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The title compound, [Fe(C4H6N2)6]Cl2·2H2O, contains discrete ions and mol­ecules and is isostructural with its Co, Ni and Ru analogues. The FeII atom (site symmetry \overline{1}) is octa­hedrally coordinated by six 1-methyl­imidazole ligands. An anionic O—H...Cl hydrogen-bonded assembly formed by two chloride ions and two water mol­ecules completes the structure.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S160053680603042X/hb2110sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S160053680603042X/hb2110Isup2.hkl
Contains datablock I

CCDC reference: 621327

Key indicators

  • Single-crystal X-ray study
  • T = 120 K
  • Mean [sigma](C-C) = 0.003 Å
  • R factor = 0.035
  • wR factor = 0.088
  • Data-to-parameter ratio = 13.8

checkCIF/PLATON results

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Alert level C PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ?
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 1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 0 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: CrysAlis CCD (Oxford Diffraction, 2005); cell refinement: CrysAlis RED (Oxford Diffraction, 2005); data reduction: CrysAlis RED; 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) and Mercury (Bruno et al., 2002); software used to prepare material for publication: WinGX (Farrugia, 1999).

Hexakis(1-methylimidazole-κN3)iron(II) dichloride dihydrate top
Crystal data top
[Fe(C4H6N2)6]Cl2·2H2OF(000) = 688
Mr = 655.43Dx = 1.381 Mg m3
Monoclinic, P21/nMo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ynCell parameters from 2941 reflections
a = 8.0205 (7) Åθ = 0–0°
b = 13.2884 (12) ŵ = 0.69 mm1
c = 14.9438 (14) ÅT = 120 K
β = 98.138 (8)°Prism, colourless
V = 1576.7 (2) Å30.26 × 0.16 × 0.03 mm
Z = 2
Data collection top
4-axis κ-geometry
diffractometer
2736 independent reflections
Graphite monochromator2614 reflections with I > 2σ(I)
Detector resolution: 8.1883 pixels mm-1Rint = 0.029
ω scansθmax = 25.0°, θmin = 2.7°
Absorption correction: numerical
[CrysAlis RED (Oxford Diffraction, 2005), analytical numeric absorption correction using a multifaceted crystal model based on expressions derived by Clark & Reid (1998)]
h = 99
Tmin = 0.736, Tmax = 0.901k = 1315
8843 measured reflectionsl = 1717
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)] = 0.035Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.088H atoms treated by a mixture of independent and constrained refinement
S = 1.09 w = 1/[σ2(Fo2) + (0.0489P)2 + 0.9465P]
where P = (Fo2 + 2Fc2)/3
2736 reflections(Δ/σ)max = 0.001
198 parametersΔρmax = 0.40 e Å3
0 restraintsΔρmin = 0.29 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
C10.1930 (2)0.18229 (14)0.10806 (13)0.0197 (4)
H10.11880.22920.07510.024*
C20.3154 (2)0.04467 (15)0.15561 (14)0.0247 (4)
H20.34310.02470.16210.03*
C30.3958 (2)0.11985 (15)0.20549 (14)0.0263 (5)
H30.48840.11320.25240.032*
C40.3639 (3)0.31050 (16)0.20289 (16)0.0339 (5)
H4A0.46010.3320.17380.051*
H4B0.39480.31270.26870.051*
H4C0.26850.35570.18490.051*
C50.1640 (2)0.22179 (14)0.04684 (13)0.0201 (4)
H50.06880.2430.07310.024*
C60.3336 (2)0.13303 (15)0.01915 (14)0.0235 (4)
H60.38090.07870.04840.028*
C70.4084 (2)0.22393 (15)0.00088 (14)0.0241 (4)
H70.51520.24460.01480.029*
C80.3239 (3)0.38473 (15)0.07209 (17)0.0317 (5)
H8A0.24570.40040.11490.048*
H8B0.43990.39380.10170.048*
H8C0.30240.42990.01990.048*
C90.2081 (2)0.12506 (14)0.12735 (13)0.0191 (4)
H90.22970.17670.08330.023*
C100.1158 (2)0.00916 (14)0.19692 (13)0.0208 (4)
H100.05820.07090.21070.025*
C110.2124 (2)0.03819 (15)0.25129 (14)0.0228 (4)
H110.23540.01640.30880.027*
C120.3727 (3)0.20386 (16)0.23922 (16)0.0335 (5)
H12A0.37630.26220.19890.05*
H12B0.48730.17890.24050.05*
H12C0.32290.22370.30030.05*
N10.18746 (19)0.08370 (12)0.09391 (11)0.0196 (3)
N20.3167 (2)0.20763 (12)0.17490 (11)0.0221 (4)
N30.17845 (19)0.13143 (12)0.01113 (11)0.0194 (3)
N40.29925 (19)0.27991 (12)0.04163 (11)0.0214 (4)
N50.11326 (19)0.04537 (11)0.11851 (10)0.0183 (3)
N60.2701 (2)0.12416 (12)0.20627 (11)0.0209 (4)
O10.9818 (2)0.57845 (13)0.89822 (12)0.0368 (4)
Fe10000.01610 (13)
Cl10.79945 (6)0.62261 (3)1.06901 (3)0.02374 (14)
H1A1.031 (4)0.522 (2)0.909 (2)0.046 (8)*
H1B0.923 (4)0.587 (2)0.942 (2)0.058 (9)*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
C10.0206 (9)0.0203 (9)0.0176 (9)0.0023 (7)0.0002 (7)0.0012 (7)
C20.0237 (10)0.0231 (10)0.0261 (11)0.0026 (8)0.0011 (8)0.0035 (8)
C30.0223 (10)0.0323 (11)0.0223 (10)0.0011 (8)0.0038 (8)0.0010 (8)
C40.0367 (12)0.0276 (11)0.0338 (12)0.0075 (9)0.0077 (10)0.0077 (9)
C50.0178 (9)0.0209 (9)0.0210 (10)0.0002 (7)0.0007 (7)0.0012 (7)
C60.0187 (9)0.0257 (10)0.0264 (11)0.0013 (8)0.0046 (8)0.0033 (8)
C70.0175 (9)0.0283 (10)0.0268 (11)0.0015 (8)0.0039 (8)0.0009 (8)
C80.0273 (11)0.0196 (10)0.0465 (14)0.0034 (8)0.0004 (10)0.0046 (9)
C90.0204 (9)0.0177 (9)0.0194 (10)0.0006 (7)0.0034 (7)0.0021 (7)
C100.0252 (10)0.0166 (9)0.0203 (10)0.0011 (7)0.0022 (8)0.0015 (7)
C110.0268 (10)0.0219 (10)0.0201 (10)0.0040 (8)0.0045 (8)0.0024 (8)
C120.0392 (12)0.0283 (11)0.0365 (13)0.0094 (9)0.0182 (10)0.0019 (9)
N10.0196 (8)0.0196 (8)0.0192 (8)0.0028 (6)0.0016 (6)0.0000 (6)
N20.0211 (8)0.0237 (8)0.0203 (8)0.0040 (6)0.0014 (7)0.0011 (7)
N30.0170 (7)0.0201 (8)0.0207 (8)0.0002 (6)0.0015 (6)0.0007 (6)
N40.0205 (8)0.0178 (8)0.0249 (9)0.0006 (6)0.0001 (6)0.0007 (6)
N50.0203 (8)0.0165 (8)0.0181 (8)0.0016 (6)0.0024 (6)0.0007 (6)
N60.0226 (8)0.0203 (8)0.0209 (9)0.0005 (6)0.0068 (7)0.0000 (6)
O10.0442 (10)0.0337 (9)0.0354 (10)0.0121 (8)0.0157 (8)0.0097 (7)
Fe10.0162 (2)0.0151 (2)0.0166 (2)0.00045 (13)0.00111 (15)0.00002 (14)
Cl10.0260 (3)0.0181 (2)0.0284 (3)0.00169 (17)0.0082 (2)0.00177 (18)
Geometric parameters (Å, º) top
C1—N11.327 (2)C8—H8B0.98
C1—N21.348 (2)C8—H8C0.98
C1—H10.95C9—N51.321 (2)
C2—C31.354 (3)C9—N61.343 (3)
C2—N11.380 (2)C9—H90.95
C2—H20.95C10—C111.354 (3)
C3—N21.374 (3)C10—N51.380 (2)
C3—H30.95C10—H100.95
C4—N21.464 (3)C11—N61.373 (2)
C4—H4A0.98C11—H110.95
C4—H4B0.98C12—N61.468 (3)
C4—H4C0.98C12—H12A0.98
C5—N31.326 (2)C12—H12B0.98
C5—N41.343 (2)C12—H12C0.98
C5—H50.95Fe1—N12.2067 (15)
C6—C71.359 (3)Fe1—N32.2492 (15)
C6—N31.383 (2)Fe1—N52.1864 (16)
C6—H60.95O1—H1A0.86 (3)
C7—N41.372 (3)O1—H1B0.87 (4)
C7—H70.95Fe1—N5i2.1864 (16)
C8—N41.470 (2)Fe1—N1i2.2067 (15)
C8—H8A0.98Fe1—N3i2.2492 (15)
N1—C1—N2111.67 (17)N6—C12—H12B109.5
N1—C1—H1124.2H12A—C12—H12B109.5
N2—C1—H1124.2N6—C12—H12C109.5
C3—C2—N1109.97 (17)H12A—C12—H12C109.5
C3—C2—H2125H12B—C12—H12C109.5
N1—C2—H2125C1—N1—C2105.05 (16)
C2—C3—N2106.38 (16)C1—N1—Fe1127.11 (13)
C2—C3—H3126.8C2—N1—Fe1127.65 (13)
N2—C3—H3126.8C1—N2—C3106.93 (16)
N2—C4—H4A109.5C1—N2—C4125.37 (16)
N2—C4—H4B109.5C3—N2—C4127.52 (16)
H4A—C4—H4B109.5C5—N3—C6104.58 (15)
N2—C4—H4C109.5C5—N3—Fe1129.95 (13)
H4A—C4—H4C109.5C6—N3—Fe1125.47 (12)
H4B—C4—H4C109.5C5—N4—C7106.79 (16)
N3—C5—N4112.35 (17)C5—N4—C8126.96 (17)
N3—C5—H5123.8C7—N4—C8126.21 (16)
N4—C5—H5123.8C9—N5—C10104.96 (16)
C7—C6—N3109.87 (17)C9—N5—Fe1127.81 (13)
C7—C6—H6125.1C10—N5—Fe1126.91 (12)
N3—C6—H6125.1C9—N6—C11107.23 (16)
C6—C7—N4106.41 (16)C9—N6—C12125.65 (17)
C6—C7—H7126.8C11—N6—C12127.03 (17)
N4—C7—H7126.8H1A—O1—H1B104 (3)
N4—C8—H8A109.5N5—Fe1—N5i180.0
N4—C8—H8B109.5N5—Fe1—N187.00 (6)
H8A—C8—H8B109.5N5i—Fe1—N193.00 (6)
N4—C8—H8C109.5N5—Fe1—N1i93.00 (6)
H8A—C8—H8C109.5N5i—Fe1—N1i87.00 (6)
H8B—C8—H8C109.5N1—Fe1—N1i180.0
N5—C9—N6111.76 (17)N5—Fe1—N393.38 (6)
N5—C9—H9124.1N5i—Fe1—N386.62 (6)
N6—C9—H9124.1N1—Fe1—N388.58 (6)
C11—C10—N5110.10 (17)N1i—Fe1—N391.42 (6)
C11—C10—H10124.9N5—Fe1—N3i86.62 (6)
N5—C10—H10124.9N5i—Fe1—N3i93.38 (6)
C10—C11—N6105.94 (17)N1—Fe1—N3i91.42 (6)
C10—C11—H11127N1i—Fe1—N3i88.58 (6)
N6—C11—H11127N3—Fe1—N3i180.0
N6—C12—H12A109.5
Symmetry code: (i) x, y, z.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O1—H1A···Cl1ii0.86 (3)2.35 (3)3.1958 (18)171 (3)
O1—H1B···Cl10.87 (4)2.31 (4)3.1708 (19)172 (3)
Symmetry code: (ii) x+2, y+1, z+2.
 

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