μ-Oxo-bis­[trans-dichloro­(2,4,6-tri-2-pyridyl-1,3,5-triazine)iron(III)] dihydrate

Zibaseresht, R.; Robinson, W.T.; Hartshorn, R.M.

doi:10.1107/S1600536806014437

μ-Oxo-bis[trans-dichloro(2,4,6-tri-2-pyridyl-1,3,5-triazine)iron(III)] dihydrate

R. Zibaseresht, W. T. Robinson and R. M. Hartshorn

Two iron complexes of the tridentate ligand 2,4,6-tri-2-pyridyl-1,3,5-triazine (tpt, C₁₈H₁₂N₆) have been isolated and characterized. One is [Fe^II(tpt)₂]Cl₂·4H₂O, (II), and the other is the title dinuclear complex, [Fe^III₂Cl₄(μ-O)(tpt)]·2H₂O, (III), which has been crystallographically characterized. The coordination sphere around each Fe atom is a distorted octahedron formed by three N atoms from the tridentate site of one tpt ligand, coordinated in a meridional fashion, two Cl⁻ ions cis to the central donor of the tpt ligand, and an oxo bridging ligand trans to the tpt ligand. The Fe—N distances are in the range 2.124 (2)–2.202 (3) Å, the Fe—O—Fe angle is 176.13 (14)° and the Fe

Fe separation is 3.536 (2) Å.

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Supporting information

	Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806014437/bt2055sup1.cif Contains datablocks I, global
	Structure factor file (CIF format) https://doi.org/10.1107/S1600536806014437/bt2055Isup2.hkl Contains datablock I

CCDC reference: 608379

checkCIF report

Key indicators

Single-crystal X-ray study
T = 84 K
Mean (C-C) = 0.005 Å
Disorder in solvent or counterion
R factor = 0.042
wR factor = 0.125
Data-to-parameter ratio = 15.1

checkCIF/PLATON results

No syntax errors found



Alert level B
PLAT430_ALERT_2_B Short Inter D...A Contact  O2     ..  N6'     ..       2.76 Ang.

Alert level C
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density ....       3.31
PLAT214_ALERT_2_C Atom O2      (Anion/Solvent) ADP max/min Ratio         5.00 prolat
PLAT302_ALERT_4_C Anion/Solvent Disorder .........................      33.00 Perc.
PLAT311_ALERT_2_C Isolated Disordered Oxygen Atom (No H's ?) .....        >O2
PLAT311_ALERT_2_C Isolated Disordered Oxygen Atom (No H's ?) .....       <O2'
PLAT431_ALERT_2_C Short Inter HL..A Contact  Cl2'   ..  O2'     ..       3.12 Ang.
PLAT731_ALERT_1_C Bond    Calc     0.87(4), Rep   0.869(19) ......       2.11 su-Rat
              O1   -H1B     1.555   1.555
PLAT735_ALERT_1_C D-H     Calc     0.87(4), Rep   0.869(19) ......       2.11 su-Rat
              O1   -H1B     1.555   1.555
PLAT736_ALERT_1_C H...A   Calc     2.28(4), Rep   2.283(19) ......       2.11 su-Rat
              H1B  -CL2     1.555   1.555

Alert level G
FORMU01_ALERT_1_G  There is a discrepancy between the atom counts in the
            _chemical_formula_sum and _chemical_formula_moiety. This is
            usually due to the moiety formula being in the wrong format.
            Atom count from _chemical_formula_sum:   C36 H26 Cl4 Fe2 N12 O3
            Atom count from _chemical_formula_moiety:C36 H28 Cl4 Fe2 N12 O3

   0 ALERT level A = In general: serious problem
   1 ALERT level B = Potentially serious problem
  10 ALERT level C = Check and explain
   1 ALERT level G = General alerts; check

   5 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   6 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
   1 ALERT type 4 Improvement, methodology, query or suggestion

Computing details top

Data collection: SMART (Bruker, 1999); cell refinement: SAINT-Plus (Bruker, 1999); data reduction: SAINT-Plus; program(s) used to solve structure: SHELXTL (Sheldrick, 2001); program(s) used to refine structure: SHELXTL; molecular graphics: SHELXTL; software used to prepare material for publication: SHELXTL.

µ-Oxo-bis[trans-dichloro(2,4,6-tri-2-pyridyl-1,3,5-triazine)iron(III)] dihydrate top

Crystal data top

[Fe₂Cl₄O(C₁₈H₁₂N₆)₂]·2H₂O	F(000) = 1880
M_r = 928.19	D_x = 1.574 Mg m⁻³
Monoclinic, P2₁/c	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -p 2ybc	Cell parameters from 10768 reflections
a = 10.8726 (11) Å	θ = 2.3–26.3°
b = 15.8656 (16) Å	µ = 1.07 mm⁻¹
c = 22.747 (2) Å	T = 84 K
β = 93.135 (2)°	Rod, red
V = 3918.0 (7) Å³	0.45 × 0.35 × 0.10 mm
Z = 4

Data collection top

Bruker SMART CCD area-detector diffractometer	7995 independent reflections
Radiation source: fine-focus sealed tube	6159 reflections with I > 2σ(I)
Graphite monochromator	R_int = 0.041
Detector resolution: 8.192 pixels mm^-1	θ_max = 26.4°, θ_min = 2.3°
φ and ω scans	h = −13→13
Absorption correction: multi-scan (SADABS; Bruker, 1999)	k = −19→18
T_min = 0.699, T_max = 0.90	l = −28→28
34106 measured reflections

Refinement top

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)] = 0.042	Hydrogen site location: inferred from neighbouring sites
wR(F²) = 0.125	H atoms treated by a mixture of independent and constrained refinement
S = 1.05	w = 1/[σ²(F_o²) + (0.0653P)² + 4.758P] where P = (F_o² + 2F_c²)/3
7995 reflections	(Δ/σ)_max = 0.001
531 parameters	Δρ_max = 1.47 e Å⁻³
2 restraints	Δρ_min = −0.44 e Å⁻³

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

	x	y	z	U_iso*/U_eq	Occ. (<1)
Fe	0.34669 (4)	0.30169 (3)	0.773476 (18)	0.01932 (12)
N1	0.2569 (2)	0.31395 (16)	0.85362 (11)	0.0213 (5)
N2	0.1008 (2)	0.37606 (16)	0.90719 (11)	0.0223 (5)
N3	0.2227 (2)	0.26214 (17)	0.94798 (11)	0.0241 (6)
N4	0.4318 (2)	0.20933 (16)	0.83545 (11)	0.0213 (5)
N5	0.2068 (2)	0.39976 (16)	0.76000 (11)	0.0220 (5)
N6	−0.0181 (3)	0.3852 (2)	1.01130 (13)	0.0395 (8)
C1	0.1651 (3)	0.36917 (19)	0.85934 (13)	0.0201 (6)
C2	0.1326 (3)	0.3206 (2)	0.94991 (13)	0.0230 (7)
C3	0.2825 (3)	0.26183 (19)	0.89899 (13)	0.0208 (6)
C4	0.3846 (3)	0.20255 (19)	0.88925 (13)	0.0212 (6)
C5	0.4262 (3)	0.1448 (2)	0.93107 (13)	0.0257 (7)
H5	0.3903	0.1418	0.9682	0.031*
C6	0.5216 (3)	0.0913 (2)	0.91763 (14)	0.0290 (7)
H6	0.5526	0.0509	0.9454	0.035*
C7	0.5709 (3)	0.0980 (2)	0.86293 (14)	0.0288 (7)
H7	0.6363	0.0620	0.8529	0.035*
C8	0.5243 (3)	0.1577 (2)	0.82255 (14)	0.0255 (7)
H8	0.5588	0.1620	0.7852	0.031*
C9	0.1390 (3)	0.42117 (19)	0.80607 (13)	0.0209 (6)
C10	0.0533 (3)	0.4853 (2)	0.80282 (14)	0.0273 (7)
H10	0.0067	0.4988	0.8357	0.033*
C11	0.0369 (3)	0.5297 (2)	0.75048 (15)	0.0332 (8)
H11	−0.0200	0.5752	0.7473	0.040*
C12	0.1042 (3)	0.5072 (2)	0.70287 (15)	0.0342 (8)
H12	0.0929	0.5363	0.6665	0.041*
C13	0.1879 (3)	0.4419 (2)	0.70909 (14)	0.0269 (7)
H13	0.2335	0.4262	0.6763	0.032*
C14	0.0629 (3)	0.3222 (2)	1.00481 (13)	0.0264 (7)
C15	0.0870 (3)	0.2608 (2)	1.04570 (14)	0.0299 (7)
H15	0.1448	0.2174	1.0389	0.036*
C16	0.0262 (4)	0.2631 (3)	1.09659 (16)	0.0400 (9)
H16	0.0416	0.2212	1.1259	0.048*
C17	−0.0575 (3)	0.3264 (3)	1.10539 (15)	0.0369 (9)
H17	−0.1007	0.3283	1.1406	0.044*
C18	−0.0778 (3)	0.3866 (3)	1.06261 (16)	0.0399 (9)
H18	−0.1351	0.4304	1.0688	0.048*
Cl1	0.18457 (7)	0.20129 (5)	0.74884 (3)	0.02390 (17)
Cl2	0.48121 (8)	0.41148 (6)	0.81084 (4)	0.0338 (2)
Fe'	0.50388 (4)	0.28090 (3)	0.642326 (19)	0.02475 (13)
N1'	0.5982 (3)	0.26543 (17)	0.56351 (11)	0.0260 (6)
N2'	0.6268 (3)	0.19034 (18)	0.47618 (11)	0.0286 (6)
N3'	0.7535 (3)	0.31016 (19)	0.50210 (11)	0.0298 (6)
N4'	0.6395 (2)	0.38262 (17)	0.64003 (11)	0.0265 (6)
N5'	0.4217 (2)	0.17165 (17)	0.59600 (11)	0.0252 (6)
N6'	0.8774 (3)	0.2872 (2)	0.40243 (13)	0.0382 (8)
C1'	0.5687 (3)	0.2039 (2)	0.52561 (13)	0.0256 (7)
C2'	0.7187 (3)	0.2458 (2)	0.46650 (14)	0.0290 (7)
C3'	0.6889 (3)	0.3173 (2)	0.55010 (14)	0.0272 (7)
C4'	0.7116 (3)	0.3857 (2)	0.59336 (14)	0.0283 (7)
C5'	0.7965 (3)	0.4492 (2)	0.58617 (16)	0.0344 (8)
H5'	0.8465	0.4495	0.5532	0.041*
C6'	0.8068 (3)	0.5124 (2)	0.62821 (17)	0.0382 (9)
H6'	0.8634	0.5574	0.6242	0.046*
C7'	0.7338 (3)	0.5092 (2)	0.67625 (16)	0.0335 (8)
H7'	0.7402	0.5515	0.7058	0.040*
C8'	0.6513 (3)	0.4432 (2)	0.68044 (14)	0.0292 (7)
H8'	0.6012	0.4412	0.7134	0.035*
C9'	0.4655 (3)	0.1510 (2)	0.54287 (13)	0.0259 (7)
C10'	0.4159 (3)	0.0861 (2)	0.50849 (14)	0.0281 (7)
H10'	0.4461	0.0745	0.4709	0.034*
C11'	0.3217 (3)	0.0386 (2)	0.52990 (16)	0.0335 (8)
H11'	0.2866	−0.0068	0.5075	0.040*
C12'	0.2793 (3)	0.0582 (2)	0.58457 (16)	0.0345 (8)
H12'	0.2155	0.0259	0.6004	0.041*
C13'	0.3311 (3)	0.1257 (2)	0.61596 (15)	0.0291 (7)
H13'	0.3004	0.1394	0.6531	0.035*
C14'	0.7826 (3)	0.2351 (2)	0.41099 (14)	0.0323 (8)
C15'	0.7408 (4)	0.1764 (3)	0.36953 (16)	0.0430 (10)
H15'	0.6750	0.1395	0.3774	0.052*
C16'	0.7969 (4)	0.1726 (3)	0.31636 (17)	0.0495 (11)
H16'	0.7686	0.1339	0.2868	0.059*
C17'	0.8933 (4)	0.2250 (3)	0.30700 (16)	0.0439 (10)
H17'	0.9333	0.2233	0.2709	0.053*
C18'	0.9319 (4)	0.2808 (3)	0.35099 (16)	0.0417 (10)
H18'	1.0002	0.3162	0.3445	0.050*
Cl1'	0.66678 (8)	0.19573 (5)	0.68666 (4)	0.0317 (2)
Cl2'	0.37070 (8)	0.37540 (5)	0.58502 (3)	0.0314 (2)
O	0.4214 (2)	0.28893 (14)	0.70697 (9)	0.0266 (5)
O1	0.3334 (2)	0.52962 (16)	0.89312 (11)	0.0334 (6)
H1A	0.332 (4)	0.5763 (18)	0.8721 (16)	0.050*
H1B	0.375 (4)	0.495 (2)	0.8719 (16)	0.050*
O2'	0.1079 (8)	0.4520 (10)	0.5617 (4)	0.075 (5)	0.293 (9)
O2	−0.0181 (8)	0.4297 (5)	0.4538 (3)	0.162 (5)	0.707 (9)

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
Fe	0.0195 (2)	0.0186 (2)	0.0204 (2)	0.00214 (17)	0.00585 (16)	−0.00048 (16)
N1	0.0205 (13)	0.0220 (13)	0.0217 (13)	0.0006 (11)	0.0040 (10)	−0.0030 (10)
N2	0.0214 (14)	0.0253 (14)	0.0206 (12)	−0.0004 (11)	0.0034 (10)	−0.0048 (10)
N3	0.0253 (14)	0.0266 (14)	0.0207 (12)	−0.0002 (12)	0.0026 (10)	−0.0037 (10)
N4	0.0211 (14)	0.0201 (13)	0.0228 (12)	0.0021 (11)	0.0022 (10)	−0.0033 (10)
N5	0.0207 (14)	0.0188 (13)	0.0269 (13)	0.0015 (11)	0.0052 (10)	−0.0005 (10)
N6	0.0352 (18)	0.055 (2)	0.0288 (15)	0.0077 (16)	0.0040 (13)	−0.0029 (14)
C1	0.0164 (15)	0.0191 (15)	0.0249 (15)	−0.0001 (12)	0.0020 (11)	−0.0056 (12)
C2	0.0200 (16)	0.0253 (16)	0.0239 (15)	−0.0024 (13)	0.0036 (12)	−0.0075 (12)
C3	0.0208 (16)	0.0196 (15)	0.0220 (14)	−0.0017 (12)	0.0017 (12)	−0.0042 (11)
C4	0.0221 (16)	0.0205 (15)	0.0211 (14)	−0.0011 (13)	0.0012 (12)	−0.0039 (11)
C5	0.0297 (18)	0.0271 (17)	0.0201 (15)	0.0003 (14)	0.0004 (12)	−0.0015 (12)
C6	0.0343 (19)	0.0254 (17)	0.0268 (16)	0.0053 (14)	−0.0038 (14)	−0.0008 (13)
C7	0.0257 (18)	0.0271 (18)	0.0336 (18)	0.0081 (14)	0.0020 (13)	−0.0035 (13)
C8	0.0243 (17)	0.0268 (17)	0.0259 (16)	0.0023 (14)	0.0065 (13)	−0.0039 (13)
C9	0.0187 (16)	0.0203 (15)	0.0240 (15)	−0.0021 (12)	0.0033 (11)	−0.0026 (12)
C10	0.0224 (17)	0.0301 (18)	0.0301 (16)	0.0047 (14)	0.0064 (13)	−0.0038 (13)
C11	0.0298 (19)	0.0311 (19)	0.0387 (19)	0.0133 (15)	0.0025 (15)	0.0022 (14)
C12	0.040 (2)	0.0318 (19)	0.0313 (18)	0.0080 (16)	0.0051 (15)	0.0081 (14)
C13	0.0280 (18)	0.0260 (17)	0.0274 (16)	0.0033 (14)	0.0077 (13)	0.0029 (13)
C14	0.0227 (17)	0.0350 (19)	0.0216 (15)	0.0012 (14)	0.0026 (12)	−0.0077 (13)
C15	0.034 (2)	0.0295 (18)	0.0273 (16)	0.0032 (15)	0.0129 (14)	−0.0042 (13)
C16	0.042 (2)	0.046 (2)	0.0329 (19)	−0.0010 (18)	0.0106 (16)	0.0005 (16)
C17	0.031 (2)	0.054 (2)	0.0276 (17)	−0.0014 (17)	0.0114 (14)	−0.0097 (16)
C18	0.028 (2)	0.060 (3)	0.0326 (19)	0.0109 (18)	0.0063 (14)	−0.0026 (17)
Cl1	0.0238 (4)	0.0214 (4)	0.0268 (4)	−0.0026 (3)	0.0039 (3)	0.0007 (3)
Cl2	0.0271 (4)	0.0330 (5)	0.0420 (5)	−0.0050 (3)	0.0068 (3)	−0.0115 (4)
Fe'	0.0280 (3)	0.0248 (3)	0.0223 (2)	−0.0057 (2)	0.00973 (18)	−0.00622 (17)
N1'	0.0284 (15)	0.0275 (14)	0.0230 (13)	−0.0004 (12)	0.0074 (11)	−0.0037 (11)
N2'	0.0302 (16)	0.0351 (16)	0.0207 (13)	0.0079 (13)	0.0035 (11)	−0.0032 (11)
N3'	0.0280 (15)	0.0404 (17)	0.0216 (13)	0.0042 (13)	0.0066 (11)	0.0038 (11)
N4'	0.0256 (15)	0.0269 (15)	0.0275 (14)	−0.0021 (12)	0.0067 (11)	−0.0017 (11)
N5'	0.0253 (15)	0.0252 (14)	0.0254 (13)	0.0011 (12)	0.0038 (11)	−0.0062 (11)
N6'	0.0409 (19)	0.0424 (19)	0.0326 (16)	0.0122 (15)	0.0148 (13)	0.0088 (13)
C1'	0.0254 (17)	0.0288 (17)	0.0228 (15)	0.0067 (14)	0.0017 (12)	−0.0029 (12)
C2'	0.0260 (18)	0.038 (2)	0.0227 (15)	0.0105 (15)	0.0036 (13)	0.0044 (14)
C3'	0.0229 (17)	0.0324 (18)	0.0266 (16)	0.0011 (14)	0.0041 (13)	0.0032 (13)
C4'	0.0276 (18)	0.0315 (18)	0.0261 (16)	−0.0006 (15)	0.0044 (13)	0.0023 (13)
C5'	0.0284 (19)	0.038 (2)	0.0370 (19)	−0.0045 (16)	0.0067 (15)	0.0059 (15)
C6'	0.033 (2)	0.034 (2)	0.047 (2)	−0.0114 (16)	−0.0014 (16)	0.0021 (16)
C7'	0.033 (2)	0.0286 (18)	0.0379 (19)	−0.0035 (15)	−0.0018 (15)	−0.0037 (15)
C8'	0.0280 (18)	0.0308 (19)	0.0290 (17)	0.0004 (15)	0.0030 (13)	−0.0025 (13)
C9'	0.0262 (17)	0.0274 (17)	0.0240 (15)	0.0084 (14)	0.0012 (13)	−0.0046 (12)
C10'	0.0269 (18)	0.0292 (18)	0.0278 (16)	0.0094 (14)	−0.0032 (13)	−0.0093 (13)
C11'	0.0294 (19)	0.0276 (18)	0.042 (2)	0.0061 (15)	−0.0060 (15)	−0.0135 (15)
C12'	0.0270 (19)	0.0301 (19)	0.047 (2)	−0.0026 (15)	0.0054 (15)	−0.0039 (15)
C13'	0.0274 (18)	0.0304 (18)	0.0300 (17)	0.0003 (15)	0.0051 (13)	−0.0053 (13)
C14'	0.0288 (19)	0.045 (2)	0.0237 (16)	0.0153 (17)	0.0050 (13)	0.0056 (14)
C15'	0.034 (2)	0.066 (3)	0.0295 (19)	0.0068 (19)	0.0053 (15)	−0.0054 (18)
C16'	0.039 (2)	0.081 (3)	0.0289 (19)	0.006 (2)	0.0069 (16)	−0.0099 (19)
C17'	0.040 (2)	0.068 (3)	0.0253 (18)	0.021 (2)	0.0116 (15)	0.0073 (17)
C18'	0.045 (2)	0.047 (2)	0.0347 (19)	0.0160 (19)	0.0177 (17)	0.0146 (17)
Cl1'	0.0298 (4)	0.0365 (5)	0.0296 (4)	0.0021 (4)	0.0080 (3)	−0.0041 (3)
Cl2'	0.0393 (5)	0.0309 (4)	0.0246 (4)	−0.0006 (4)	0.0062 (3)	−0.0023 (3)
O	0.0280 (12)	0.0266 (12)	0.0262 (11)	−0.0028 (10)	0.0093 (9)	−0.0015 (9)
O1	0.0366 (15)	0.0337 (14)	0.0306 (13)	−0.0013 (12)	0.0085 (10)	0.0007 (10)
O2'	0.023 (5)	0.174 (15)	0.027 (5)	0.033 (7)	−0.007 (4)	−0.014 (6)
O2	0.215 (9)	0.163 (8)	0.123 (6)	−0.142 (7)	0.140 (6)	−0.079 (5)

Geometric parameters (Å, º) top

Fe—O	1.767 (2)	Fe'—N4'	2.188 (3)
Fe—N1	2.124 (2)	Fe'—N5'	2.193 (3)
Fe—N5	2.186 (3)	Fe'—Cl1'	2.4051 (10)
Fe—N4	2.202 (3)	Fe'—Cl2'	2.4162 (10)
Fe—Cl2	2.3999 (9)	N1'—C1'	1.330 (4)
Fe—Cl1	2.4187 (9)	N1'—C3'	1.332 (4)
N1—C3	1.340 (4)	N2'—C1'	1.337 (4)
N1—C1	1.340 (4)	N2'—C2'	1.358 (5)
N2—C1	1.330 (4)	N3'—C3'	1.335 (4)
N2—C2	1.342 (4)	N3'—C2'	1.345 (5)
N3—C3	1.321 (4)	N4'—C8'	1.332 (4)
N3—C2	1.351 (4)	N4'—C4'	1.355 (4)
N4—C8	1.341 (4)	N5'—C13'	1.326 (4)
N4—C4	1.357 (4)	N5'—C9'	1.362 (4)
N5—C13	1.343 (4)	N6'—C18'	1.344 (4)
N5—C9	1.357 (4)	N6'—C14'	1.345 (5)
N6—C14	1.345 (5)	C1'—C9'	1.472 (5)
N6—C18	1.367 (4)	C2'—C14'	1.484 (4)
C1—C9	1.480 (4)	C3'—C4'	1.477 (5)
C2—C14	1.496 (4)	C4'—C5'	1.382 (5)
C3—C4	1.480 (4)	C5'—C6'	1.386 (5)
C4—C5	1.378 (4)	C5'—H5'	0.9500
C5—C6	1.388 (5)	C6'—C7'	1.387 (5)
C5—H5	0.9500	C6'—H6'	0.9500
C6—C7	1.385 (5)	C7'—C8'	1.385 (5)
C6—H6	0.9500	C7'—H7'	0.9500
C7—C8	1.396 (5)	C8'—H8'	0.9500
C7—H7	0.9500	C9'—C10'	1.385 (4)
C8—H8	0.9500	C10'—C11'	1.382 (5)
C9—C10	1.379 (4)	C10'—H10'	0.9500
C10—C11	1.387 (5)	C11'—C12'	1.385 (5)
C10—H10	0.9500	C11'—H11'	0.9500
C11—C12	1.387 (5)	C12'—C13'	1.388 (5)
C11—H11	0.9500	C12'—H12'	0.9500
C12—C13	1.382 (5)	C13'—H13'	0.9500
C12—H12	0.9500	C14'—C15'	1.383 (5)
C13—H13	0.9500	C15'—C16'	1.385 (5)
C14—C15	1.363 (5)	C15'—H15'	0.9500
C15—C16	1.365 (5)	C16'—C17'	1.364 (6)
C15—H15	0.9500	C16'—H16'	0.9500
C16—C17	1.377 (6)	C17'—C18'	1.383 (6)
C16—H16	0.9500	C17'—H17'	0.9500
C17—C18	1.373 (5)	C18'—H18'	0.9500
C17—H17	0.9500	O1—H1A	0.881 (19)
C18—H18	0.9500	O1—H1B	0.869 (19)
Fe'—O	1.769 (2)	O2'—O2	2.768 (12)
Fe'—N1'	2.127 (3)

O—Fe—N1	178.68 (10)	O—Fe'—N4'	109.86 (10)
O—Fe—N5	108.07 (10)	N1'—Fe'—N4'	73.06 (10)
N1—Fe—N5	72.91 (10)	O—Fe'—N5'	104.16 (10)
O—Fe—N4	105.97 (10)	N1'—Fe'—N5'	72.92 (10)
N1—Fe—N4	73.04 (9)	N4'—Fe'—N5'	145.95 (10)
N5—Fe—N4	145.94 (10)	O—Fe'—Cl1'	95.01 (8)
O—Fe—Cl2	94.97 (8)	N1'—Fe'—Cl1'	84.88 (8)
N1—Fe—Cl2	85.95 (7)	N4'—Fe'—Cl1'	86.72 (8)
N5—Fe—Cl2	86.50 (7)	N5'—Fe'—Cl1'	91.64 (8)
N4—Fe—Cl2	91.70 (7)	O—Fe'—Cl2'	95.02 (8)
O—Fe—Cl1	95.13 (8)	N1'—Fe'—Cl2'	85.36 (8)
N1—Fe—Cl1	84.01 (7)	N4'—Fe'—Cl2'	85.08 (8)
N5—Fe—Cl1	86.77 (7)	N5'—Fe'—Cl2'	90.86 (8)
N4—Fe—Cl1	89.17 (7)	Cl1'—Fe'—Cl2'	168.74 (4)
Cl2—Fe—Cl1	169.21 (3)	C1'—N1'—C3'	117.4 (3)
C3—N1—C1	117.0 (3)	C1'—N1'—Fe'	121.4 (2)
C3—N1—Fe	121.2 (2)	C3'—N1'—Fe'	121.2 (2)
C1—N1—Fe	121.6 (2)	C1'—N2'—C2'	114.7 (3)
C1—N2—C2	114.4 (3)	C3'—N3'—C2'	114.4 (3)
C3—N3—C2	114.9 (3)	C8'—N4'—C4'	118.5 (3)
C8—N4—C4	118.3 (3)	C8'—N4'—Fe'	123.8 (2)
C8—N4—Fe	124.0 (2)	C4'—N4'—Fe'	117.7 (2)
C4—N4—Fe	117.6 (2)	C13'—N5'—C9'	118.3 (3)
C13—N5—C9	118.5 (3)	C13'—N5'—Fe'	124.1 (2)
C13—N5—Fe	123.2 (2)	C9'—N5'—Fe'	117.6 (2)
C9—N5—Fe	118.2 (2)	C18'—N6'—C14'	117.2 (3)
C14—N6—C18	116.7 (3)	N1'—C1'—N2'	123.7 (3)
N2—C1—N1	124.1 (3)	N1'—C1'—C9'	113.9 (3)
N2—C1—C9	122.6 (3)	N2'—C1'—C9'	122.4 (3)
N1—C1—C9	113.3 (3)	N3'—C2'—N2'	125.4 (3)
N2—C2—N3	125.8 (3)	N3'—C2'—C14'	118.1 (3)
N2—C2—C14	118.1 (3)	N2'—C2'—C14'	116.5 (3)
N3—C2—C14	116.1 (3)	N1'—C3'—N3'	124.4 (3)
N3—C3—N1	123.8 (3)	N1'—C3'—C4'	113.6 (3)
N3—C3—C4	122.4 (3)	N3'—C3'—C4'	122.0 (3)
N1—C3—C4	113.8 (3)	N4'—C4'—C5'	122.5 (3)
N4—C4—C5	123.3 (3)	N4'—C4'—C3'	114.4 (3)
N4—C4—C3	114.1 (3)	C5'—C4'—C3'	123.1 (3)
C5—C4—C3	122.6 (3)	C4'—C5'—C6'	118.4 (3)
C4—C5—C6	118.4 (3)	C4'—C5'—H5'	120.8
C4—C5—H5	120.8	C6'—C5'—H5'	120.8
C6—C5—H5	120.8	C5'—C6'—C7'	119.2 (3)
C7—C6—C5	118.8 (3)	C5'—C6'—H6'	120.4
C7—C6—H6	120.6	C7'—C6'—H6'	120.4
C5—C6—H6	120.6	C8'—C7'—C6'	118.9 (3)
C6—C7—C8	119.9 (3)	C8'—C7'—H7'	120.5
C6—C7—H7	120.0	C6'—C7'—H7'	120.5
C8—C7—H7	120.0	N4'—C8'—C7'	122.4 (3)
N4—C8—C7	121.3 (3)	N4'—C8'—H8'	118.8
N4—C8—H8	119.3	C7'—C8'—H8'	118.8
C7—C8—H8	119.3	N5'—C9'—C10'	122.4 (3)
N5—C9—C10	122.5 (3)	N5'—C9'—C1'	114.1 (3)
N5—C9—C1	113.9 (3)	C10'—C9'—C1'	123.5 (3)
C10—C9—C1	123.6 (3)	C11'—C10'—C9'	118.7 (3)
C9—C10—C11	118.4 (3)	C11'—C10'—H10'	120.7
C9—C10—H10	120.8	C9'—C10'—H10'	120.7
C11—C10—H10	120.8	C10'—C11'—C12'	118.9 (3)
C12—C11—C10	119.4 (3)	C10'—C11'—H11'	120.6
C12—C11—H11	120.3	C12'—C11'—H11'	120.6
C10—C11—H11	120.3	C11'—C12'—C13'	119.3 (3)
C13—C12—C11	119.1 (3)	C11'—C12'—H12'	120.3
C13—C12—H12	120.5	C13'—C12'—H12'	120.3
C11—C12—H12	120.5	N5'—C13'—C12'	122.4 (3)
N5—C13—C12	122.0 (3)	N5'—C13'—H13'	118.8
N5—C13—H13	119.0	C12'—C13'—H13'	118.8
C12—C13—H13	119.0	N6'—C14'—C15'	122.7 (3)
N6—C14—C15	124.0 (3)	N6'—C14'—C2'	116.8 (3)
N6—C14—C2	118.0 (3)	C15'—C14'—C2'	120.4 (3)
C15—C14—C2	118.0 (3)	C14'—C15'—C16'	118.8 (4)
C14—C15—C16	118.4 (3)	C14'—C15'—H15'	120.6
C14—C15—H15	120.8	C16'—C15'—H15'	120.6
C16—C15—H15	120.8	C17'—C16'—C15'	119.2 (4)
C15—C16—C17	119.9 (4)	C17'—C16'—H16'	120.4
C15—C16—H16	120.1	C15'—C16'—H16'	120.4
C17—C16—H16	120.1	C16'—C17'—C18'	118.8 (3)
C18—C17—C16	119.1 (3)	C16'—C17'—H17'	120.6
C18—C17—H17	120.5	C18'—C17'—H17'	120.6
C16—C17—H17	120.5	N6'—C18'—C17'	123.3 (4)
N6—C18—C17	121.9 (4)	N6'—C18'—H18'	118.4
N6—C18—H18	119.0	C17'—C18'—H18'	118.4
C17—C18—H18	119.0	Fe—O—Fe'	176.13 (14)
O—Fe'—N1'	177.07 (11)	H1A—O1—H1B	103 (4)

N5—Fe—N1—C3	174.7 (3)	N4'—Fe'—N1'—C1'	−178.4 (3)
N4—Fe—N1—C3	−4.7 (2)	N5'—Fe'—N1'—C1'	0.2 (2)
Cl2—Fe—N1—C3	−97.7 (2)	Cl1'—Fe'—N1'—C1'	93.5 (2)
Cl1—Fe—N1—C3	86.3 (2)	Cl2'—Fe'—N1'—C1'	−92.2 (2)
N5—Fe—N1—C1	0.5 (2)	N4'—Fe'—N1'—C3'	1.4 (2)
N4—Fe—N1—C1	−179.0 (2)	N5'—Fe'—N1'—C3'	179.9 (3)
Cl2—Fe—N1—C1	88.0 (2)	Cl1'—Fe'—N1'—C3'	−86.8 (2)
Cl1—Fe—N1—C1	−88.0 (2)	Cl2'—Fe'—N1'—C3'	87.6 (2)
O—Fe—N4—C8	1.9 (3)	O—Fe'—N4'—C8'	−3.3 (3)
N1—Fe—N4—C8	−179.0 (3)	N1'—Fe'—N4'—C8'	176.9 (3)
N5—Fe—N4—C8	180.0 (2)	N5'—Fe'—N4'—C8'	174.5 (2)
Cl2—Fe—N4—C8	−93.7 (2)	Cl1'—Fe'—N4'—C8'	−97.4 (3)
Cl1—Fe—N4—C8	97.0 (2)	Cl2'—Fe'—N4'—C8'	90.3 (3)
O—Fe—N4—C4	−175.8 (2)	O—Fe'—N4'—C4'	179.7 (2)
N1—Fe—N4—C4	3.3 (2)	N1'—Fe'—N4'—C4'	−0.1 (2)
N5—Fe—N4—C4	2.3 (3)	N5'—Fe'—N4'—C4'	−2.5 (3)
Cl2—Fe—N4—C4	88.6 (2)	Cl1'—Fe'—N4'—C4'	85.5 (2)
Cl1—Fe—N4—C4	−80.7 (2)	Cl2'—Fe'—N4'—C4'	−86.8 (2)
O—Fe—N5—C13	−1.4 (3)	O—Fe'—N5'—C13'	−0.4 (3)
N1—Fe—N5—C13	179.5 (3)	N1'—Fe'—N5'—C13'	179.4 (3)
N4—Fe—N5—C13	−179.5 (2)	N4'—Fe'—N5'—C13'	−178.2 (2)
Cl2—Fe—N5—C13	92.7 (2)	Cl1'—Fe'—N5'—C13'	95.2 (3)
Cl1—Fe—N5—C13	−95.7 (2)	Cl2'—Fe'—N5'—C13'	−95.8 (3)
O—Fe—N5—C9	−178.9 (2)	O—Fe'—N5'—C9'	178.4 (2)
N1—Fe—N5—C9	2.1 (2)	N1'—Fe'—N5'—C9'	−1.9 (2)
N4—Fe—N5—C9	3.1 (3)	N4'—Fe'—N5'—C9'	0.5 (3)
Cl2—Fe—N5—C9	−84.8 (2)	Cl1'—Fe'—N5'—C9'	−86.1 (2)
Cl1—Fe—N5—C9	86.8 (2)	Cl2'—Fe'—N5'—C9'	83.0 (2)
C2—N2—C1—N1	−2.0 (4)	C3'—N1'—C1'—N2'	1.7 (5)
C2—N2—C1—C9	176.3 (3)	Fe'—N1'—C1'—N2'	−178.5 (2)
C3—N1—C1—N2	1.4 (4)	C3'—N1'—C1'—C9'	−178.4 (3)
Fe—N1—C1—N2	175.8 (2)	Fe'—N1'—C1'—C9'	1.4 (4)
C3—N1—C1—C9	−177.1 (3)	C2'—N2'—C1'—N1'	−1.1 (5)
Fe—N1—C1—C9	−2.6 (3)	C2'—N2'—C1'—C9'	179.0 (3)
C1—N2—C2—N3	1.3 (4)	C3'—N3'—C2'—N2'	−0.3 (5)
C1—N2—C2—C14	−178.5 (3)	C3'—N3'—C2'—C14'	177.8 (3)
C3—N3—C2—N2	0.1 (5)	C1'—N2'—C2'—N3'	0.4 (5)
C3—N3—C2—C14	179.8 (3)	C1'—N2'—C2'—C14'	−177.8 (3)
C2—N3—C3—N1	−0.8 (4)	C1'—N1'—C3'—N3'	−1.7 (5)
C2—N3—C3—C4	179.6 (3)	Fe'—N1'—C3'—N3'	178.6 (2)
C1—N1—C3—N3	0.2 (4)	C1'—N1'—C3'—C4'	177.5 (3)
Fe—N1—C3—N3	−174.3 (2)	Fe'—N1'—C3'—C4'	−2.2 (4)
C1—N1—C3—C4	179.8 (2)	C2'—N3'—C3'—N1'	0.9 (5)
Fe—N1—C3—C4	5.3 (3)	C2'—N3'—C3'—C4'	−178.2 (3)
C8—N4—C4—C5	−0.6 (4)	C8'—N4'—C4'—C5'	−0.1 (5)
Fe—N4—C4—C5	177.2 (2)	Fe'—N4'—C4'—C5'	177.1 (3)
C8—N4—C4—C3	−179.6 (3)	C8'—N4'—C4'—C3'	−178.1 (3)
Fe—N4—C4—C3	−1.8 (3)	Fe'—N4'—C4'—C3'	−0.9 (4)
N3—C3—C4—N4	177.6 (3)	N1'—C3'—C4'—N4'	2.0 (4)
N1—C3—C4—N4	−2.0 (4)	N3'—C3'—C4'—N4'	−178.8 (3)
N3—C3—C4—C5	−1.5 (5)	N1'—C3'—C4'—C5'	−176.1 (3)
N1—C3—C4—C5	178.9 (3)	N3'—C3'—C4'—C5'	3.1 (5)
N4—C4—C5—C6	0.4 (5)	N4'—C4'—C5'—C6'	−0.6 (5)
C3—C4—C5—C6	179.4 (3)	C3'—C4'—C5'—C6'	177.3 (3)
C4—C5—C6—C7	−0.1 (5)	C4'—C5'—C6'—C7'	1.1 (5)
C5—C6—C7—C8	0.0 (5)	C5'—C6'—C7'—C8'	−0.8 (5)
C4—N4—C8—C7	0.5 (5)	C4'—N4'—C8'—C7'	0.4 (5)
Fe—N4—C8—C7	−177.2 (2)	Fe'—N4'—C8'—C7'	−176.7 (3)
C6—C7—C8—N4	−0.1 (5)	C6'—C7'—C8'—N4'	0.1 (5)
C13—N5—C9—C10	−1.2 (5)	C13'—N5'—C9'—C10'	2.3 (5)
Fe—N5—C9—C10	176.4 (2)	Fe'—N5'—C9'—C10'	−176.5 (2)
C13—N5—C9—C1	178.4 (3)	C13'—N5'—C9'—C1'	−178.0 (3)
Fe—N5—C9—C1	−4.0 (3)	Fe'—N5'—C9'—C1'	3.2 (3)
N2—C1—C9—N5	−174.3 (3)	N1'—C1'—C9'—N5'	−3.0 (4)
N1—C1—C9—N5	4.2 (4)	N2'—C1'—C9'—N5'	176.9 (3)
N2—C1—C9—C10	5.3 (5)	N1'—C1'—C9'—C10'	176.8 (3)
N1—C1—C9—C10	−176.2 (3)	N2'—C1'—C9'—C10'	−3.3 (5)
N5—C9—C10—C11	−0.4 (5)	N5'—C9'—C10'—C11'	−2.4 (5)
C1—C9—C10—C11	−180.0 (3)	C1'—C9'—C10'—C11'	177.8 (3)
C9—C10—C11—C12	1.6 (5)	C9'—C10'—C11'—C12'	0.7 (5)
C10—C11—C12—C13	−1.2 (5)	C10'—C11'—C12'—C13'	1.0 (5)
C9—N5—C13—C12	1.6 (5)	C9'—N5'—C13'—C12'	−0.4 (5)
Fe—N5—C13—C12	−175.9 (3)	Fe'—N5'—C13'—C12'	178.3 (3)
C11—C12—C13—N5	−0.5 (5)	C11'—C12'—C13'—N5'	−1.2 (5)
C18—N6—C14—C15	0.5 (5)	C18'—N6'—C14'—C15'	0.1 (5)
C18—N6—C14—C2	−178.2 (3)	C18'—N6'—C14'—C2'	−176.8 (3)
N2—C2—C14—N6	−7.4 (4)	N3'—C2'—C14'—N6'	4.8 (4)
N3—C2—C14—N6	172.8 (3)	N2'—C2'—C14'—N6'	−177.0 (3)
N2—C2—C14—C15	173.8 (3)	N3'—C2'—C14'—C15'	−172.2 (3)
N3—C2—C14—C15	−6.0 (4)	N2'—C2'—C14'—C15'	6.0 (5)
N6—C14—C15—C16	−0.4 (5)	N6'—C14'—C15'—C16'	−1.7 (6)
C2—C14—C15—C16	178.3 (3)	C2'—C14'—C15'—C16'	175.2 (3)
C14—C15—C16—C17	0.3 (6)	C14'—C15'—C16'—C17'	1.6 (6)
C15—C16—C17—C18	−0.4 (6)	C15'—C16'—C17'—C18'	−0.2 (6)
C14—N6—C18—C17	−0.6 (6)	C14'—N6'—C18'—C17'	1.4 (5)
C16—C17—C18—N6	0.5 (6)	C16'—C17'—C18'—N6'	−1.4 (6)

Hydrogen-bond geometry (Å, º) top

D—H···A	D—H	H···A	D···A	D—H···A
O1—H1B···Cl2	0.87 (2)	2.28 (2)	3.151 (3)	176 (4)
O1—H1A···Cl1′ⁱ	0.88 (2)	2.32 (2)	3.200 (3)	177 (4)

Symmetry code: (i) −x+1, y+1/2, −z+3/2.

Comparison of geometric parameters from the literature (Å, °) top

Structure	Fe-O-Fe (°)	Fe-O (Å)	Fe-Cl (Å)	Reference
A	180.0	1.805 (1)	2.293 (1)	Buchanan et al. (1993)
B	180.0	1.779 (1)	2.348 (3)	Che et al. (1995)
C	167.4 (4)	1.786 (2)	2.328 (3)	Collomb et al. (1999)
D	176.43 (8)	1.811 (1), 1.814 (1)	2.324 (1), 2.334 (1)	Egdal et al. (2002)
E	174.7 (5)	1.785 (1)	2.298 (2)	Hazell et al. (1994)
F	161 (1)	1.787 (6)	2.34 (1)	Healy et al. (1983)
G	178.6 (4)	1.782 (1)	2.284 (1)	Hemmert et al. (1999)
H	176.0 (5)	1.800 (8), 1.794 (8)	2.289 (4), 2.304 (4)	Ito et al. (1996)
I	180.0	1.780 (2)	2.276 (2)	Ito et al. (1996)
J	180.0	1.790 (1)	2.319 (4)	Kojima et al. (1993)
K	180.0	1.80 (1)	2.31 (1)	Kwak et al. (1999)
L	180.0	1.788 (4)	2.299 (1)	Pascaly et al. (1999)
M	177.76(?)	1.603(?)	2.352(?)	Raffard et al. (2002)
N	180.0	1.782 (1)	2.285 (1)	Takahashi et al. (1985)
O	166.91	1.788 (4), 1.784 (4)	2.325, 2.315	Xiang et al. (1998)

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μ-Oxo-bis­[trans-dichloro­(2,4,6-tri-2-pyridyl-1,3,5-triazine)iron(III)] dihydrate

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μ-Oxo-bis[trans-dichloro(2,4,6-tri-2-pyridyl-1,3,5-triazine)iron(III)] dihydrate