 (3)
N3—Zn1—N477.18 (11)F4—P1—F691.3 (4)
N4—Zn1—O1156.31 (11)F2—P1—F689.8 (3)
N4—Zn1—O298.87 (11)F1—P1—F389.0 (3)
O1—Zn1—O259.19 (10)F4—P1—F388.8 (3)
N4—Zn1—C21127.68 (12)F2—P1—F392.4 (3)
N2—Zn1—C2193.41 (12)F6—P1—F3177.7 (3)
N1—Zn1—C21124.84 (12)F1—P1—F592.7 (4)
N3—Zn1—C2193.76 (12)F4—P1—F586.4 (3)
O2—Zn1—C2129.33 (11)F2—P1—F5178.4 (3)
O1—Zn1—C2129.86 (11)F6—P1—F588.7 (2)
C6—N2—C10119.2 (4)F3—P1—F589.0 (2)
C6—N2—Zn1115.4 (3)H1O3—O3—H2O3106.6 (5)
C10—N2—Zn1125.4 (3)C15—C14—H14120.6
C11—N3—C15118.6 (3)C13—C14—H14120.6
C11—N3—Zn1126.0 (3)N4—C20—H20118.6
C15—N3—Zn1115.2 (2)C19—C20—H20118.6
C21—O2—Zn191.5 (2)N1—C1—H1118.9
C1—N1—C5118.8 (3)C2—C1—H1118.9
C1—N1—Zn1125.7 (3)C5—C4—H4120.4
C5—N1—Zn1115.5 (2)C3—C4—H4120.4
C21—O1—Zn188.5 (2)C16—C17—H17120.2
C16—N4—C20118.0 (3)C18—C17—H17120.2
C16—N4—Zn1115.9 (2)N3—C11—H11118.7
C20—N4—Zn1126.0 (3)C12—C11—H11118.7
N1—C5—C4121.5 (4)C3—C2—H2120.4
N1—C5—C6115.8 (3)C1—C2—H2120.4
C4—C5—C6122.7 (4)C20—C19—H19120.5
O2—C21—O1120.8 (4)C18—C19—H19120.5
O2—C21—C22119.6 (4)C8—C9—H9120.6
O1—C21—C22119.6 (4)C10—C9—H9120.6
O2—C21—Zn159.1 (2)C11—C12—H12120.4
O1—C21—Zn161.7 (2)C13—C12—H12120.4
C22—C21—Zn1178.7 (3)C8—C7—H7120.2
N2—C6—C7120.9 (4)C6—C7—H7120.2
N2—C6—C5115.8 (3)C19—C18—H18120.5
C7—C6—C5123.3 (4)C17—C18—H18120.5
N3—C15—C14121.8 (3)N2—C10—H10119.0
N3—C15—C16115.9 (3)C9—C10—H10119.0
C14—C15—C16122.2 (4)C21—C22—H22A109.5
N4—C16—C17121.6 (3)C21—C22—H22B109.5
N4—C16—C15115.5 (3)H22A—C22—H22B109.5
C17—C16—C15122.9 (4)C21—C22—H22C109.5
C15—C14—C13118.8 (4)H22A—C22—H22C109.5
N4—C20—C19122.8 (4)H22B—C22—H22C109.5
N1—C1—C2122.3 (4)C12—C13—H13120.6
C5—C4—C3119.1 (4)C14—C13—H13120.6
C16—C17—C18119.7 (4)C9—C8—H8120.4
N3—C11—C12122.7 (4)C7—C8—H8120.4
C3—C2—C1119.1 (5)C2—C3—H3120.4
C20—C19—C18119.0 (4)C4—C3—H3120.4
C8—C9—C10118.9 (4)
Comparative bond lengths (Å) for [Zn(OXO)L2]Y complexes top
compoundZn—N1Zn—N2Zn—N3Zn—N4Zn—O1Zn—O2
[Zn(ONO)(bipy)2]NO3a2.077 (9)2.129 (9)2.151 (9)2.092 (9)2.223 (8)2.217 (9)
[Zn(ONO)(bipy)2]ClO4b2.090 (4)2.129 (4)2.135 (4)2.085 (4)2.216 (5)2.197 (5)
[Zn(ac)(bipy)2]Cl4.H2Oc2,131 (4)2.121 (5)2.127 (4)2.129 (4)2.246 (4)2.155 (4)
[Zn(ac)(bipy)2][Mn(dca)3(H2O)]d2.115 (2)2.137 (2)2.121 (2)2.107 (2)2.347 (2)2.120 (1)
[Zn(ac)(bipy)2]PF6.H2Oe2.125 (3)2.124 (3)2.136 (3)2.122 (3)2.226 (3)2.170 (3)
[Zn(ac)(phen)2]BF4f2.091 (3)2.151 (3)2.148 (3)2.119 (3)2.293 (3)2.149 (3)
[Zn(ac)(phen)2]BF4.2H2Og2.116 (2)2.147 (2)2.147 (2)2.116 (2)2.184 (2)2.184 (2)
[Zn(ac)(phen)2]ClO4h2.135 (6)2.143 (6)2.160 (5)2.100 (5)2.296 (5)2.156 (5)
Notes: (a) Walsh et al. (1981); (b) Murphy et al. (2003); (c) Chen, Xu & Mak (1994); (d) Wang et al. (2003); (e) this work; (f) Rodrigues (2004) (g) Fitzgerald et al. (1985); (h) Chen, Xu, Yu & Mak (1994).
Comparative bond angles (°) for [Zn(OXO)L2]Y complexes top
compoundN1—Zn—N2N3—Zn—N4O1—Zn—O2
[Zn(ONO)(bipy)2]NO3a77.9478.5356.5
[Zn(ONO)(bipy)2]ClO4b77.76 (16)77.88 (17)55.80 (18)
[Zn(ac)(bipy)2]Cl4.H2Oc77.2 (2)77.8 (2)59.0 (1)
[Zn(ac)(bipy)2][Mn(dca)3(H2O)]d77.03 (6)78.07 (6)58.29 (5)
[Zn(ac)(bipy)2]PF6.H2O)e77.38 (12)77.18 (11)59.19 (10)
[Zn(ac)(phen)2]BF4f78.94 (12)77.92 (12)58.12 (11)
[Zn(ac)(phen)2]BF4.2H2Og78.4778.4757.2
[Zn(ac)(phen)2]ClO4h78.1 (2)78.6 (2)57.8 (2)
Notes: (a) Walsh et al. (1981); (b) Murphy et al. (2003); (c) Chen, Xu & Mak (1994); (d) Wang et al. (2003); (e) this work; (f) Rodrigues (2004) (g) Fitzgerald et al. (1985); (h) Chen, Xu, Yu & Mak (1994).
 

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