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In the title compound, [Fe(C12H6N2O4)(H2O)4]·2H2O, the FeII ion (site symmetry 2) is bonded to one N,N′-bidentate 2,2′-bipyridine-5,5′-dicarboxyl­ate ligand and four water mol­ecules, resulting in a distorted cis-FeN2O4 coordination geometry. A network of π–π inter­actions and O—H...O hydrogen bonds gives rise to a robust supra­molecular network in the crystal structure.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806050914/hb2212sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536806050914/hb2212Isup2.hkl
Contains datablock I

CCDC reference: 633859

Key indicators

  • Single-crystal X-ray study
  • T = 173 K
  • Mean [sigma](C-C) = 0.003 Å
  • R factor = 0.039
  • wR factor = 0.085
  • Data-to-parameter ratio = 13.2

checkCIF/PLATON results

No syntax errors found



Alert level C PLAT417_ALERT_2_C Short Inter D-H..H-D H1B .. H3B .. 2.14 Ang.
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 1 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 0 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 0 ALERT type 3 Indicator that the structure quality may be low 0 ALERT type 4 Improvement, methodology, query or suggestion 0 ALERT type 5 Informative message, check

Computing details top

Data collection: SMART (Siemens, 1996); cell refinement: SAINT (Siemens, 1996); data reduction: SHELXTL (Siemens, 1996); 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: SHELXL97.

Tetraaqua(2,2'-bipyridine-5,5'-dicarboxylato)iron(II) dihydrate top
Crystal data top
[Fe(C12H6N2O4)(H2O)4]·2H2OF(000) = 840
Mr = 406.13Dx = 1.730 Mg m3
Monoclinic, C2/cMo Kα radiation, λ = 0.71073 Å
Hall symbol: -C 2ycCell parameters from 3035 reflections
a = 12.7597 (11) Åθ = 2.7–28.3°
b = 9.2615 (8) ŵ = 1.03 mm1
c = 13.2195 (11) ÅT = 173 K
β = 93.620 (2)°Prism, red
V = 1559.1 (2) Å30.30 × 0.15 × 0.12 mm
Z = 4
Data collection top
Siemens SMART CCD
diffractometer
1827 independent reflections
Radiation source: fine-focus sealed tube1666 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.025
ω scansθmax = 28.3°, θmin = 2.7°
Absorption correction: multi-scan
(SADABS; Sheldrick, 1996)
h = 1616
Tmin = 0.777, Tmax = 0.884k = 128
4812 measured reflectionsl = 1517
Refinement top
Refinement on F2Primary atom site location: heavy-atom method
Least-squares matrix: fullSecondary atom site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.039Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.085H atoms treated by a mixture of independent and constrained refinement
S = 1.19 w = 1/[σ2(Fo2) + (0.0294P)2 + 2.755P]
where P = (Fo2 + 2Fc2)/3
1827 reflections(Δ/σ)max < 0.001
138 parametersΔρmax = 0.52 e Å3
0 restraintsΔρmin = 0.79 e Å3
Special details top

Experimental. IR (KBr pellet, cm-1): 3390, 2940, 1600, 1500, 1360, 1230, 770.

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
Fe10.00000.69530 (5)0.25000.01321 (13)
O10.25315 (12)1.08141 (18)0.61965 (12)0.0221 (4)
O20.20853 (13)0.84945 (18)0.62409 (12)0.0232 (4)
O1W0.04583 (15)0.5442 (2)0.14090 (15)0.0279 (4)
H1A0.100 (3)0.504 (4)0.138 (2)0.041 (10)*
H1B0.006 (3)0.494 (4)0.123 (2)0.035 (10)*
O2W0.16387 (12)0.6825 (2)0.29257 (13)0.0190 (3)
H2A0.205 (3)0.670 (3)0.241 (3)0.039 (9)*
H2B0.184 (3)0.748 (4)0.320 (3)0.047 (11)*
O3W0.13099 (15)0.4237 (2)0.09342 (17)0.0366 (5)
H3A0.153 (3)0.340 (5)0.120 (3)0.076 (14)*
H3B0.162 (3)0.480 (5)0.132 (3)0.066 (13)*
N10.04329 (13)0.8811 (2)0.34370 (13)0.0148 (4)
C10.09674 (16)0.8717 (2)0.43480 (15)0.0157 (4)
H10.10590.77930.46530.019*
C20.13880 (15)0.9911 (2)0.48570 (15)0.0146 (4)
C30.12427 (17)1.1260 (2)0.44117 (16)0.0170 (4)
H30.15221.21000.47410.020*
C40.06813 (17)1.1367 (2)0.34745 (16)0.0175 (4)
H40.05681.22820.31620.021*
C50.02926 (15)1.0129 (2)0.30055 (15)0.0142 (4)
C60.20443 (16)0.9727 (2)0.58463 (16)0.0159 (4)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Fe10.0120 (2)0.0127 (2)0.0145 (2)0.0000.00342 (15)0.000
O10.0206 (8)0.0206 (9)0.0239 (8)0.0024 (7)0.0091 (7)0.0049 (7)
O20.0246 (9)0.0231 (9)0.0208 (8)0.0007 (7)0.0074 (7)0.0033 (7)
O1W0.0166 (9)0.0252 (10)0.0408 (11)0.0020 (8)0.0056 (8)0.0159 (8)
O2W0.0150 (8)0.0226 (9)0.0190 (8)0.0023 (7)0.0023 (6)0.0035 (7)
O3W0.0264 (10)0.0310 (12)0.0518 (13)0.0051 (9)0.0024 (9)0.0174 (10)
N10.0132 (8)0.0170 (9)0.0137 (8)0.0009 (7)0.0024 (7)0.0015 (7)
C10.0134 (9)0.0181 (11)0.0153 (10)0.0033 (8)0.0015 (8)0.0025 (8)
C20.0096 (9)0.0204 (11)0.0135 (9)0.0006 (8)0.0004 (7)0.0013 (8)
C30.0153 (10)0.0181 (11)0.0172 (10)0.0018 (8)0.0018 (8)0.0024 (8)
C40.0177 (10)0.0165 (11)0.0179 (10)0.0005 (9)0.0026 (8)0.0009 (8)
C50.0106 (9)0.0181 (11)0.0136 (10)0.0009 (8)0.0007 (8)0.0006 (8)
C60.0122 (9)0.0206 (11)0.0146 (10)0.0037 (8)0.0014 (8)0.0026 (8)
Geometric parameters (Å, º) top
Fe1—N12.1709 (19)O3W—H3B0.82 (4)
Fe1—N1i2.1709 (18)N1—C11.349 (3)
Fe1—O1W2.0671 (18)N1—C51.355 (3)
Fe1—O1Wi2.0671 (18)C1—C21.385 (3)
Fe1—O2W2.2026 (16)C1—H10.9500
Fe1—O2Wi2.2026 (16)C2—C31.389 (3)
C6—O11.256 (3)C2—C61.517 (3)
C6—O21.255 (3)C3—C41.395 (3)
O1W—H1A0.79 (3)C3—H30.9500
O1W—H1B0.74 (3)C4—C51.381 (3)
O2W—H2A0.84 (3)C4—H40.9500
O2W—H2B0.76 (4)C5—C5i1.489 (4)
O3W—H3A0.88 (5)
O1W—Fe1—N1170.08 (8)C1—N1—C5118.68 (18)
O1W—Fe1—O2W84.87 (8)C1—N1—Fe1123.68 (15)
N1—Fe1—O2W96.22 (7)C5—N1—Fe1116.86 (13)
O1W—Fe1—O1Wi94.81 (12)N1—C1—C2122.8 (2)
O1Wi—Fe1—N195.03 (7)N1—C1—H1118.6
O1W—Fe1—N1i95.03 (7)C2—C1—H1118.6
O1Wi—Fe1—N1i170.08 (8)C1—C2—C3118.37 (19)
N1—Fe1—N1i75.17 (9)C1—C2—C6120.35 (19)
O1W—Fe1—O2Wi90.95 (7)C3—C2—C6121.18 (19)
O1Wi—Fe1—O2Wi84.87 (8)C2—C3—C4119.2 (2)
N1—Fe1—O2Wi88.68 (6)C2—C3—H3120.4
N1i—Fe1—O2Wi96.22 (7)C4—C3—H3120.4
O1Wi—Fe1—O2W90.95 (7)C5—C4—C3119.3 (2)
N1i—Fe1—O2W88.68 (6)C5—C4—H4120.3
O2Wi—Fe1—O2W173.83 (10)C3—C4—H4120.3
Fe1—O1W—H1A125 (2)N1—C5—C4121.67 (18)
Fe1—O1W—H1B119 (2)N1—C5—C5i115.05 (11)
H1A—O1W—H1B108 (4)C4—C5—C5i123.27 (13)
Fe1—O2W—H2A110 (2)O1—C6—O2124.69 (19)
Fe1—O2W—H2B115 (3)O1—C6—C2117.5 (2)
H2A—O2W—H2B107 (3)O2—C6—C2117.80 (19)
H3A—O3W—H3B100 (4)
O1Wi—Fe1—N1—C18.45 (17)C6—C2—C3—C4176.51 (19)
N1i—Fe1—N1—C1173.1 (2)C2—C3—C4—C50.7 (3)
O2Wi—Fe1—N1—C176.28 (17)C1—N1—C5—C40.0 (3)
O2W—Fe1—N1—C199.96 (17)Fe1—N1—C5—C4170.29 (16)
O1Wi—Fe1—N1—C5178.18 (16)C1—N1—C5—C5i179.2 (2)
N1i—Fe1—N1—C53.34 (11)Fe1—N1—C5—C5i8.9 (3)
O2Wi—Fe1—N1—C593.45 (15)C3—C4—C5—N10.7 (3)
O2W—Fe1—N1—C590.31 (15)C3—C4—C5—C5i178.5 (2)
C5—N1—C1—C20.6 (3)C1—C2—C6—O28.3 (3)
Fe1—N1—C1—C2168.92 (16)C3—C2—C6—O2175.3 (2)
N1—C1—C2—C30.6 (3)C1—C2—C6—O1169.8 (2)
N1—C1—C2—C6175.87 (19)C3—C2—C6—O16.6 (3)
C1—C2—C3—C40.1 (3)
Symmetry code: (i) x, y, z+1/2.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O1W—H1A···O1ii0.79 (3)2.03 (4)2.815 (3)173 (3)
O1W—H1B···O3W0.74 (3)1.93 (4)2.629 (3)158 (3)
O2W—H2A···O2ii0.84 (3)1.85 (4)2.691 (2)177 (3)
O2W—H2B···O1iii0.76 (4)2.00 (4)2.755 (3)172 (4)
O3W—H3A···O2iv0.88 (5)1.89 (5)2.737 (3)159 (4)
O3W—H3B···O2Wi0.82 (4)2.12 (4)2.848 (3)148 (4)
C1—H1···O3Wv0.952.543.458 (3)163
Symmetry codes: (i) x, y, z+1/2; (ii) x1/2, y+3/2, z1/2; (iii) x, y+2, z+1; (iv) x, y+1, z1/2; (v) x, y+1, z+1/2.
 

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