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The title compound, {[Cd2(CH3COO)4(C10H8N2)2]·H2O}n, is a new metal-organic framework structure. The cadmium(II) ion has a distorted octa­hedral geometry. One of the acetate anions is coordinated to the metal atom in a bidentate chelating mode, whereas the other two anions act as bridges between adjacent CdII ions. The bipyridine ligands link the cadmium(II) ions, forming a ribbon structure. There is a centre of symmetry midway between the Cd atoms and a twofold rotation axis relating the pyridyl rings, and the water molecule also lies on a twofold rotation axis.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S160053680504314X/ci6730sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S160053680504314X/ci6730Isup2.hkl
Contains datablock I

CCDC reference: 298390

Key indicators

  • Single-crystal X-ray study
  • T = 294 K
  • Mean [sigma](C-C) = 0.004 Å
  • R factor = 0.026
  • wR factor = 0.066
  • Data-to-parameter ratio = 16.2

checkCIF/PLATON results

No syntax errors found



Alert level B PLAT220_ALERT_2_B Large Non-Solvent C Ueq(max)/Ueq(min) ... 3.54 Ratio PLAT222_ALERT_3_B Large Non-Solvent H Ueq(max)/Ueq(min) ... 4.05 Ratio PLAT241_ALERT_2_B Check High Ueq as Compared to Neighbors for O4 PLAT242_ALERT_2_B Check Low Ueq as Compared to Neighbors for C13
Alert level C ABSTM02_ALERT_3_C The ratio of expected to reported Tmax/Tmin(RR') is < 0.90 Tmin and Tmax reported: 0.651 0.844 Tmin(prime) and Tmax expected: 0.727 0.844 RR(prime) = 0.895 Please check that your absorption correction is appropriate. PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ? PLAT061_ALERT_3_C Tmax/Tmin Range Test RR' too Large ............. 0.88 PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for O1 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for Cd1
0 ALERT level A = In general: serious problem 4 ALERT level B = Potentially serious problem 5 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 5 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, 2000); cell refinement: SAINT (Bruker, 2000); data reduction: SAINT; 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.

catena-poly[[[di-µ-acetato-1κ2O:2κ2O'-bis[(acetato- κ2O,O')cadmium(II)]]-di-µ-4,4'-bipyridine-1κN:1'κN';2κN:2'κN'] monohydrate] top
Crystal data top
[Cd2(C2H3O2)4(C10H8N2)2]·H2OF(000) = 1576
Mr = 791.36Dx = 1.680 Mg m3
Monoclinic, C2/cMo Kα radiation, λ = 0.71073 Å
Hall symbol: -C 2ycCell parameters from 4745 reflections
a = 13.5069 (16) Åθ = 2.3–26.3°
b = 11.8393 (14) ŵ = 1.42 mm1
c = 19.570 (2) ÅT = 294 K
β = 91.595 (2)°Block, colourless
V = 3128.3 (6) Å30.22 × 0.18 × 0.12 mm
Z = 4
Data collection top
Bruker SMART 1000 CCD area-detector
diffractometer
3179 independent reflections
Radiation source: fine-focus sealed tube2644 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.023
φ and ω scansθmax = 26.3°, θmin = 2.1°
Absorption correction: multi-scan
(SADABS; Bruker, 2000)
h = 1615
Tmin = 0.651, Tmax = 0.844k = 1414
8593 measured reflectionsl = 2416
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)] = 0.026Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.066H-atom parameters constrained
S = 1.13 w = 1/[σ2(Fo2) + (0.0298P)2 + 1.454P]
where P = (Fo2 + 2Fc2)/3
3179 reflections(Δ/σ)max = 0.003
196 parametersΔρmax = 0.39 e Å3
7 restraintsΔρmin = 0.57 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
Cd10.361587 (14)0.261628 (16)0.436865 (9)0.03581 (8)
O10.46488 (19)0.12487 (19)0.38714 (13)0.0694 (7)
O20.50050 (17)0.30036 (19)0.36705 (12)0.0604 (6)
O30.33853 (17)0.45491 (17)0.44932 (11)0.0547 (6)
O40.24072 (19)0.3737 (3)0.51944 (15)0.0896 (10)
N10.25343 (17)0.26728 (19)0.34155 (12)0.0390 (5)
N20.04043 (18)0.25185 (19)0.03632 (12)0.0409 (6)
C10.2013 (2)0.1756 (2)0.32236 (14)0.0401 (6)
H10.20490.11190.35010.048*
C20.14278 (19)0.1710 (2)0.26392 (13)0.0370 (6)
H20.10790.10550.25290.044*
C30.1359 (2)0.2649 (2)0.22110 (14)0.0336 (6)
C40.1890 (2)0.3602 (2)0.24127 (14)0.0422 (7)
H40.18600.42540.21480.051*
C50.2463 (2)0.3579 (2)0.30093 (14)0.0449 (7)
H50.28170.42240.31340.054*
C60.0752 (2)0.2618 (2)0.15718 (14)0.0344 (6)
C70.0617 (2)0.1613 (3)0.12142 (15)0.0474 (8)
H70.09120.09510.13750.057*
C80.0046 (2)0.1604 (3)0.06229 (15)0.0498 (8)
H80.00320.09230.03910.060*
C90.0267 (2)0.3484 (3)0.07039 (15)0.0446 (7)
H90.05690.41340.05310.054*
C100.0298 (2)0.3570 (2)0.12989 (15)0.0424 (7)
H100.03730.42650.15160.051*
C110.5189 (3)0.1973 (3)0.36134 (17)0.0542 (8)
C120.6080 (3)0.1607 (4)0.3227 (2)0.0993 (16)
H12A0.62910.08750.33850.149*
H12B0.66060.21410.33020.149*
H12C0.59110.15700.27480.149*
C130.2759 (2)0.4611 (3)0.49422 (15)0.0487 (8)
C140.2465 (4)0.5740 (5)0.5199 (3)0.119 (2)
H14A0.30390.61280.53780.178*
H14B0.19940.56500.55530.178*
H14C0.21710.61710.48300.178*
O51.00000.9433 (2)0.25000.0665 (9)
H5A1.00200.90660.28660.080*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Cd10.03397 (12)0.04627 (14)0.02703 (12)0.00666 (9)0.00193 (8)0.00197 (8)
O10.0805 (17)0.0471 (13)0.0823 (18)0.0007 (12)0.0340 (14)0.0027 (12)
O20.0668 (15)0.0477 (13)0.0680 (15)0.0009 (11)0.0241 (12)0.0035 (11)
O30.0701 (15)0.0462 (12)0.0484 (13)0.0091 (10)0.0161 (11)0.0008 (9)
O40.0653 (17)0.121 (3)0.0812 (19)0.0443 (16)0.0118 (14)0.0499 (18)
N10.0398 (13)0.0460 (13)0.0307 (12)0.0061 (10)0.0065 (10)0.0019 (10)
N20.0375 (13)0.0517 (15)0.0333 (13)0.0067 (10)0.0058 (10)0.0044 (10)
C10.0421 (16)0.0423 (16)0.0358 (15)0.0044 (12)0.0035 (12)0.0024 (12)
C20.0364 (15)0.0381 (15)0.0364 (15)0.0060 (11)0.0034 (12)0.0021 (11)
C30.0319 (13)0.0394 (14)0.0294 (14)0.0022 (11)0.0004 (11)0.0049 (11)
C40.0477 (17)0.0424 (16)0.0361 (16)0.0094 (13)0.0059 (13)0.0033 (12)
C50.0498 (17)0.0451 (17)0.0393 (16)0.0167 (13)0.0088 (13)0.0003 (13)
C60.0301 (13)0.0425 (15)0.0305 (14)0.0015 (11)0.0002 (11)0.0026 (11)
C70.0510 (18)0.0465 (17)0.0438 (17)0.0198 (14)0.0161 (14)0.0144 (13)
C80.0545 (19)0.0518 (18)0.0421 (17)0.0167 (15)0.0167 (14)0.0177 (14)
C90.0454 (17)0.0438 (17)0.0440 (17)0.0028 (13)0.0095 (13)0.0041 (13)
C100.0472 (17)0.0381 (15)0.0414 (16)0.0002 (12)0.0077 (13)0.0028 (12)
C110.0542 (19)0.059 (2)0.0502 (19)0.0099 (16)0.0101 (15)0.0037 (16)
C120.092 (3)0.094 (3)0.116 (4)0.025 (3)0.058 (3)0.015 (3)
C130.0464 (18)0.059 (2)0.0400 (18)0.0105 (15)0.0061 (15)0.0095 (14)
C140.135 (5)0.113 (4)0.110 (4)0.038 (3)0.034 (3)0.032 (3)
O50.102 (3)0.0365 (17)0.061 (2)0.0000.0001 (19)0.000
Geometric parameters (Å, º) top
Cd1—O4i2.296 (2)C3—C61.476 (4)
Cd1—O32.323 (2)C4—C51.384 (4)
Cd1—N2ii2.329 (2)C4—H40.93
Cd1—N12.338 (2)C5—H50.93
Cd1—O12.364 (2)C6—C101.383 (4)
Cd1—O22.396 (2)C6—C71.390 (4)
Cd1—C112.731 (3)C7—C81.373 (4)
O1—C111.242 (4)C7—H70.93
O2—C111.251 (4)C8—H80.93
O3—C131.238 (4)C9—C101.378 (4)
O4—C131.246 (4)C9—H90.93
O4—Cd1i2.296 (2)C10—H100.93
N1—C51.337 (4)C11—C121.502 (5)
N1—C11.342 (3)C12—H12A0.96
N2—C91.333 (4)C12—H12B0.96
N2—C81.336 (4)C12—H12C0.96
N2—Cd1iii2.328 (2)C13—C141.486 (6)
C1—C21.373 (4)C14—H14A0.96
C1—H10.93C14—H14B0.96
C2—C31.394 (4)C14—H14C0.96
C2—H20.93O5—H5A0.84
C3—C41.388 (4)
O4i—Cd1—O3124.35 (10)C5—C4—H4120.1
O4i—Cd1—N2ii88.56 (8)C3—C4—H4120.1
O3—Cd1—N2ii93.13 (8)N1—C5—C4123.1 (3)
O4i—Cd1—N187.01 (8)N1—C5—H5118.4
O3—Cd1—N188.45 (8)C4—C5—H5118.4
N2ii—Cd1—N1175.43 (8)C10—C6—C7116.9 (3)
O4i—Cd1—O192.50 (12)C10—C6—C3122.5 (2)
O3—Cd1—O1143.14 (8)C7—C6—C3120.6 (2)
N2ii—Cd1—O188.22 (9)C8—C7—C6119.6 (3)
N1—Cd1—O193.10 (9)C8—C7—H7120.2
O4i—Cd1—O2146.60 (11)C6—C7—H7120.2
O3—Cd1—O288.90 (8)N2—C8—C7123.6 (3)
N2ii—Cd1—O293.09 (9)N2—C8—H8118.2
N1—Cd1—O291.23 (9)C7—C8—H8118.2
O1—Cd1—O254.26 (7)N2—C9—C10123.5 (3)
O4i—Cd1—C11119.50 (12)N2—C9—H9118.3
O3—Cd1—C11116.12 (9)C10—C9—H9118.3
N2ii—Cd1—C1190.03 (10)C9—C10—C6119.7 (3)
N1—Cd1—C1193.13 (9)C9—C10—H10120.1
O1—Cd1—C1127.02 (9)C6—C10—H10120.1
O2—Cd1—C1127.26 (9)O1—C11—O2121.1 (3)
C11—O1—Cd193.15 (19)O1—C11—C12119.6 (3)
C11—O2—Cd191.45 (18)O2—C11—C12119.4 (3)
C13—O3—Cd1103.2 (2)O1—C11—Cd159.83 (17)
C13—O4—Cd1i165.2 (3)O2—C11—Cd161.29 (15)
C5—N1—C1117.0 (2)C12—C11—Cd1177.5 (3)
C5—N1—Cd1122.01 (18)C11—C12—H12A109.5
C1—N1—Cd1120.77 (18)C11—C12—H12B109.5
C9—N2—C8116.7 (3)H12A—C12—H12B109.5
C9—N2—Cd1iii122.99 (19)C11—C12—H12C109.5
C8—N2—Cd1iii120.31 (19)H12A—C12—H12C109.5
N1—C1—C2123.4 (3)H12B—C12—H12C109.5
N1—C1—H1118.3O3—C13—O4120.5 (4)
C2—C1—H1118.3O3—C13—C14119.1 (3)
C1—C2—C3119.8 (3)O4—C13—C14120.3 (4)
C1—C2—H2120.1C13—C14—H14A109.5
C3—C2—H2120.1C13—C14—H14B109.5
C4—C3—C2116.9 (3)H14A—C14—H14B109.5
C4—C3—C6122.1 (2)C13—C14—H14C109.5
C2—C3—C6121.0 (2)H14A—C14—H14C109.5
C5—C4—C3119.8 (3)H14B—C14—H14C109.5
O4i—Cd1—O1—C11178.0 (2)C1—C2—C3—C40.8 (4)
O3—Cd1—O1—C110.7 (3)C1—C2—C3—C6178.7 (3)
N2ii—Cd1—O1—C1193.6 (2)C2—C3—C4—C51.0 (4)
N1—Cd1—O1—C1190.8 (2)C6—C3—C4—C5178.6 (3)
O2—Cd1—O1—C111.53 (19)C1—N1—C5—C40.3 (4)
O4i—Cd1—O2—C118.0 (3)Cd1—N1—C5—C4174.7 (2)
O3—Cd1—O2—C11177.13 (19)C3—C4—C5—N10.4 (5)
N2ii—Cd1—O2—C1184.05 (19)C4—C3—C6—C1030.3 (4)
N1—Cd1—O2—C1194.45 (19)C2—C3—C6—C10150.1 (3)
O1—Cd1—O2—C111.52 (19)C4—C3—C6—C7149.4 (3)
O4i—Cd1—O3—C1313.4 (2)C2—C3—C6—C730.1 (4)
N2ii—Cd1—O3—C1377.0 (2)C10—C6—C7—C80.6 (5)
N1—Cd1—O3—C1398.68 (19)C3—C6—C7—C8179.7 (3)
O1—Cd1—O3—C13168.22 (18)C9—N2—C8—C70.8 (5)
O2—Cd1—O3—C13170.06 (19)Cd1iii—N2—C8—C7178.6 (2)
C11—Cd1—O3—C13168.59 (19)C6—C7—C8—N20.3 (5)
O4i—Cd1—N1—C5156.2 (2)C8—N2—C9—C100.5 (5)
O3—Cd1—N1—C531.7 (2)Cd1iii—N2—C9—C10178.9 (2)
O1—Cd1—N1—C5111.4 (2)N2—C9—C10—C60.3 (5)
O2—Cd1—N1—C557.2 (2)C7—C6—C10—C90.9 (4)
C11—Cd1—N1—C584.4 (2)C3—C6—C10—C9179.4 (3)
O4i—Cd1—N1—C129.0 (2)Cd1—O1—C11—O22.8 (4)
O3—Cd1—N1—C1153.6 (2)Cd1—O1—C11—C12177.1 (3)
O1—Cd1—N1—C163.3 (2)Cd1—O2—C11—O12.7 (3)
O2—Cd1—N1—C1117.6 (2)Cd1—O2—C11—C12177.2 (3)
C11—Cd1—N1—C190.4 (2)Cd1—O3—C13—O41.4 (3)
C5—N1—C1—C20.4 (4)Cd1—O3—C13—C14176.0 (3)
Cd1—N1—C1—C2174.6 (2)Cd1i—O4—C13—O3137.5 (10)
N1—C1—C2—C30.2 (4)Cd1i—O4—C13—C1445.2 (12)
Symmetry codes: (i) x+1/2, y+1/2, z+1; (ii) x+1/2, y+1/2, z+1/2; (iii) x1/2, y+1/2, z1/2.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O5—H5A···O2iv0.842.022.848 (3)172
Symmetry code: (iv) x+1/2, y+1/2, z.
 

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