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The mol­ecule of the title salt, [Zn(C10H8N2)2(H2O)4](C7H5O5S)2, resides on a centre of symmetry and the coordination geometry of the Zn atom is octa­hedral. Each 4,4'-bipyridine ligand coordinates to the Zn atom in a monodentate fashion and the second N-atom donor of the 4,4'-bipyridine ligand forms a hydrogen bond with a sulfonate O atom. Hydrogen-bonding inter­actions between cations and anions generate a three-dimensional architecture and enhance the stability of the structure.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536805025377/om6255sup1.cif
Contains datablocks I, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536805025377/om6255Isup2.hkl
Contains datablock I

CCDC reference: 283978

Key indicators

  • Single-crystal X-ray study
  • T = 295 K
  • Mean [sigma](C-C) = 0.007 Å
  • R factor = 0.047
  • wR factor = 0.130
  • Data-to-parameter ratio = 12.0

checkCIF/PLATON results

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Alert level B PLAT230_ALERT_2_B Hirshfeld Test Diff for O3 - C11 .. 9.52 su
Alert level C PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ? PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 2.89 Ratio PLAT220_ALERT_2_C Large Non-Solvent N Ueq(max)/Ueq(min) ... 3.24 Ratio PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 2.95 Ratio PLAT220_ALERT_2_C Large Non-Solvent O Ueq(max)/Ueq(min) ... 2.85 Ratio PLAT230_ALERT_2_C Hirshfeld Test Diff for C12 - C17 .. 5.93 su PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C8 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for S1 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C12 PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor .... 2.28 PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor .... 3.07 PLAT341_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ... 7
0 ALERT level A = In general: serious problem 1 ALERT level B = Potentially serious problem 12 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 11 ALERT type 2 Indicator that the structure model may be wrong or deficient 1 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, 2002); cell refinement: SAINT (Bruker, 2002); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEP-3 for Windows (Farrugia, 1997); software used to prepare material for publication: WinGX (Farrugia, 1999).

tetraaquabis(4,4'-bipyridine)zinc(II) bis(4-carboxybenzenesulfonate) top
Crystal data top
[Zn(C10H8N2)2(H2O)4](C7H5O5S)2Z = 1
Mr = 852.14F(000) = 440
Triclinic, P1Dx = 1.570 Mg m3
Hall symbol: -P 1Mo Kα radiation, λ = 0.71073 Å
a = 7.5086 (4) ÅCell parameters from 4470 reflections
b = 7.7202 (4) Åθ = 2.8–27.8°
c = 16.7277 (9) ŵ = 0.87 mm1
α = 92.256 (1)°T = 295 K
β = 93.660 (1)°Block, pale red
γ = 111.039 (1)°0.37 × 0.29 × 0.23 mm
V = 901.16 (8) Å3
Data collection top
Bruker APEX area-detector
diffractometer
3146 independent reflections
Radiation source: fine-focus sealed tube2947 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.014
φ and ω scansθmax = 25.0°, θmin = 2.5°
Absorption correction: multi-scan
(SADABS; Bruker, 2002)
h = 88
Tmin = 0.738, Tmax = 0.824k = 99
6510 measured reflectionsl = 1919
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)] = 0.047Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.130H-atom parameters constrained
S = 1.10 w = 1/[σ2(Fo2) + (0.0639P)2 + 1.2213P]
where P = (Fo2 + 2Fc2)/3
3146 reflections(Δ/σ)max < 0.001
262 parametersΔρmax = 0.53 e Å3
8 restraintsΔρmin = 0.73 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
Zn10.00001.00000.50000.03230 (19)
S10.39463 (11)0.60351 (12)0.37089 (5)0.0371 (2)
N10.1215 (4)0.9183 (4)0.60252 (16)0.0339 (6)
N20.7070 (10)0.7813 (8)0.9210 (4)0.110 (2)
O10.1278 (3)0.7143 (3)0.46230 (14)0.0390 (5)
O20.2484 (4)1.0261 (4)0.43592 (18)0.0518 (7)
O30.2443 (8)0.7113 (8)0.0973 (3)0.132 (2)
O40.0098 (8)0.7235 (7)0.0191 (3)0.129 (2)
H4A0.08220.74160.01560.080*
O50.4154 (5)0.7604 (5)0.42567 (16)0.0667 (9)
O60.2906 (5)0.4237 (5)0.4000 (2)0.0773 (10)
O70.5773 (3)0.6116 (4)0.34489 (15)0.0468 (6)
C10.1188 (5)0.9887 (5)0.6764 (2)0.0408 (8)
H10.04291.05940.68350.049*
C20.2224 (5)0.9622 (5)0.7426 (2)0.0455 (8)
H20.21681.01500.79290.055*
C30.3357 (5)0.8553 (5)0.7334 (2)0.0412 (8)
C40.3325 (5)0.7764 (5)0.6569 (2)0.0430 (8)
H40.40330.70130.64820.052*
C50.2246 (5)0.8097 (5)0.5946 (2)0.0398 (7)
H50.22290.75400.54410.048*
C60.4600 (6)0.8291 (5)0.8006 (2)0.0549 (10)
C70.4091 (9)0.8143 (9)0.8778 (3)0.0892 (17)
H70.29360.82140.89140.107*
C80.5423 (13)0.7872 (11)0.9369 (3)0.115 (3)
H80.50860.77300.98940.138*
C90.6364 (7)0.8190 (7)0.7862 (3)0.0732 (14)
H90.67670.82800.73450.088*
C100.7505 (10)0.7955 (8)0.8491 (5)0.104 (2)
H100.86810.78960.83810.125*
C110.0878 (13)0.7017 (8)0.0861 (4)0.109 (3)
C120.0343 (7)0.6671 (6)0.1538 (3)0.0642 (13)
C130.0401 (6)0.6297 (6)0.2265 (3)0.0615 (11)
H130.16630.61810.23180.074*
C140.0695 (5)0.6090 (6)0.2917 (2)0.0497 (9)
H140.01790.58490.34100.060*
C150.2574 (5)0.6243 (5)0.28403 (19)0.0369 (7)
C160.3346 (6)0.6553 (6)0.2110 (2)0.0524 (9)
H160.45910.66160.20530.063*
C170.2206 (8)0.6773 (7)0.1457 (2)0.0718 (14)
H170.27030.69900.09600.086*
H1A0.213 (5)0.685 (6)0.4235 (17)0.080*
H1B0.167 (6)0.645 (5)0.5006 (17)0.080*
H2A0.325 (4)0.973 (4)0.431 (3)0.080*
H2B0.294 (4)1.141 (2)0.425 (3)0.080*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Zn10.0295 (3)0.0369 (3)0.0317 (3)0.0139 (2)0.0031 (2)0.0074 (2)
S10.0350 (4)0.0468 (5)0.0305 (4)0.0165 (4)0.0028 (3)0.0081 (3)
N10.0308 (13)0.0370 (14)0.0351 (14)0.0142 (11)0.0023 (11)0.0052 (11)
N20.123 (5)0.092 (4)0.105 (4)0.036 (3)0.060 (4)0.017 (3)
O10.0368 (12)0.0390 (12)0.0374 (12)0.0102 (10)0.0049 (10)0.0044 (10)
O20.0436 (14)0.0482 (14)0.0709 (18)0.0215 (12)0.0215 (13)0.0142 (13)
O30.138 (4)0.167 (5)0.113 (4)0.094 (4)0.072 (3)0.002 (3)
O40.184 (5)0.128 (4)0.078 (3)0.072 (4)0.066 (3)0.010 (3)
O50.076 (2)0.101 (2)0.0438 (15)0.0635 (19)0.0167 (14)0.0191 (15)
O60.0642 (19)0.083 (2)0.065 (2)0.0013 (16)0.0073 (15)0.0435 (17)
O70.0394 (13)0.0614 (16)0.0444 (14)0.0263 (12)0.0056 (10)0.0013 (11)
C10.0405 (18)0.0474 (19)0.0391 (18)0.0218 (15)0.0004 (14)0.0031 (15)
C20.051 (2)0.054 (2)0.0329 (17)0.0216 (17)0.0007 (15)0.0011 (15)
C30.0417 (18)0.0416 (18)0.0388 (18)0.0144 (15)0.0070 (14)0.0079 (14)
C40.0457 (19)0.0452 (19)0.0446 (19)0.0258 (16)0.0054 (15)0.0034 (15)
C50.0443 (19)0.0423 (18)0.0350 (17)0.0199 (15)0.0047 (14)0.0011 (14)
C60.065 (3)0.046 (2)0.047 (2)0.0155 (18)0.0210 (19)0.0074 (16)
C70.102 (4)0.117 (5)0.045 (3)0.037 (4)0.012 (3)0.019 (3)
C80.155 (7)0.128 (6)0.046 (3)0.036 (5)0.016 (4)0.021 (3)
C90.063 (3)0.077 (3)0.082 (3)0.033 (2)0.032 (2)0.005 (2)
C100.098 (4)0.088 (4)0.121 (6)0.039 (3)0.065 (4)0.010 (4)
C110.169 (7)0.070 (3)0.075 (4)0.043 (4)0.073 (5)0.009 (3)
C120.075 (3)0.052 (2)0.064 (3)0.028 (2)0.037 (2)0.006 (2)
C130.053 (2)0.070 (3)0.065 (3)0.033 (2)0.025 (2)0.010 (2)
C140.041 (2)0.064 (2)0.046 (2)0.0231 (18)0.0039 (16)0.0006 (17)
C150.0366 (17)0.0404 (17)0.0334 (17)0.0149 (14)0.0051 (13)0.0040 (13)
C160.050 (2)0.071 (3)0.0365 (19)0.0212 (19)0.0015 (16)0.0105 (17)
C170.101 (4)0.076 (3)0.032 (2)0.026 (3)0.005 (2)0.0156 (19)
Geometric parameters (Å, º) top
Zn1—N1i2.114 (3)C3—C41.391 (5)
Zn1—N12.114 (3)C3—C61.481 (5)
Zn1—O1i2.116 (2)C4—C51.368 (5)
Zn1—O12.116 (2)C4—H40.9300
Zn1—O2i2.161 (2)C5—H50.9300
Zn1—O22.161 (2)C6—C71.368 (7)
S1—O51.446 (3)C6—C91.390 (7)
S1—O71.446 (3)C7—C81.435 (9)
S1—O61.449 (3)C7—H70.9300
S1—C151.773 (3)C8—H80.9300
N1—C11.334 (4)C9—C101.374 (6)
N1—C51.338 (4)C9—H90.9300
N2—C101.264 (10)C10—H100.9300
N2—C81.298 (10)C11—C121.504 (6)
O1—H1A0.85 (3)C12—C131.368 (7)
O1—H1B0.85 (3)C12—C171.388 (7)
O2—H2A0.82 (3)C13—C141.374 (5)
O2—H2B0.862 (10)C13—H130.9300
O3—C111.229 (10)C14—C151.387 (5)
O4—C111.287 (10)C14—H140.9300
O4—H4A0.8200C15—C161.378 (5)
C1—C21.377 (5)C16—C171.397 (6)
C1—H10.9300C16—H160.9300
C2—C31.392 (5)C17—H170.9300
C2—H20.9300
N1i—Zn1—N1180.000 (1)C5—C4—H4120.2
N1i—Zn1—O1i87.25 (10)C3—C4—H4120.2
N1—Zn1—O1i92.75 (10)N1—C5—C4123.4 (3)
N1i—Zn1—O192.75 (10)N1—C5—H5118.3
N1—Zn1—O187.25 (10)C4—C5—H5118.3
O1i—Zn1—O1180.0C7—C6—C9117.5 (4)
N1i—Zn1—O2i91.11 (11)C7—C6—C3122.7 (5)
N1—Zn1—O2i88.89 (11)C9—C6—C3119.8 (4)
O1i—Zn1—O2i91.13 (10)C6—C7—C8116.9 (6)
O1—Zn1—O2i88.87 (10)C6—C7—H7121.6
N1i—Zn1—O288.89 (11)C8—C7—H7121.6
N1—Zn1—O291.11 (11)N2—C8—C7123.6 (6)
O1i—Zn1—O288.87 (10)N2—C8—H8118.2
O1—Zn1—O291.13 (10)C7—C8—H8118.2
O2i—Zn1—O2180.000 (1)C10—C9—C6119.2 (6)
O5—S1—O7111.52 (17)C10—C9—H9120.4
O5—S1—O6114.6 (2)C6—C9—H9120.4
O7—S1—O6111.21 (19)N2—C10—C9124.7 (7)
O5—S1—C15106.32 (16)N2—C10—H10117.7
O7—S1—C15106.37 (15)C9—C10—H10117.7
O6—S1—C15106.20 (17)O3—C11—O4125.5 (5)
C1—N1—C5117.0 (3)O3—C11—C12120.9 (7)
C1—N1—Zn1122.1 (2)O4—C11—C12113.5 (8)
C5—N1—Zn1120.5 (2)C13—C12—C17119.2 (4)
C10—N2—C8118.2 (5)C13—C12—C11118.4 (6)
Zn1—O1—H1A117 (3)C17—C12—C11122.4 (6)
Zn1—O1—H1B113 (3)C12—C13—C14120.8 (4)
H1A—O1—H1B110 (4)C12—C13—H13119.6
Zn1—O2—H2A139 (2)C14—C13—H13119.6
Zn1—O2—H2B105 (2)C13—C14—C15119.9 (4)
H2A—O2—H2B112.6 (18)C13—C14—H14120.0
C11—O4—H4A109.5C15—C14—H14120.0
N1—C1—C2123.6 (3)C16—C15—C14120.8 (3)
N1—C1—H1118.2C16—C15—S1121.2 (3)
C2—C1—H1118.2C14—C15—S1118.0 (3)
C1—C2—C3119.2 (3)C15—C16—C17118.2 (4)
C1—C2—H2120.4C15—C16—H16120.9
C3—C2—H2120.4C17—C16—H16120.9
C4—C3—C2117.1 (3)C12—C17—C16121.1 (4)
C4—C3—C6120.3 (3)C12—C17—H17119.4
C2—C3—C6122.6 (3)C16—C17—H17119.4
C5—C4—C3119.7 (3)
O1i—Zn1—N1—C145.9 (3)C6—C7—C8—N21.9 (11)
O1—Zn1—N1—C1134.1 (3)C7—C6—C9—C100.2 (7)
O2i—Zn1—N1—C145.2 (3)C3—C6—C9—C10179.7 (4)
O2—Zn1—N1—C1134.8 (3)C8—N2—C10—C90.8 (11)
O1i—Zn1—N1—C5126.1 (3)C6—C9—C10—N20.2 (9)
O1—Zn1—N1—C553.9 (3)O3—C11—C12—C135.8 (8)
O2i—Zn1—N1—C5142.8 (3)O4—C11—C12—C13175.7 (5)
O2—Zn1—N1—C537.2 (3)O3—C11—C12—C17172.2 (6)
C5—N1—C1—C23.1 (5)O4—C11—C12—C176.3 (7)
Zn1—N1—C1—C2169.1 (3)C17—C12—C13—C142.4 (7)
N1—C1—C2—C30.6 (6)C11—C12—C13—C14175.7 (4)
C1—C2—C3—C41.8 (5)C12—C13—C14—C150.7 (6)
C1—C2—C3—C6176.4 (4)C13—C14—C15—C161.6 (6)
C2—C3—C4—C51.6 (5)C13—C14—C15—S1178.1 (3)
C6—C3—C4—C5176.6 (3)O5—S1—C15—C16114.8 (3)
C1—N1—C5—C43.3 (5)O7—S1—C15—C164.2 (4)
Zn1—N1—C5—C4169.0 (3)O6—S1—C15—C16122.7 (3)
C3—C4—C5—N11.0 (6)O5—S1—C15—C1465.0 (3)
C4—C3—C6—C7145.9 (5)O7—S1—C15—C14176.1 (3)
C2—C3—C6—C735.9 (6)O6—S1—C15—C1457.5 (3)
C4—C3—C6—C934.2 (5)C14—C15—C16—C172.1 (6)
C2—C3—C6—C9143.9 (4)S1—C15—C16—C17177.6 (3)
C9—C6—C7—C80.8 (8)C13—C12—C17—C161.9 (7)
C3—C6—C7—C8179.4 (5)C11—C12—C17—C16176.1 (4)
C10—N2—C8—C71.9 (11)C15—C16—C17—C120.4 (7)
Symmetry code: (i) x, y+2, z+1.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O4—H4A···N2ii0.821.972.776 (6)167
O1—H1A···O7iii0.85 (3)1.89 (4)2.730 (3)174 (4)
O1—H1B···O6iv0.85 (3)1.95 (2)2.748 (4)155 (5)
O2—H2A···O50.82 (3)1.99 (3)2.766 (4)157 (3)
O2—H2B···O6v0.86 (1)2.25 (2)3.059 (4)157 (3)
Symmetry codes: (ii) x1, y, z1; (iii) x1, y, z; (iv) x, y+1, z+1; (v) x, y+1, z.
 

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