Diaqua-1κO,3κO-di-μ-cyanido-1:2κN:C;2:3κC:N-dicyanido-2κC-bis-{4,4'-dibromo-2,2'-[propane-1,2-diylbis(nitrilo-methyl-idyne)]diphenolato}-1κO,N,N',O';3κO,N,N',O'-1,3-di-iron(III)-2-nickel(II).

The title compound, [Fe(2)Ni(C(17)H(14)Br(2)N(2)O(2))(2)(CN)(4)(H(2)O)(2)] or [{Fe(C(17)H(14)Br(2)N(2)O(2))(H(2)O)}(2)(μ-CN)(2){Ni(CN)(2)}], is iso-structural with its Mn(III)-containing analogue. Each Fe(III) atom is chelated by a Schiff base ligand via two N and two O atoms and is additionally coordinated by a water mol-ecule, forming a slightly distorted octa-hedral geometry. The two Fe(III) centres are bridged by a square-planar Ni(CN)(4) unit, which lies on an inversion centre. A two-dimensional network is formed via O-H⋯O and O-H⋯N hydrogen bonds.

Related literature

For related literature, see: Kuang et al. (2002 ▶); Kuchar et al. (2003 ▶); Yang et al. (2003 ▶). For the isostructural MnIII-containing compound, see: Sun et al. (2008 ▶).

Experimental

Crystal data

[Fe2Ni(C17H14Br2N2O2)2(CN)4(H2O)2]

M = 1186.71

Monoclinic,

a = 11.599 (2) Å

b = 13.538 (3) Å

c = 14.715 (3) Å

β = 112.04 (3)°

V = 2141.8 (7) Å3

Z = 2

Mo Kα radiation

μ = 4.89 mm−1

T = 293 (2) K

0.10 × 0.10 × 0.10 mm

Data collection

Bruker APEXII CCD diffractometer

Absorption correction: multi-scan (SADABS; Bruker, 2001 ▶) T min = 0.449, T max = 0.641

13404 measured reflections

3699 independent reflections

2263 reflections with I > 2σ(I)

R int = 0.085

Refinement

R[F 2 > 2σ(F 2)] = 0.066

wR(F 2) = 0.181

S = 1.00

3699 reflections

276 parameters

3 restraints

H atoms treated by a mixture of independent and constrained refinement

Δρmax = 0.96 e Å−3

Δρmin = −0.64 e Å−3

Data collection: APEX2 (Bruker, 2004 ▶); cell refinement: SAINT-Plus (Bruker, 2001 ▶); data reduction: SAINT-Plus; program(s) used to solve structure: SHELXS97 (Sheldrick, 2008 ▶); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008 ▶); molecular graphics: SHELXTL (Sheldrick, 2008 ▶); software used to prepare material for publication: SHELXTL).

Crystal structure: contains datablocks global, I. DOI: 10.1107/S1600536808017893/cf2205sup1.cif

Structure factors: contains datablocks I. DOI: 10.1107/S1600536808017893/cf2205Isup2.hkl

Additional supplementary materials: crystallographic information; 3D view; checkCIF report

[Fe2Ni(C17H14Br2N2O2)2(CN)4(H2O)2]	F000 = 1168
Mr = 1186.71	Dx = 1.840 Mg m−3
Monoclinic, P21/n	Mo Kα radiation λ = 0.71073 Å
Hall symbol: -P 2yn	Cell parameters from 3699 reflections
a = 11.599 (2) Å	θ = 3.0–25.1º
b = 13.538 (3) Å	µ = 4.89 mm−1
c = 14.715 (3) Å	T = 293 (2) K
β = 112.04 (3)º	Block, brown
V = 2141.8 (7) Å3	0.10 × 0.10 × 0.10 mm
Z = 2

Bruker APEXII CCD diffractometer	3699 independent reflections
Radiation source: fine-focus sealed tube	2263 reflections with I > 2σ(I)
Monochromator: graphite	Rint = 0.085
T = 293(2) K	θmax = 25.1º
φ and ω scans	θmin = 3.0º
Absorption correction: multi-scan(SADABS; Bruker, 2001)	h = −13→12
Tmin = 0.449, Tmax = 0.641	k = −16→15
13404 measured reflections	l = −17→17

Refinement on F2	Secondary atom site location: difference Fourier map
Least-squares matrix: full	Hydrogen site location: inferred from neighbouring sites
R[F2 > 2σ(F2)] = 0.066	H atoms treated by a mixture of independent and constrained refinement
wR(F2) = 0.181	w = 1/[σ2(Fo2) + (0.09P)2] where P = (Fo2 + 2Fc2)/3
S = 1.00	(Δ/σ)max < 0.001
3699 reflections	Δρmax = 0.96 e Å−3
276 parameters	Δρmin = −0.64 e Å−3
3 restraints	Extinction correction: none
Primary atom site location: structure-invariant direct methods

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	0.29547 (11)	0.95323 (8)	0.36728 (8)	0.0341 (4)
Ni1	0.0000	1.0000	0.0000	0.0334 (4)
Br1	−0.07330 (10)	1.37221 (7)	0.43825 (7)	0.0569 (4)
Br2	0.75936 (10)	0.61244 (8)	0.30711 (8)	0.0621 (4)
C1	0.1210 (8)	0.9936 (5)	0.1261 (6)	0.035 (2)
C2	−0.0637 (8)	0.8804 (6)	0.0276 (6)	0.037 (2)
C3	0.2234 (8)	1.1459 (6)	0.4134 (6)	0.034 (2)
C4	0.2476 (8)	1.2492 (5)	0.4247 (5)	0.033 (2)
H4	0.3242	1.2728	0.4277	0.039*
C5	0.1608 (9)	1.3146 (6)	0.4311 (6)	0.042 (2)
H5	0.1780	1.3819	0.4362	0.050*
C6	0.0471 (9)	1.2807 (6)	0.4303 (6)	0.042 (2)
C7	0.0185 (9)	1.1818 (6)	0.4197 (6)	0.045 (2)
H7	−0.0581	1.1603	0.4187	0.054*
C8	0.1029 (8)	1.1136 (5)	0.4104 (6)	0.037 (2)
C9	0.0680 (8)	1.0105 (6)	0.3966 (6)	0.035 (2)
H9	−0.0079	0.9939	0.4004	0.042*
C10	0.0874 (10)	0.8350 (7)	0.3700 (9)	0.067 (3)
H10A	0.1154	0.8044	0.4343	0.080*
H10B	−0.0028	0.8331	0.3424	0.080*
C11	0.1355 (9)	0.7815 (7)	0.3082 (9)	0.067 (3)
H11	0.0893	0.8088	0.2429	0.080*
C12	0.1048 (10)	0.6739 (6)	0.2961 (8)	0.060 (3)
H12A	0.1567	0.6390	0.3537	0.091*
H12B	0.1188	0.6491	0.2400	0.091*
H12C	0.0191	0.6646	0.2869	0.091*
C13	0.3443 (8)	0.7546 (5)	0.3198 (5)	0.032 (2)
H13	0.3196	0.6893	0.3047	0.039*
C14	0.4688 (8)	0.7786 (6)	0.3302 (5)	0.033 (2)
C15	0.5437 (9)	0.7030 (6)	0.3193 (5)	0.038 (2)
H15	0.5141	0.6384	0.3116	0.046*
C16	0.6591 (9)	0.7209 (7)	0.3197 (6)	0.049 (3)
C17	0.7053 (9)	0.8158 (7)	0.3289 (6)	0.048 (2)
H17	0.7829	0.8280	0.3262	0.058*
C18	0.6337 (8)	0.8932 (6)	0.3422 (6)	0.039 (2)
H18	0.6657	0.9570	0.3509	0.047*
C19	0.5155 (8)	0.8770 (6)	0.3428 (5)	0.033 (2)
N1	0.1906 (7)	0.9903 (4)	0.2063 (5)	0.0368 (18)
N2	−0.0938 (7)	0.8039 (5)	0.0441 (5)	0.046 (2)
N3	0.1306 (6)	0.9396 (5)	0.3796 (5)	0.0400 (18)
N4	0.2649 (6)	0.8131 (4)	0.3289 (4)	0.0294 (16)
O1	0.4524 (5)	0.9530 (3)	0.3561 (4)	0.0309 (13)
O2	0.3095 (5)	1.0870 (4)	0.4047 (4)	0.0308 (13)
O3	0.3783 (5)	0.9024 (4)	0.5250 (4)	0.0352 (14)
H1W	0.433 (5)	0.942 (3)	0.547 (6)	0.042*
H2W	0.397 (6)	0.8444 (16)	0.530 (6)	0.042*

	U11	U22	U33	U12	U13	U23
Fe1	0.0365 (8)	0.0271 (7)	0.0247 (6)	0.0005 (5)	−0.0045 (5)	−0.0009 (5)
Ni1	0.0368 (9)	0.0254 (8)	0.0201 (7)	−0.0002 (6)	−0.0101 (6)	0.0006 (6)
Br1	0.0723 (8)	0.0473 (6)	0.0454 (6)	0.0242 (5)	0.0155 (5)	−0.0023 (5)
Br2	0.0537 (7)	0.0690 (8)	0.0549 (7)	0.0211 (5)	0.0105 (5)	−0.0137 (5)
C1	0.054 (6)	0.012 (4)	0.029 (5)	−0.002 (4)	0.003 (4)	0.000 (3)
C2	0.036 (5)	0.032 (5)	0.024 (4)	0.002 (4)	−0.010 (4)	0.000 (4)
C3	0.037 (5)	0.029 (4)	0.022 (4)	0.004 (4)	−0.007 (4)	−0.003 (3)
C4	0.039 (5)	0.031 (4)	0.018 (4)	−0.008 (4)	−0.001 (4)	0.001 (3)
C5	0.060 (7)	0.028 (5)	0.031 (5)	0.011 (5)	0.010 (5)	−0.004 (4)
C6	0.056 (6)	0.026 (5)	0.032 (5)	0.006 (4)	0.005 (4)	0.001 (4)
C7	0.052 (6)	0.054 (6)	0.022 (4)	0.011 (5)	0.005 (4)	−0.006 (4)
C8	0.044 (6)	0.030 (5)	0.024 (4)	0.009 (4)	−0.002 (4)	0.001 (3)
C9	0.031 (5)	0.038 (5)	0.030 (4)	0.001 (4)	0.004 (4)	−0.004 (4)
C10	0.064 (7)	0.043 (6)	0.104 (9)	−0.016 (5)	0.045 (7)	−0.025 (6)
C11	0.047 (7)	0.040 (6)	0.112 (10)	−0.004 (5)	0.030 (7)	−0.028 (6)
C12	0.059 (7)	0.039 (5)	0.076 (8)	−0.008 (5)	0.017 (6)	−0.008 (5)
C13	0.040 (5)	0.019 (4)	0.027 (4)	0.000 (4)	−0.001 (4)	−0.001 (3)
C14	0.034 (5)	0.034 (5)	0.020 (4)	0.009 (4)	−0.003 (4)	−0.008 (3)
C15	0.047 (6)	0.038 (5)	0.019 (4)	0.001 (4)	−0.001 (4)	0.000 (3)
C16	0.053 (6)	0.052 (6)	0.025 (5)	0.020 (5)	−0.004 (4)	−0.009 (4)
C17	0.043 (6)	0.054 (6)	0.043 (6)	−0.001 (5)	0.013 (5)	−0.011 (5)
C18	0.042 (6)	0.045 (5)	0.025 (4)	−0.003 (4)	0.006 (4)	−0.004 (4)
C19	0.035 (5)	0.043 (5)	0.010 (4)	0.010 (4)	−0.005 (3)	−0.003 (3)
N1	0.042 (4)	0.026 (4)	0.024 (4)	−0.007 (3)	−0.009 (3)	0.000 (3)
N2	0.055 (5)	0.029 (4)	0.037 (4)	−0.008 (4)	−0.001 (4)	−0.005 (3)
N3	0.038 (4)	0.033 (4)	0.043 (4)	−0.003 (3)	0.007 (4)	−0.011 (3)
N4	0.028 (4)	0.026 (4)	0.026 (4)	0.000 (3)	0.000 (3)	−0.001 (3)
O1	0.031 (3)	0.028 (3)	0.023 (3)	0.002 (2)	−0.001 (2)	0.001 (2)
O2	0.031 (3)	0.028 (3)	0.025 (3)	0.001 (2)	0.001 (2)	0.001 (2)
O3	0.040 (4)	0.025 (3)	0.025 (3)	−0.004 (3)	−0.004 (3)	−0.003 (3)

Fe1—O2	1.882 (5)	C9—H9	0.930
Fe1—O1	1.888 (6)	C10—C11	1.430 (13)
Fe1—N4	1.973 (6)	C10—N3	1.490 (11)
Fe1—N3	1.996 (7)	C10—H10A	0.970
Fe1—O3	2.261 (5)	C10—H10B	0.970
Fe1—N1	2.276 (6)	C11—N4	1.478 (11)
Ni1—C1i	1.862 (8)	C11—C12	1.494 (11)
Ni1—C1	1.862 (8)	C11—H11	0.980
Ni1—C2	1.886 (9)	C12—H12A	0.960
Ni1—C2i	1.886 (9)	C12—H12B	0.960
Br1—C6	1.903 (9)	C12—H12C	0.960
Br2—C16	1.924 (9)	C13—N4	1.260 (9)
C1—N1	1.154 (10)	C13—C14	1.431 (11)
C2—N2	1.148 (9)	C13—H13	0.930
C3—O2	1.322 (9)	C14—C15	1.390 (11)
C3—C4	1.423 (10)	C14—C19	1.424 (11)
C3—C8	1.449 (12)	C15—C16	1.359 (13)
C4—C5	1.371 (11)	C15—H15	0.930
C4—H4	0.930	C16—C17	1.378 (12)
C5—C6	1.393 (13)	C17—C18	1.396 (12)
C5—H5	0.930	C17—H17	0.930
C6—C7	1.374 (11)	C18—C19	1.392 (12)
C7—C8	1.389 (12)	C18—H18	0.930
C7—H7	0.930	C19—O1	1.318 (9)
C8—C9	1.445 (10)	O3—H1W	0.80 (6)
C9—N3	1.284 (10)	O3—H2W	0.81 (2)
O2—Fe1—O1	92.7 (2)	N3—C10—H10B	109.6
O2—Fe1—N4	174.5 (3)	H10A—C10—H10B	108.2
O1—Fe1—N4	92.8 (3)	C10—C11—N4	109.3 (8)
O2—Fe1—N3	92.5 (2)	C10—C11—C12	115.9 (10)
O1—Fe1—N3	174.6 (2)	N4—C11—C12	119.0 (8)
N4—Fe1—N3	82.0 (3)	C10—C11—H11	103.5
O2—Fe1—O3	92.1 (2)	N4—C11—H11	103.5
O1—Fe1—O3	92.1 (2)	C12—C11—H11	103.5
N4—Fe1—O3	87.8 (2)	C11—C12—H12A	109.5
N3—Fe1—O3	86.1 (3)	C11—C12—H12B	109.5
O2—Fe1—N1	92.7 (2)	H12A—C12—H12B	109.5
O1—Fe1—N1	93.8 (2)	C11—C12—H12C	109.5
N4—Fe1—N1	86.9 (2)	H12A—C12—H12C	109.5
N3—Fe1—N1	87.6 (3)	H12B—C12—H12C	109.5
O3—Fe1—N1	172.3 (2)	N4—C13—C14	126.5 (7)
C1i—Ni1—C1	180.0 (4)	N4—C13—H13	116.8
C1i—Ni1—C2	92.6 (3)	C14—C13—H13	116.8
C1—Ni1—C2	87.4 (3)	C15—C14—C19	118.8 (8)
C1i—Ni1—C2i	87.4 (3)	C15—C14—C13	118.0 (7)
C1—Ni1—C2i	92.6 (3)	C19—C14—C13	123.0 (7)
C2—Ni1—C2i	180.000 (1)	C16—C15—C14	121.7 (8)
N1—C1—Ni1	176.0 (9)	C16—C15—H15	119.2
N2—C2—Ni1	174.3 (8)	C14—C15—H15	119.2
O2—C3—C4	118.7 (8)	C15—C16—C17	120.9 (9)
O2—C3—C8	124.7 (7)	C15—C16—Br2	119.5 (7)
C4—C3—C8	116.5 (7)	C17—C16—Br2	119.6 (8)
C5—C4—C3	121.7 (8)	C16—C17—C18	118.9 (9)
C5—C4—H4	119.2	C16—C17—H17	120.5
C3—C4—H4	119.2	C18—C17—H17	120.5
C4—C5—C6	120.3 (8)	C19—C18—C17	121.5 (8)
C4—C5—H5	119.9	C19—C18—H18	119.2
C6—C5—H5	119.9	C17—C18—H18	119.2
C7—C6—C5	120.6 (8)	O1—C19—C18	118.8 (8)
C7—C6—Br1	119.4 (7)	O1—C19—C14	123.0 (8)
C5—C6—Br1	119.9 (6)	C18—C19—C14	118.2 (8)
C6—C7—C8	120.7 (9)	C1—N1—Fe1	165.6 (7)
C6—C7—H7	119.7	C9—N3—C10	122.3 (8)
C8—C7—H7	119.7	C9—N3—Fe1	125.4 (6)
C7—C8—C9	119.0 (9)	C10—N3—Fe1	112.3 (6)
C7—C8—C3	120.2 (8)	C13—N4—C11	121.5 (7)
C9—C8—C3	120.8 (7)	C13—N4—Fe1	125.1 (6)
N3—C9—C8	126.9 (8)	C11—N4—Fe1	113.4 (5)
N3—C9—H9	116.6	C19—O1—Fe1	128.4 (5)
C8—C9—H9	116.6	C3—O2—Fe1	128.5 (5)
C11—C10—N3	110.1 (8)	Fe1—O3—H1W	100 (6)
C11—C10—H10A	109.6	Fe1—O3—H2W	112 (6)
N3—C10—H10A	109.6	H1W—O3—H2W	118 (4)
C11—C10—H10B	109.6

D—H···A	D—H	H···A	D···A	D—H···A
O3—H1W···O1ii	0.81 (2)	2.09 (4)	2.859 (7)	159 (8)
O3—H2W···N2iii	0.81 (2)	2.02 (2)	2.813 (9)	167 (7)

Table 1

Hydrogen-bond geometry (Å, °)

D—H⋯A	D—H	H⋯A	D⋯A	D—H⋯A
O3—H1W⋯O1i	0.81 (2)	2.09 (4)	2.859 (7)	159 (8)
O3—H2W⋯N2ii	0.81 (2)	2.02 (2)	2.813 (9)	167 (7)

Symmetry codes: (i) ; (ii) .