Download citation
Download citation
link to html
The title compound, [Fe3O(C2H2ClO2)6(H2O)3]NO3·3H2O, contains an FeIII trimeric cation in which the three FeIII ions are at the corners of a slightly distorted triangle with an O atom in the centre. Two mono­chloro­acetate ligands bridge each pair of FeIII ions and a water mol­ecule coordinates each FeIII ion at the apex, opposite to the central O atom. Hence, the FeIII ions are surrounded by distorted oxygen octahedra. The distances between the FeIII ions and the central O atoms are considerably shorter than those between the FeIII ions and the other coordinated O atoms. The trimeric cations form a three-dimensional connected network via hydrogen-bonding interactions to extra-cluster water mol­ecules and nitrate anions.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536803026400/hb6001sup1.cif
Contains datablocks I, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536803026400/hb6001Isup2.hkl
Contains datablock I

CCDC reference: 231804

Key indicators

  • Single-crystal X-ray study
  • T = 293 K
  • R factor = 0.035
  • wR factor = 0.099
  • Data-to-parameter ratio = 13.4

checkCIF/PLATON results

No syntax errors found



Alert level B PLAT420_ALERT_2_B D-H Without Acceptor O4W - H4WB ... ? PLAT420_ALERT_2_B D-H Without Acceptor >O6W - >H6WA ... ? PLAT420_ALERT_2_B D-H Without Acceptor >O6W - >H6WB ... ?
Alert level C PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ? PLAT152_ALERT_1_C Supplied and Calc Volume s.u. Inconsistent ..... ? PLAT165_ALERT_3_C Nr. of Status R Flagged Non-Hydrogen Atoms ..... 1 PLAT242_ALERT_2_C Check Low U(eq) as Compared to Neighbors .... C2 PLAT242_ALERT_2_C Check Low U(eq) as Compared to Neighbors .... C10 PLAT244_ALERT_4_C Low Solvent U(eq) as Compared to Neighbors .... N1 PLAT301_ALERT_3_C Main Residue Disorder ......................... 5.00 Perc. PLAT302_ALERT_4_C Anion/Solvent Disorder ......................... 12.00 Perc. PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........ 14 PLAT757_ALERT_4_C D...A Calc 3.08458, Rep 3.085(3) ...... Senseless su O5W -O10 1.555 2.645 PLAT757_ALERT_4_C D...A Calc 3.08402, Rep 3.084(5) ...... Senseless su O5W -O102 1.555 1.555 PLAT757_ALERT_4_C D...A Calc 3.21290, Rep 3.214(6) ...... Senseless su O5W -O103 1.555 1.555 PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 25.70 Deg. CL1 -C2 -CL1' 1.555 1.555 1.555 PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 22.20 Deg. CL3' -C6 -CL3 1.555 1.555 1.555
0 ALERT level A = In general: serious problem 3 ALERT level B = Potentially serious problem 14 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 2 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 7 ALERT type 2 Indicator that the structure model may be wrong or deficient 2 ALERT type 3 Indicator that the structure quality may be low 6 ALERT type 4 Improvement, methodology, query or suggestion

Computing details top

Data collection: IPDS (Stoe & Cie, 1998); cell refinement: IPDS; data reduction: X-RED (Stoe & Cie, 1998); program(s) used to solve structure: SHELXS97 (Sheldrick, 1990); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997a); molecular graphics: SHELXTL (Sheldrick, 1997b); software used to prepare material for publication: SHELXTL.

Triaqua-1κO,2κO,3κO-hexakis-µ-monochloroacetato- 1:2κ4O:O';2:3κ4O:O';1:3κ4O:O'-µ3-oxo-triiron(III) nitrate trihydrate top
Crystal data top
[Fe3O(C2H2ClO2)6(H2O)3]NO3·3H2OF(000) = 1836
Mr = 914.57Dx = 1.878 Mg m3
Monoclinic, P21/cMo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ybcCell parameters from 24332 reflections
a = 12.523 (3) Åθ = 1.8–32.2°
b = 14.768 (3) ŵ = 1.91 mm1
c = 17.601 (4) ÅT = 293 K
β = 96.35 (3)°Block, red
V = 3235.1 (11) Å30.4 × 0.4 × 0.3 mm
Z = 4
Data collection top
Stoe IPDS II
diffractometer
5682 independent reflections
Radiation source: fine-focus sealed tube4634 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.038
φ scansθmax = 25.0°, θmin = 2.1°
Absorption correction: numerical
(IPDS; Stoe & Cie, 1998)
h = 1414
Tmin = 0.598, Tmax = 0.677k = 1717
20401 measured reflectionsl = 2020
Refinement top
Refinement on F2Secondary atom site location: difference Fourier map
Least-squares matrix: fullHydrogen site location: inferred from neighbouring sites
R[F2 > 2σ(F2)] = 0.035H-atom parameters constrained
wR(F2) = 0.099 w = 1/[σ2(Fo2) + (0.065P)2]
where P = (Fo2 + 2Fc2)/3
S = 1.06(Δ/σ)max = 0.001
5682 reflectionsΔρmax = 0.81 e Å3
425 parametersΔρmin = 0.62 e Å3
0 restraintsExtinction correction: SHELXL97 (Sheldrick, 1997a), Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4
Primary atom site location: structure-invariant direct methodsExtinction coefficient: 0.0037 (4)
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*/UeqOcc. (<1)
Fe10.16289 (3)0.53507 (3)0.26795 (3)0.02671 (14)
Fe20.15971 (3)0.69874 (3)0.39758 (3)0.02638 (13)
Fe30.38400 (3)0.58768 (3)0.37855 (3)0.02703 (13)
Cl10.3721 (8)0.6029 (10)0.0531 (2)0.087 (3)0.58 (2)
Cl1'0.3901 (6)0.5518 (15)0.0564 (3)0.098 (3)0.42 (2)
Cl20.40111 (10)0.26626 (8)0.45033 (7)0.0651 (3)
Cl30.0748 (13)0.723 (2)0.0951 (3)0.082 (4)0.54 (4)
Cl3'0.0353 (17)0.7569 (7)0.0936 (3)0.058 (3)0.46 (4)
Cl40.16233 (7)0.55964 (7)0.47384 (6)0.0480 (2)
Cl50.54314 (10)0.86320 (9)0.31807 (11)0.0871 (5)
Cl60.27184 (8)0.70058 (8)0.67022 (6)0.0532 (3)
O10.23500 (16)0.60744 (14)0.34763 (12)0.0265 (5)
O20.42305 (19)0.5769 (2)0.27254 (15)0.0467 (6)
O30.27375 (19)0.55714 (18)0.19306 (14)0.0385 (6)
O40.37267 (19)0.45131 (16)0.39057 (16)0.0414 (6)
O50.23616 (19)0.41828 (16)0.30239 (15)0.0394 (6)
O60.07765 (19)0.63709 (17)0.21230 (14)0.0375 (5)
O70.0731 (2)0.74207 (17)0.30216 (15)0.0437 (6)
O80.04009 (18)0.50689 (16)0.32835 (14)0.0365 (5)
O90.03890 (18)0.61447 (16)0.41758 (15)0.0367 (5)
O100.26591 (18)0.79940 (15)0.37992 (15)0.0374 (6)
O110.41725 (18)0.72095 (16)0.37511 (17)0.0430 (6)
O120.37796 (18)0.59348 (18)0.49122 (14)0.0379 (6)
O130.23212 (18)0.67743 (17)0.50410 (14)0.0368 (5)
O1W0.08128 (19)0.45735 (17)0.18504 (14)0.0394 (6)
H1WA0.11290.40640.18560.047*
H1WB0.08890.48200.14230.047*
O2W0.07216 (19)0.79589 (17)0.44474 (16)0.0421 (6)
H2WA0.01600.77210.45920.063*
H2WB0.05420.83650.41150.063*
O3W0.54858 (17)0.57309 (17)0.40605 (15)0.0389 (6)
H3WB0.56360.60200.44760.047*
H3WA0.58440.59870.37370.047*
C10.3718 (3)0.5750 (2)0.2081 (2)0.0367 (8)
C20.4394 (3)0.6004 (3)0.1461 (2)0.0529 (10)
H2A0.51260.58020.16030.063*
H2B0.44050.66580.14120.063*
C30.3107 (3)0.3977 (2)0.3531 (2)0.0346 (8)
C40.3251 (4)0.2973 (3)0.3646 (3)0.0569 (12)
H4A0.35960.27300.32230.068*
H4B0.25470.26950.36300.068*
C50.0503 (2)0.7123 (2)0.2364 (2)0.0321 (7)
C60.0180 (3)0.7771 (3)0.1863 (2)0.0487 (10)
H6A0.01340.83700.19370.058*
H6B0.08830.77930.20440.058*
C70.0034 (2)0.5450 (2)0.38399 (19)0.0285 (7)
C80.0915 (3)0.4962 (2)0.4113 (2)0.0359 (8)
H8A0.06600.44090.43690.043*
H8B0.14060.47920.36710.043*
C90.3635 (2)0.7916 (2)0.36991 (19)0.0303 (7)
C100.4178 (3)0.8787 (2)0.3520 (2)0.0406 (8)
H10A0.42740.91560.39780.049*
H10B0.37120.91170.31380.049*
C110.3152 (2)0.6358 (2)0.52996 (19)0.0307 (7)
C120.3476 (3)0.6314 (3)0.6148 (2)0.0389 (8)
H12A0.42260.64860.62470.047*
H12B0.34150.56910.63130.047*
N10.7387 (3)0.6175 (2)0.2832 (2)0.0493 (8)
O1010.6878 (3)0.6670 (2)0.3224 (2)0.0739 (10)
O1020.7062 (3)0.5407 (3)0.2676 (3)0.0844 (11)
O1030.8243 (3)0.6441 (3)0.2641 (3)0.1067 (17)
O4W0.85242 (18)0.80864 (17)0.38804 (16)0.0678 (9)
H4WA0.82100.76950.35800.081*
H4WB0.81760.81120.42680.081*
O5W0.86887 (18)0.47066 (17)0.16201 (16)0.0841 (12)
H5WA0.85860.42270.18750.101*
H5WB0.83470.51690.17490.101*
O6W0.1044 (5)0.9270 (4)0.5427 (3)0.094 (2)0.670 (8)
H6WA0.15740.89510.56150.112*0.670 (8)
H6WB0.12830.97210.51980.112*0.670 (8)
O7W0.7833 (13)0.9143 (8)0.5050 (7)0.098 (5)0.330 (8)
H7WA0.71740.92790.50580.118*0.330 (8)
H7WB0.80710.88720.54600.118*0.330 (8)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Fe10.0260 (2)0.0252 (2)0.0292 (3)0.00076 (17)0.00446 (17)0.00020 (19)
Fe20.0226 (2)0.0226 (2)0.0346 (3)0.00037 (16)0.00585 (17)0.00076 (19)
Fe30.0213 (2)0.0235 (2)0.0369 (3)0.00034 (16)0.00618 (17)0.00037 (19)
Cl10.087 (4)0.139 (6)0.0375 (13)0.034 (3)0.0191 (14)0.010 (2)
Cl1'0.101 (3)0.154 (8)0.047 (2)0.042 (4)0.0321 (19)0.020 (3)
Cl20.0728 (7)0.0418 (6)0.0756 (8)0.0042 (5)0.0139 (6)0.0149 (5)
Cl30.072 (4)0.133 (10)0.0389 (14)0.046 (6)0.0048 (17)0.002 (2)
Cl3'0.078 (6)0.063 (4)0.0303 (14)0.028 (3)0.0020 (18)0.0014 (14)
Cl40.0349 (4)0.0535 (6)0.0586 (6)0.0027 (4)0.0189 (4)0.0026 (5)
Cl50.0594 (7)0.0531 (7)0.1596 (15)0.0036 (5)0.0608 (8)0.0183 (8)
Cl60.0556 (6)0.0613 (7)0.0436 (5)0.0082 (5)0.0086 (4)0.0122 (5)
O10.0234 (10)0.0239 (11)0.0327 (12)0.0000 (8)0.0052 (8)0.0006 (9)
O20.0306 (12)0.0676 (18)0.0434 (15)0.0006 (12)0.0111 (11)0.0080 (14)
O30.0349 (13)0.0474 (15)0.0350 (13)0.0008 (10)0.0114 (10)0.0001 (11)
O40.0325 (12)0.0226 (12)0.0669 (18)0.0013 (9)0.0050 (11)0.0027 (12)
O50.0416 (13)0.0256 (12)0.0490 (15)0.0035 (10)0.0043 (11)0.0012 (11)
O60.0402 (13)0.0343 (13)0.0368 (13)0.0099 (10)0.0005 (10)0.0023 (11)
O70.0469 (14)0.0382 (14)0.0437 (15)0.0139 (11)0.0056 (11)0.0038 (12)
O80.0351 (12)0.0370 (13)0.0389 (14)0.0092 (10)0.0109 (10)0.0030 (11)
O90.0305 (11)0.0330 (13)0.0483 (14)0.0047 (10)0.0130 (10)0.0065 (11)
O100.0324 (12)0.0282 (12)0.0533 (15)0.0033 (9)0.0122 (10)0.0010 (11)
O110.0275 (11)0.0274 (13)0.0738 (19)0.0032 (10)0.0047 (11)0.0047 (12)
O120.0296 (12)0.0497 (15)0.0353 (13)0.0065 (10)0.0071 (10)0.0018 (11)
O130.0332 (12)0.0398 (13)0.0370 (13)0.0072 (10)0.0025 (10)0.0003 (11)
O1W0.0418 (13)0.0365 (13)0.0392 (14)0.0018 (10)0.0013 (10)0.0057 (11)
O2W0.0354 (12)0.0390 (14)0.0532 (16)0.0064 (10)0.0106 (11)0.0064 (12)
O3W0.0266 (11)0.0415 (14)0.0494 (15)0.0012 (10)0.0077 (10)0.0024 (12)
C10.0371 (19)0.0300 (17)0.046 (2)0.0049 (14)0.0190 (16)0.0012 (16)
C20.052 (2)0.060 (3)0.052 (2)0.0057 (19)0.0274 (19)0.010 (2)
C30.0280 (16)0.0266 (17)0.050 (2)0.0006 (13)0.0094 (15)0.0007 (16)
C40.053 (2)0.029 (2)0.083 (3)0.0038 (17)0.021 (2)0.006 (2)
C50.0243 (15)0.0304 (18)0.042 (2)0.0024 (13)0.0067 (13)0.0100 (16)
C60.048 (2)0.043 (2)0.054 (2)0.0087 (17)0.0017 (18)0.0147 (19)
C70.0254 (15)0.0268 (16)0.0329 (17)0.0017 (12)0.0017 (13)0.0046 (14)
C80.0306 (16)0.0389 (19)0.0392 (19)0.0080 (14)0.0092 (14)0.0009 (16)
C90.0315 (17)0.0259 (17)0.0335 (17)0.0050 (13)0.0041 (13)0.0011 (14)
C100.0365 (18)0.0298 (18)0.057 (2)0.0049 (14)0.0125 (16)0.0029 (17)
C110.0267 (15)0.0285 (16)0.0376 (18)0.0064 (13)0.0063 (13)0.0021 (15)
C120.0366 (18)0.045 (2)0.0357 (19)0.0033 (15)0.0049 (14)0.0001 (17)
N10.0403 (17)0.050 (2)0.060 (2)0.0063 (15)0.0130 (16)0.0121 (18)
O1010.075 (2)0.060 (2)0.092 (3)0.0108 (17)0.031 (2)0.0043 (19)
O1020.091 (3)0.061 (2)0.101 (3)0.0123 (19)0.006 (2)0.015 (2)
O1030.063 (2)0.102 (3)0.165 (5)0.001 (2)0.062 (3)0.041 (3)
O4W0.0586 (19)0.061 (2)0.082 (2)0.0081 (15)0.0015 (16)0.0166 (18)
O5W0.0531 (19)0.073 (2)0.127 (3)0.0043 (16)0.016 (2)0.043 (2)
O6W0.103 (4)0.104 (5)0.080 (4)0.047 (4)0.035 (3)0.071 (4)
O7W0.158 (13)0.066 (8)0.076 (8)0.042 (8)0.042 (8)0.023 (6)
Geometric parameters (Å, º) top
Fe1—O11.909 (2)O13—C111.250 (4)
Fe1—O82.007 (2)O1W—H1WA0.8501
Fe1—O52.015 (2)O1W—H1WB0.8500
Fe1—O62.034 (2)O2W—H2WA0.8500
Fe1—O1W2.040 (2)O2W—H2WB0.8501
Fe1—O32.043 (2)O3W—H3WB0.8501
Fe2—O11.914 (2)O3W—H3WA0.8510
Fe2—O72.001 (3)C1—C21.501 (5)
Fe2—O132.015 (2)C2—H2A0.9700
Fe2—O92.020 (2)C2—H2B0.9700
Fe2—O2W2.037 (2)C3—C41.505 (5)
Fe2—O102.041 (2)C4—H4A0.9700
Fe3—O11.907 (2)C4—H4B0.9700
Fe3—O21.987 (3)C5—C61.502 (5)
Fe3—O121.995 (2)C6—H6A0.9700
Fe3—O112.014 (2)C6—H6B0.9700
Fe3—O42.032 (2)C7—C81.513 (4)
Fe3—O3W2.076 (2)C8—H8A0.9700
Cl1—C21.757 (7)C8—H8B0.9700
Cl1'—C21.783 (12)C9—C101.505 (5)
Cl2—C41.754 (4)C10—H10A0.9700
Cl3—C61.863 (17)C10—H10B0.9700
Cl3'—C61.649 (7)C11—C121.504 (5)
Cl4—C81.759 (4)C12—H12A0.9700
Cl5—C101.755 (4)C12—H12B0.9700
Cl6—C121.762 (4)N1—O1031.223 (5)
O2—C11.240 (5)N1—O1021.226 (5)
O3—C11.255 (4)N1—O1011.230 (5)
O4—C31.245 (4)O4W—H4WA0.8497
O5—C31.256 (4)O4W—H4WB0.8500
O6—C51.250 (4)O5W—H5WA0.8551
O7—C51.242 (4)O5W—H5WB0.8503
O8—C71.260 (4)O6W—H6WA0.8500
O9—C71.241 (4)O6W—H6WB0.8500
O10—C91.259 (4)O7W—H7WA0.8500
O11—C91.240 (4)O7W—H7WB0.8500
O12—C111.261 (4)
O1—Fe1—O893.14 (9)O2—C1—O3126.4 (3)
O1—Fe1—O595.48 (10)O2—C1—C2112.5 (3)
O8—Fe1—O590.76 (11)O3—C1—C2121.1 (4)
O1—Fe1—O696.87 (10)C1—C2—Cl1115.5 (4)
O8—Fe1—O690.95 (10)C1—C2—Cl1'112.1 (5)
O5—Fe1—O6167.42 (10)Cl1—C2—Cl1'25.7 (2)
O1—Fe1—O1W177.95 (10)C1—C2—H2A109.2
O8—Fe1—O1W84.81 (10)Cl1—C2—H2A126.1
O5—Fe1—O1W84.78 (10)Cl1'—C2—H2A109.2
O6—Fe1—O1W82.96 (10)C1—C2—H2B109.2
O1—Fe1—O394.86 (10)Cl1—C2—H2B84.6
O8—Fe1—O3171.70 (10)Cl1'—C2—H2B109.2
O5—Fe1—O390.66 (11)H2A—C2—H2B107.9
O6—Fe1—O385.93 (10)O4—C3—O5126.4 (3)
O1W—Fe1—O387.17 (10)O4—C3—C4119.8 (3)
O1—Fe2—O795.09 (10)O5—C3—C4113.7 (3)
O1—Fe2—O1397.09 (9)C3—C4—Cl2114.7 (3)
O7—Fe2—O13167.77 (10)C3—C4—H4A108.6
O1—Fe2—O993.58 (9)Cl2—C4—H4A108.6
O7—Fe2—O989.78 (11)C3—C4—H4B108.6
O13—Fe2—O990.59 (10)Cl2—C4—H4B108.6
O1—Fe2—O2W176.27 (10)H4A—C4—H4B107.6
O7—Fe2—O2W81.40 (11)O7—C5—O6126.0 (3)
O13—Fe2—O2W86.45 (10)O7—C5—C6112.2 (3)
O9—Fe2—O2W85.17 (10)O6—C5—C6121.8 (3)
O1—Fe2—O1094.63 (9)C5—C6—Cl3'118.0 (4)
O7—Fe2—O1086.64 (11)C5—C6—Cl3111.7 (6)
O13—Fe2—O1091.24 (11)Cl3'—C6—Cl322.2 (2)
O9—Fe2—O10171.30 (10)C5—C6—H6A107.8
O2W—Fe2—O1086.46 (10)Cl3'—C6—H6A107.8
O1—Fe3—O294.53 (10)Cl3—C6—H6A128.2
O1—Fe3—O1297.68 (10)C5—C6—H6B107.8
O2—Fe3—O12167.79 (10)Cl3'—C6—H6B107.8
O1—Fe3—O1192.34 (9)Cl3—C6—H6B91.3
O2—Fe3—O1188.70 (12)H6A—C6—H6B107.2
O12—Fe3—O1191.07 (11)O9—C7—O8126.7 (3)
O1—Fe3—O495.97 (9)O9—C7—C8119.7 (3)
O2—Fe3—O492.59 (12)O8—C7—C8113.6 (3)
O12—Fe3—O485.89 (11)C7—C8—Cl4114.4 (3)
O11—Fe3—O4171.46 (10)C7—C8—H8A108.7
O1—Fe3—O3W175.75 (10)Cl4—C8—H8A108.7
O2—Fe3—O3W82.50 (11)C7—C8—H8B108.7
O12—Fe3—O3W85.32 (10)Cl4—C8—H8B108.7
O11—Fe3—O3W84.56 (10)H8A—C8—H8B107.6
O4—Fe3—O3W87.23 (10)O11—C9—O10126.5 (3)
Fe3—O1—Fe1119.49 (11)O11—C9—C10118.7 (3)
Fe3—O1—Fe2119.52 (11)O10—C9—C10114.8 (3)
Fe1—O1—Fe2120.99 (11)C9—C10—Cl5113.7 (3)
C1—O2—Fe3134.7 (2)C9—C10—H10A108.8
C1—O3—Fe1128.0 (2)Cl5—C10—H10A108.8
C3—O4—Fe3128.4 (2)C9—C10—H10B108.8
C3—O5—Fe1134.4 (2)Cl5—C10—H10B108.8
C5—O6—Fe1130.1 (2)H10A—C10—H10B107.7
C5—O7—Fe2135.8 (2)O13—C11—O12126.1 (3)
C7—O8—Fe1133.3 (2)O13—C11—C12120.3 (3)
C7—O9—Fe2131.4 (2)O12—C11—C12113.5 (3)
C9—O10—Fe2127.8 (2)C11—C12—Cl6115.0 (3)
C9—O11—Fe3135.4 (2)C11—C12—H12A108.5
C11—O12—Fe3130.8 (2)Cl6—C12—H12A108.5
C11—O13—Fe2133.3 (2)C11—C12—H12B108.5
Fe1—O1W—H1WA107.0Cl6—C12—H12B108.5
Fe1—O1W—H1WB107.2H12A—C12—H12B107.5
H1WA—O1W—H1WB106.9O103—N1—O102121.0 (4)
Fe2—O2W—H2WA109.4O103—N1—O101119.2 (4)
Fe2—O2W—H2WB109.2O102—N1—O101119.7 (4)
H2WA—O2W—H2WB109.5H4WA—O4W—H4WB106.6
Fe3—O3W—H3WB105.6H5WA—O5W—H5WB114.5
Fe3—O3W—H3WA112.4H6WA—O6W—H6WB108.6
H3WB—O3W—H3WA105.6H7WA—O7W—H7WB110.4
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O1W—H1WA···O4Wi0.852.022.721 (4)139
O1W—H1WB···O6Wii0.852.233.071 (5)168
O2W—H2WA···O4Wiii0.852.342.828 (3)117
O2W—H2WA···Cl3iv0.852.553.172 (10)130
O3W—H3WA···O1010.851.942.774 (4)166
O6W—H6WB···O7Wv0.852.082.904 (15)162
O4W—H4WA···O1010.852.293.071 (5)153
O4W—H4WA···O1030.852.493.258 (6)152
O4W—H4WB···O7W0.852.132.796 (12)135
O5W—H5WA···O10i0.862.603.085 (3)117
O5W—H5WB···O1020.852.443.084 (5)133
O5W—H5WB···O1030.852.463.214 (6)148
O7W—H7WA···Cl1vi0.852.463.08 (2)131
O7W—H7WB···Cl3vii0.852.303.03 (3)143
O6W—H6WA···Cl1iv0.852.713.365 (10)135
O6W—H6WB···O7Wv0.852.082.904 (15)162
Symmetry codes: (i) x+1, y1/2, z+1/2; (ii) x, y+3/2, z1/2; (iii) x1, y, z; (iv) x, y+3/2, z+1/2; (v) x+1, y+2, z+1; (vi) x+1, y+1/2, z+1/2; (vii) x+1, y+3/2, z+1/2.
 

Follow Acta Cryst. E
Sign up for e-alerts
Follow Acta Cryst. on Twitter
Follow us on facebook
Sign up for RSS feeds