Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S160053680702867X/wm2122sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S160053680702867X/wm2122Isup2.hkl |
CCDC reference: 1249804
Key indicators
- Single-crystal X-ray study
- T = 293 K
- Mean (C-C) = 0.004 Å
- R factor = 0.037
- wR factor = 0.108
- Data-to-parameter ratio = 11.2
checkCIF/PLATON results
No syntax errors found
Alert level B PLAT415_ALERT_2_B Short Inter D-H..H-X H4W .. H7 .. 2.09 Ang.
Alert level G PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature 293 K PLAT200_ALERT_1_G Check the Reported _diffrn_ambient_temperature . 293 K PLAT794_ALERT_5_G Check Predicted Bond Valency for Fe1 (2) 1.69 PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints ....... 6
0 ALERT level A = In general: serious problem 1 ALERT level B = Potentially serious problem 0 ALERT level C = Check and explain 4 ALERT level G = General alerts; check 2 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 1 ALERT type 3 Indicator that the structure quality may be low 0 ALERT type 4 Improvement, methodology, query or suggestion 1 ALERT type 5 Informative message, check
All chemicals were purchased from Acros without further purification. A mixture of FeCl2 (98%, 0.5 mmol, 0.149 g), pyridine-3,4,-dicarboxylic acid (98%, 0.5 mmol, 0.162 g), and 2,2-bipyridine (98%, 0.5 mmol, 0.10 g) in a 20 ml mixture of water and ethanol (1:1) was sealed in an 30 ml Teflon-lined stainless autoclave, and kept at 423 K for 2 d. Colourless, block-shaped crystals of the title compound were obtained with an approximate yield of 20% after slowly cooling to room temperature. Anal. Calc. for C17H15FeN3O6: C 49.39, H 3.63, N 10.17, Fe 13.56%; Found: C 49.36, H 3.67, N 10.15, Fe 13.52%.
The H atoms of the water molecules (except for HW2) were located from difference Fourier maps and were refined with distance restraints of d(H–H) = 1.38 (2) Å and d(O–H) = 0.83 (2) Å. All other H atoms were placed in calculated positions with a C–H bond distance of 0.93 Å (O–HW2 distance of 0.82 Å) and Uiso(H) = 1.2Ueq of the respective carrier atom.
The molecular structure of the title compound is shown in Fig. 1. The FeII cation is in a distorted octahedral coordination by three O and three N atoms. The 2,2-bipyridine ligand provides two N atoms and the third N atom comes from the pyridine ring of the pyridine-3,4-dicarboxylate ligand. Two O atoms belong to the carboxylate groups of two different pyridine-3,4-dicarboxylate ligands and the third O atom is an aqua ligand. The Fe—O and Fe—N bond distances range from 2.1192 (19) to 2.194 (2) and from 2.224 (2) to 2.361 (2) Å, respectively. The connectivity between the FeII cations to three different pyridine-3,4-dicarboxylate ligands leads to the formation of corrugated layers parallel to the ab plane, as shown in Fig. 2. An additional sheet of water molecules is located between the polymeric layers. The structure is stabilized by medium-strong hydrogen bonds of the type O—H···O between the water molecules and the layers (Table 2).
Data collection: SMART (Bruker, 1998); cell refinement: SAINT (Bruker, 1999); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: XP in SHELXTL (Bruker, 1999); software used to prepare material for publication: SHELXTL.
[Fe(C7H3NO4)(C10H8N2)(H2O)]·H2O | F(000) = 1696 |
Mr = 413.17 | Dx = 1.673 Mg m−3 |
Orthorhombic, Pbca | Mo Kα radiation, λ = 0.71073 Å |
Hall symbol: -P 2ac 2ab | Cell parameters from 2870 reflections |
a = 15.7231 (13) Å | θ = 2.4–25.0° |
b = 12.630 (2) Å | µ = 0.96 mm−1 |
c = 16.522 (2) Å | T = 293 K |
V = 3281.1 (7) Å3 | Cube, colourless |
Z = 8 | 0.10 × 0.10 × 0.10 mm |
Bruker APEXII CCD area-detector diffractometer | 2870 independent reflections |
Radiation source: fine-focus sealed tube | 2330 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.071 |
φ and ω scans | θmax = 25.0°, θmin = 2.4° |
Absorption correction: multi-scan (SADABS; Bruker, 1999) | h = −18→18 |
Tmin = 0.910, Tmax = 0.910 | k = −15→15 |
24153 measured reflections | l = −19→19 |
Refinement on F2 | Primary atom site location: structure-invariant direct methods |
Least-squares matrix: full | Secondary atom site location: difference Fourier map |
R[F2 > 2σ(F2)] = 0.037 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.109 | H atoms treated by a mixture of independent and constrained refinement |
S = 1.00 | w = 1/[σ2(Fo2) + (0.073P)2 + 0.2586P] where P = (Fo2 + 2Fc2)/3 |
2870 reflections | (Δ/σ)max = 0.001 |
257 parameters | Δρmax = 0.46 e Å−3 |
6 restraints | Δρmin = −0.68 e Å−3 |
[Fe(C7H3NO4)(C10H8N2)(H2O)]·H2O | V = 3281.1 (7) Å3 |
Mr = 413.17 | Z = 8 |
Orthorhombic, Pbca | Mo Kα radiation |
a = 15.7231 (13) Å | µ = 0.96 mm−1 |
b = 12.630 (2) Å | T = 293 K |
c = 16.522 (2) Å | 0.10 × 0.10 × 0.10 mm |
Bruker APEXII CCD area-detector diffractometer | 2870 independent reflections |
Absorption correction: multi-scan (SADABS; Bruker, 1999) | 2330 reflections with I > 2σ(I) |
Tmin = 0.910, Tmax = 0.910 | Rint = 0.071 |
24153 measured reflections |
R[F2 > 2σ(F2)] = 0.037 | 6 restraints |
wR(F2) = 0.109 | H atoms treated by a mixture of independent and constrained refinement |
S = 1.00 | Δρmax = 0.46 e Å−3 |
2870 reflections | Δρmin = −0.68 e Å−3 |
257 parameters |
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. |
x | y | z | Uiso*/Ueq | ||
Fe1 | 0.43846 (2) | 0.18949 (3) | 0.93122 (2) | 0.02606 (16) | |
C1 | 0.33340 (16) | −0.0122 (2) | 0.94563 (16) | 0.0223 (6) | |
C2 | 0.29361 (15) | −0.10090 (19) | 0.99332 (15) | 0.0202 (5) | |
C3 | 0.31859 (16) | −0.1280 (2) | 1.07044 (15) | 0.0227 (6) | |
C4 | 0.38443 (16) | −0.0688 (2) | 1.11962 (15) | 0.0246 (6) | |
C5 | 0.27582 (17) | −0.2132 (2) | 1.10595 (17) | 0.0299 (6) | |
H5 | 0.2920 | −0.2357 | 1.1573 | 0.036* | |
C6 | 0.20945 (18) | −0.2652 (2) | 1.06631 (17) | 0.0306 (7) | |
H6 | 0.1829 | −0.3217 | 1.0922 | 0.037* | |
C7 | 0.22564 (16) | −0.1578 (2) | 0.95950 (16) | 0.0237 (6) | |
H7 | 0.2085 | −0.1381 | 0.9078 | 0.028* | |
C8 | 0.47919 (18) | 0.4002 (2) | 0.82369 (17) | 0.0318 (6) | |
H8 | 0.4357 | 0.3750 | 0.7907 | 0.038* | |
C9 | 0.52747 (19) | 0.4850 (2) | 0.79578 (18) | 0.0346 (7) | |
H9 | 0.5158 | 0.5159 | 0.7459 | 0.042* | |
C10 | 0.5923 (2) | 0.5219 (3) | 0.84312 (19) | 0.0435 (8) | |
H10 | 0.6261 | 0.5780 | 0.8260 | 0.052* | |
C11 | 0.6062 (2) | 0.4748 (3) | 0.91530 (19) | 0.0414 (8) | |
H11 | 0.6506 | 0.4979 | 0.9481 | 0.050* | |
C12 | 0.55395 (16) | 0.3913 (2) | 0.94102 (16) | 0.0244 (6) | |
C13 | 0.56429 (15) | 0.3397 (2) | 1.01905 (16) | 0.0234 (6) | |
C14 | 0.61829 (18) | 0.3804 (2) | 1.07782 (17) | 0.0325 (7) | |
H14 | 0.6500 | 0.4412 | 1.0680 | 0.039* | |
C15 | 0.6237 (2) | 0.3293 (3) | 1.14976 (19) | 0.0402 (8) | |
H15 | 0.6588 | 0.3553 | 1.1905 | 0.048* | |
C16 | 0.5766 (2) | 0.2386 (3) | 1.16216 (18) | 0.0404 (8) | |
H16 | 0.5805 | 0.2028 | 1.2112 | 0.049* | |
C17 | 0.52435 (18) | 0.2010 (2) | 1.10260 (18) | 0.0316 (7) | |
H17 | 0.4929 | 0.1398 | 1.1117 | 0.038* | |
N1 | 0.18306 (13) | −0.23758 (17) | 0.99403 (13) | 0.0272 (5) | |
N2 | 0.51787 (13) | 0.24994 (17) | 1.03256 (13) | 0.0240 (5) | |
N3 | 0.49137 (13) | 0.35332 (17) | 0.89404 (13) | 0.0246 (5) | |
O1 | 0.45895 (11) | −0.10617 (16) | 1.12228 (12) | 0.0349 (5) | |
O2 | 0.35844 (13) | 0.00840 (16) | 1.15898 (12) | 0.0387 (5) | |
O3 | 0.38972 (11) | 0.04329 (13) | 0.97871 (11) | 0.0269 (4) | |
O4 | 0.30668 (14) | 0.00132 (15) | 0.87610 (11) | 0.0356 (5) | |
O5 | 0.26467 (14) | 0.13856 (16) | 0.26104 (13) | 0.0363 (5) | |
O6 | 0.36334 (13) | 0.18725 (15) | 0.81936 (12) | 0.0311 (5) | |
H2W | 0.3354 | 0.1325 | 0.8173 | 0.047* | |
H4W | 0.2378 (19) | 0.104 (2) | 0.2948 (16) | 0.055 (11)* | |
H3W | 0.2908 (19) | 0.097 (2) | 0.2303 (16) | 0.048 (10)* | |
H1W | 0.3316 (19) | 0.2383 (15) | 0.808 (2) | 0.053 (11)* |
U11 | U22 | U33 | U12 | U13 | U23 | |
Fe1 | 0.0263 (3) | 0.0223 (3) | 0.0296 (3) | −0.00241 (15) | −0.00159 (16) | 0.00010 (15) |
C1 | 0.0208 (13) | 0.0166 (13) | 0.0296 (15) | 0.0019 (10) | 0.0021 (11) | −0.0009 (11) |
C2 | 0.0206 (12) | 0.0165 (13) | 0.0236 (13) | 0.0008 (10) | 0.0036 (10) | −0.0017 (10) |
C3 | 0.0200 (13) | 0.0213 (14) | 0.0268 (14) | 0.0055 (10) | 0.0052 (11) | −0.0015 (10) |
C4 | 0.0291 (15) | 0.0265 (14) | 0.0183 (14) | 0.0011 (12) | 0.0033 (11) | 0.0035 (11) |
C5 | 0.0327 (15) | 0.0307 (15) | 0.0263 (15) | 0.0007 (12) | −0.0020 (12) | 0.0066 (12) |
C6 | 0.0307 (15) | 0.0261 (15) | 0.0349 (17) | −0.0076 (12) | 0.0011 (12) | 0.0069 (12) |
C7 | 0.0276 (14) | 0.0230 (13) | 0.0205 (13) | −0.0002 (11) | 0.0004 (11) | 0.0006 (11) |
C8 | 0.0327 (15) | 0.0342 (16) | 0.0284 (15) | −0.0051 (12) | −0.0047 (12) | 0.0009 (12) |
C9 | 0.0442 (17) | 0.0329 (16) | 0.0269 (16) | −0.0037 (13) | 0.0011 (13) | 0.0070 (12) |
C10 | 0.0533 (19) | 0.0393 (19) | 0.0379 (19) | −0.0221 (15) | 0.0009 (16) | 0.0075 (14) |
C11 | 0.0441 (18) | 0.0443 (19) | 0.0359 (18) | −0.0251 (15) | −0.0066 (14) | 0.0037 (14) |
C12 | 0.0241 (13) | 0.0203 (14) | 0.0288 (15) | −0.0020 (11) | 0.0012 (11) | −0.0037 (11) |
C13 | 0.0208 (13) | 0.0241 (14) | 0.0251 (14) | 0.0009 (11) | 0.0012 (11) | −0.0027 (11) |
C14 | 0.0327 (16) | 0.0292 (15) | 0.0356 (17) | −0.0083 (12) | −0.0054 (13) | −0.0012 (12) |
C15 | 0.0382 (17) | 0.048 (2) | 0.0342 (17) | −0.0031 (15) | −0.0108 (14) | −0.0014 (14) |
C16 | 0.0422 (18) | 0.050 (2) | 0.0290 (16) | 0.0025 (15) | −0.0029 (14) | 0.0112 (14) |
C17 | 0.0298 (15) | 0.0318 (16) | 0.0333 (16) | −0.0024 (12) | 0.0021 (13) | 0.0077 (12) |
N1 | 0.0258 (12) | 0.0261 (13) | 0.0298 (13) | −0.0037 (10) | −0.0015 (10) | 0.0004 (10) |
N2 | 0.0230 (11) | 0.0234 (12) | 0.0255 (12) | −0.0004 (9) | 0.0011 (9) | −0.0001 (9) |
N3 | 0.0241 (12) | 0.0252 (12) | 0.0246 (12) | −0.0033 (9) | −0.0002 (9) | 0.0025 (10) |
O1 | 0.0242 (10) | 0.0425 (12) | 0.0380 (12) | 0.0104 (9) | −0.0030 (9) | −0.0105 (9) |
O2 | 0.0437 (12) | 0.0366 (12) | 0.0359 (12) | 0.0109 (10) | −0.0016 (10) | −0.0147 (9) |
O3 | 0.0289 (10) | 0.0221 (10) | 0.0298 (10) | −0.0060 (8) | −0.0018 (8) | 0.0018 (8) |
O4 | 0.0497 (12) | 0.0317 (11) | 0.0255 (11) | −0.0131 (9) | −0.0087 (9) | 0.0063 (8) |
O5 | 0.0472 (13) | 0.0332 (12) | 0.0285 (11) | 0.0011 (10) | 0.0065 (10) | 0.0000 (10) |
O6 | 0.0346 (11) | 0.0268 (11) | 0.0317 (11) | −0.0041 (9) | −0.0044 (9) | −0.0007 (8) |
Fe1—O1i | 2.1192 (19) | C9—C10 | 1.367 (4) |
Fe1—O3 | 2.1478 (18) | C9—H9 | 0.9300 |
Fe1—O6 | 2.194 (2) | C10—C11 | 1.350 (4) |
Fe1—N2 | 2.224 (2) | C10—H10 | 0.9300 |
Fe1—N3 | 2.313 (2) | C11—C12 | 1.404 (4) |
Fe1—N1ii | 2.361 (2) | C11—H11 | 0.9300 |
C1—O4 | 1.235 (3) | C12—N3 | 1.342 (3) |
C1—O3 | 1.255 (3) | C12—C13 | 1.454 (4) |
C1—C2 | 1.505 (4) | C13—N2 | 1.367 (3) |
C2—C3 | 1.377 (4) | C13—C14 | 1.388 (4) |
C2—C7 | 1.404 (4) | C14—C15 | 1.355 (4) |
C3—C5 | 1.397 (4) | C14—H14 | 0.9300 |
C3—C4 | 1.514 (4) | C15—C16 | 1.380 (5) |
C4—O2 | 1.241 (3) | C15—H15 | 0.9300 |
C4—O1 | 1.264 (3) | C16—C17 | 1.367 (4) |
C5—C6 | 1.397 (4) | C16—H16 | 0.9300 |
C5—H5 | 0.9300 | C17—N2 | 1.316 (4) |
C6—N1 | 1.312 (3) | C17—H17 | 0.9300 |
C6—H6 | 0.9300 | N1—Fe1iii | 2.361 (2) |
C7—N1 | 1.337 (3) | O1—Fe1i | 2.1192 (18) |
C7—H7 | 0.9300 | O5—H4W | 0.824 (17) |
C8—N3 | 1.318 (4) | O5—H3W | 0.838 (17) |
C8—C9 | 1.391 (4) | O6—H2W | 0.8200 |
C8—H8 | 0.9300 | O6—H1W | 0.837 (17) |
O1i—Fe1—O3 | 89.83 (8) | C8—C9—H9 | 120.7 |
O1i—Fe1—O6 | 92.98 (8) | C11—C10—C9 | 118.4 (3) |
O3—Fe1—O6 | 96.01 (7) | C11—C10—H10 | 120.8 |
O1i—Fe1—N2 | 93.28 (8) | C9—C10—H10 | 120.8 |
O3—Fe1—N2 | 102.73 (8) | C10—C11—C12 | 120.2 (3) |
O6—Fe1—N2 | 160.24 (8) | C10—C11—H11 | 119.9 |
O1i—Fe1—N3 | 93.42 (8) | C12—C11—H11 | 119.9 |
O3—Fe1—N3 | 173.94 (8) | N3—C12—C11 | 121.5 (3) |
O6—Fe1—N3 | 88.94 (7) | N3—C12—C13 | 115.8 (2) |
N2—Fe1—N3 | 72.00 (8) | C11—C12—C13 | 122.7 (2) |
O1i—Fe1—N1ii | 173.18 (8) | N2—C13—C14 | 121.3 (2) |
O3—Fe1—N1ii | 83.46 (7) | N2—C13—C12 | 117.2 (2) |
O6—Fe1—N1ii | 86.54 (8) | C14—C13—C12 | 121.5 (3) |
N2—Fe1—N1ii | 89.40 (8) | C15—C14—C13 | 118.4 (3) |
N3—Fe1—N1ii | 93.37 (8) | C15—C14—H14 | 120.8 |
O4—C1—O3 | 124.6 (2) | C13—C14—H14 | 120.8 |
O4—C1—C2 | 116.7 (2) | C14—C15—C16 | 119.5 (3) |
O3—C1—C2 | 118.8 (2) | C14—C15—H15 | 120.3 |
C3—C2—C7 | 117.3 (2) | C16—C15—H15 | 120.3 |
C3—C2—C1 | 123.4 (2) | C17—C16—C15 | 120.3 (3) |
C7—C2—C1 | 119.3 (2) | C17—C16—H16 | 119.9 |
C2—C3—C5 | 116.3 (2) | C15—C16—H16 | 119.9 |
C2—C3—C4 | 124.7 (2) | N2—C17—C16 | 121.1 (3) |
C5—C3—C4 | 118.9 (2) | N2—C17—H17 | 119.5 |
O2—C4—O1 | 125.5 (3) | C16—C17—H17 | 119.5 |
O2—C4—C3 | 116.4 (2) | C6—N1—C7 | 115.5 (2) |
O1—C4—C3 | 117.9 (2) | C6—N1—Fe1iii | 123.53 (18) |
C6—C5—C3 | 121.7 (3) | C7—N1—Fe1iii | 120.76 (17) |
C6—C5—H5 | 119.2 | C17—N2—C13 | 119.5 (2) |
C3—C5—H5 | 119.2 | C17—N2—Fe1 | 122.96 (19) |
N1—C6—C5 | 122.5 (3) | C13—N2—Fe1 | 117.49 (17) |
N1—C6—H6 | 118.7 | C8—N3—C12 | 117.1 (2) |
C5—C6—H6 | 118.7 | C8—N3—Fe1 | 125.69 (18) |
N1—C7—C2 | 126.7 (2) | C12—N3—Fe1 | 115.46 (17) |
N1—C7—H7 | 116.7 | C4—O1—Fe1i | 151.22 (18) |
C2—C7—H7 | 116.7 | C1—O3—Fe1 | 124.97 (17) |
N3—C8—C9 | 124.0 (3) | H4W—O5—H3W | 109 (2) |
N3—C8—H8 | 118.0 | Fe1—O6—H2W | 109.5 |
C9—C8—H8 | 118.0 | Fe1—O6—H1W | 120 (2) |
C10—C9—C8 | 118.7 (3) | H2W—O6—H1W | 108.7 |
C10—C9—H9 | 120.7 |
Symmetry codes: (i) −x+1, −y, −z+2; (ii) −x+1/2, y+1/2, z; (iii) −x+1/2, y−1/2, z. |
D—H···A | D—H | H···A | D···A | D—H···A |
O5—H4W···O4iv | 0.82 (2) | 2.02 (2) | 2.827 (3) | 168 (3) |
O5—H3W···O2v | 0.84 (2) | 1.94 (2) | 2.779 (3) | 176 (3) |
O6—H1W···O5vi | 0.84 (2) | 2.03 (2) | 2.859 (3) | 170 (4) |
Symmetry codes: (iv) −x+1/2, −y, z−1/2; (v) x, y, z−1; (vi) x, −y+1/2, z+1/2. |
Experimental details
Crystal data | |
Chemical formula | [Fe(C7H3NO4)(C10H8N2)(H2O)]·H2O |
Mr | 413.17 |
Crystal system, space group | Orthorhombic, Pbca |
Temperature (K) | 293 |
a, b, c (Å) | 15.7231 (13), 12.630 (2), 16.522 (2) |
V (Å3) | 3281.1 (7) |
Z | 8 |
Radiation type | Mo Kα |
µ (mm−1) | 0.96 |
Crystal size (mm) | 0.10 × 0.10 × 0.10 |
Data collection | |
Diffractometer | Bruker APEXII CCD area-detector |
Absorption correction | Multi-scan (SADABS; Bruker, 1999) |
Tmin, Tmax | 0.910, 0.910 |
No. of measured, independent and observed [I > 2σ(I)] reflections | 24153, 2870, 2330 |
Rint | 0.071 |
(sin θ/λ)max (Å−1) | 0.595 |
Refinement | |
R[F2 > 2σ(F2)], wR(F2), S | 0.037, 0.109, 1.00 |
No. of reflections | 2870 |
No. of parameters | 257 |
No. of restraints | 6 |
H-atom treatment | H atoms treated by a mixture of independent and constrained refinement |
Δρmax, Δρmin (e Å−3) | 0.46, −0.68 |
Computer programs: SMART (Bruker, 1998), SAINT (Bruker, 1999), SAINT, SHELXS97 (Sheldrick, 1997), SHELXL97 (Sheldrick, 1997), XP in SHELXTL (Bruker, 1999), SHELXTL.
Fe1—O1i | 2.1192 (19) | Fe1—N2 | 2.224 (2) |
Fe1—O3 | 2.1478 (18) | Fe1—N3 | 2.313 (2) |
Fe1—O6 | 2.194 (2) | Fe1—N1ii | 2.361 (2) |
Symmetry codes: (i) −x+1, −y, −z+2; (ii) −x+1/2, y+1/2, z. |
D—H···A | D—H | H···A | D···A | D—H···A |
O5—H4W···O4iii | 0.824 (17) | 2.02 (2) | 2.827 (3) | 168 (3) |
O5—H3W···O2iv | 0.838 (17) | 1.942 (17) | 2.779 (3) | 176 (3) |
O6—H1W···O5v | 0.837 (17) | 2.031 (18) | 2.859 (3) | 170 (4) |
Symmetry codes: (iii) −x+1/2, −y, z−1/2; (iv) x, y, z−1; (v) x, −y+1/2, z+1/2. |
The molecular structure of the title compound is shown in Fig. 1. The FeII cation is in a distorted octahedral coordination by three O and three N atoms. The 2,2-bipyridine ligand provides two N atoms and the third N atom comes from the pyridine ring of the pyridine-3,4-dicarboxylate ligand. Two O atoms belong to the carboxylate groups of two different pyridine-3,4-dicarboxylate ligands and the third O atom is an aqua ligand. The Fe—O and Fe—N bond distances range from 2.1192 (19) to 2.194 (2) and from 2.224 (2) to 2.361 (2) Å, respectively. The connectivity between the FeII cations to three different pyridine-3,4-dicarboxylate ligands leads to the formation of corrugated layers parallel to the ab plane, as shown in Fig. 2. An additional sheet of water molecules is located between the polymeric layers. The structure is stabilized by medium-strong hydrogen bonds of the type O—H···O between the water molecules and the layers (Table 2).