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Acta Cryst. (2008). E64, m1624    [ doi:10.1107/S160053680803907X ]

Bis(4-ferrocenylbenzoato-[kappa]O)tetrakis(methanol-[kappa]O)cadmium(II)

H.-Y. Zhao, L.-Q. Song, J.-W. Wang and S. W. Ng

Abstract top

The complete molecule of the title compound, [CdFe2(C5H5)2(C12H8O2)2(CH4O)4], is generated by crystallographic twofold symmetry, with the Cd atom lying on the rotation axis. The Cd atom is coordinated by the O atoms of the four methanol molecules and by the O atoms of the two carboxylate anions (the latter in cis geometry), resulting in a distorted CdO6 octahedron. The phenylene ring is almost coplanar with its adjacent cyclopentadienyl ring [dihedral angle = 8.2 (2)°]. The uncoordinated carboxylate O atom acts as acceptor to two O-H...O hydrogen bonds from the methanol molecules, giving rise to a layered network.

Comment top

See the Abstract for details; see Hou et al. (2004) for background. See Tables 1 and 2 for selected geometrical data and Fig. 1 for the molecular structure.

Related literature top

For background literature on manganese ferrocenyl-4-benzoate, see: Hou et al. (2004). There are no other crystallographic studies of the metal salts of this carboxylic acid.

Experimental top

A 5-ml aqueous solution of cadmium nitrate (33.1 mg, 0.1 mmol) was mixed with an 8-ml methanol solution of sodium ferrocenyl-4-benzoate (65.9 mg, 0.2 mmol) to give a red solution. Red crystals of (I) separated afer two weeks in 60% yield.

Refinement top

The carbon-bound H atoms were generated geometrically (C–H = 0.93–98 Å), and refined as riding with U(H) = 1.2–1.5Ueq(C). The hydroxy and water H atoms were located in a difference Fourier map, and were refined with a distance restraint of O–H = 0.85±0.01 Å; their Uiso values were freely refined.

Computing details top

Data collection: APEX2 (Bruker, 2007); cell refinement: SAINT (Bruker, 2007); data reduction: SAINT (Bruker, 2007); program(s) used to solve structure: SHELXS97 (Sheldrick, 2008); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008); molecular graphics: X-SEED (Barbour, 2001); software used to prepare material for publication: publCIF (Westrip, 2008).

Figures top
[Figure 1] Fig. 1. The molecular structure of (I) at the 50% probability level (arbitrary spheres for the H atoms). The unlabelled atoms are generated by the symmetry operation (1–x, 1+y, 1/2–z).
Bis(4-ferrocenylbenzoato-κO)tetrakis(methanol-κO)cadmium(II) top
Crystal data top
[CdFe2(C5H5)2(C12H8O2)2(CH4O)4]F(000) = 1736
Mr = 850.82Dx = 1.596 Mg m−3
Orthorhombic, PbcnMo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2n 2abCell parameters from 6256 reflections
a = 9.8989 (4) Åθ = 2.8–28.1°
b = 8.6785 (4) ŵ = 1.46 mm−1
c = 41.228 (2) ÅT = 295 K
V = 3541.8 (4) Å3Block, red
Z = 40.20 × 0.20 × 0.18 mm
Data collection top
Bruker APEXII CCD
diffractometer		4059 independent reflections
Radiation source: fine-focus sealed tube3059 reflections with I > 2σ(I)
graphiteRint = 0.031
φ and ω scansθmax = 27.5°, θmin = 2.9°
Absorption correction: multi-scan
(SADABS; Sheldrick, 1996)		h = −7→12
Tmin = 0.760, Tmax = 0.780k = −11→11
20643 measured reflectionsl = −53→49
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)] = 0.030Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.086H atoms treated by a mixture of independent and constrained refinement
S = 1.02 w = 1/[σ2(Fo2) + (0.0443P)2 + 2.0761P]
where P = (Fo2 + 2Fc2)/3
4059 reflections(Δ/σ)max = 0.001
232 parametersΔρmax = 0.32 e Å−3
2 restraintsΔρmin = −0.80 e Å−3
Crystal data top
[CdFe2(C5H5)2(C12H8O2)2(CH4O)4]V = 3541.8 (4) Å3
Mr = 850.82Z = 4
Orthorhombic, PbcnMo Kα radiation
a = 9.8989 (4) ŵ = 1.46 mm−1
b = 8.6785 (4) ÅT = 295 K
c = 41.228 (2) Å0.20 × 0.20 × 0.18 mm
Data collection top
Bruker APEXII CCD
diffractometer		4059 independent reflections
Absorption correction: multi-scan
(SADABS; Sheldrick, 1996)		3059 reflections with I > 2σ(I)
Tmin = 0.760, Tmax = 0.780Rint = 0.031
20643 measured reflectionsθmax = 27.5°
Refinement top
R[F2 > 2σ(F2)] = 0.030H atoms treated by a mixture of independent and constrained refinement
wR(F2) = 0.086Δρmax = 0.32 e Å−3
S = 1.02Δρmin = −0.80 e Å−3
4059 reflectionsAbsolute structure: ?
232 parametersFlack parameter: ?
2 restraintsRogers parameter: ?
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Cd10.50000.58264 (3)0.25000.03147 (9)
Fe10.48719 (3)1.31148 (4)0.057877 (9)0.03353 (11)
O10.52537 (19)0.7347 (2)0.20664 (5)0.0468 (5)
O20.31729 (19)0.8085 (2)0.21772 (4)0.0456 (5)
O30.4522 (2)0.3861 (3)0.21055 (5)0.0483 (5)
H30.3698 (14)0.361 (4)0.2109 (8)0.069 (11)*
O40.71881 (19)0.5056 (2)0.23666 (5)0.0456 (5)
H40.754 (4)0.442 (3)0.2497 (6)0.062 (11)*
C10.4207 (3)0.8095 (3)0.20015 (6)0.0336 (5)
C20.4190 (2)0.8995 (3)0.16902 (6)0.0305 (5)
C30.3233 (3)1.0138 (3)0.16375 (6)0.0359 (6)
H3A0.26351.03960.18030.043*
C40.3155 (3)1.0899 (3)0.13431 (6)0.0363 (6)
H4A0.25071.16630.13140.044*
C50.4032 (2)1.0539 (3)0.10902 (6)0.0327 (5)
C60.5014 (3)0.9418 (3)0.11488 (7)0.0451 (7)
H60.56260.91720.09860.054*
C70.5097 (3)0.8672 (3)0.14417 (7)0.0423 (6)
H70.57700.79400.14740.051*
C80.3871 (3)1.1246 (3)0.07670 (6)0.0359 (6)
C90.2941 (3)1.2435 (3)0.06796 (7)0.0419 (6)
H90.23151.29570.08280.050*
C100.3083 (3)1.2742 (4)0.03429 (7)0.0509 (8)
H100.25741.35100.02190.061*
C110.4098 (3)1.1772 (4)0.02191 (7)0.0510 (8)
H110.44111.1738−0.00060.061*
C120.4585 (3)1.0845 (3)0.04783 (7)0.0448 (7)
H120.52981.00650.04620.054*
C130.6253 (4)1.3813 (4)0.09122 (8)0.0627 (9)
H130.64391.33180.11210.075*
C140.5318 (4)1.4983 (4)0.08564 (9)0.0636 (9)
H140.47251.54450.10200.076*
C150.5368 (4)1.5389 (4)0.05288 (10)0.0622 (9)
H150.48151.61800.04230.075*
C160.6327 (3)1.4464 (4)0.03779 (8)0.0613 (9)
H160.65721.44950.01480.074*
C170.6896 (3)1.3480 (4)0.06140 (9)0.0624 (9)
H170.76091.27150.05780.075*
C180.5144 (3)0.3827 (4)0.17959 (8)0.0558 (8)
H18A0.51570.27870.17160.084*
H18B0.60530.42040.18130.084*
H18C0.46440.44650.16490.084*
C190.8176 (3)0.6002 (4)0.22225 (10)0.0663 (10)
H19A0.87130.54000.20760.100*
H19B0.87460.64300.23880.100*
H19C0.77430.68210.21050.100*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Cd10.03018 (14)0.03576 (14)0.02848 (14)0.0000.00122 (10)0.000
Fe10.0326 (2)0.0380 (2)0.0300 (2)−0.00236 (15)0.00162 (15)0.00192 (14)
O10.0443 (11)0.0510 (12)0.0451 (11)0.0092 (9)0.0009 (9)0.0168 (10)
O20.0476 (11)0.0556 (12)0.0336 (10)0.0063 (9)0.0098 (8)0.0072 (9)
O30.0448 (11)0.0608 (13)0.0392 (11)−0.0098 (10)0.0008 (10)−0.0061 (9)
O40.0352 (10)0.0425 (11)0.0591 (12)0.0049 (9)0.0004 (9)0.0100 (10)
C10.0392 (14)0.0304 (12)0.0310 (13)−0.0018 (11)−0.0023 (11)−0.0004 (10)
C20.0310 (12)0.0295 (12)0.0309 (12)−0.0014 (9)−0.0017 (10)−0.0002 (10)
C30.0380 (13)0.0361 (13)0.0336 (13)0.0061 (11)0.0074 (11)−0.0014 (11)
C40.0380 (13)0.0344 (13)0.0366 (14)0.0080 (11)0.0006 (11)0.0008 (10)
C50.0320 (12)0.0315 (12)0.0345 (13)−0.0027 (10)−0.0005 (10)0.0025 (10)
C60.0409 (15)0.0577 (17)0.0368 (14)0.0136 (13)0.0129 (12)0.0057 (12)
C70.0351 (14)0.0475 (15)0.0443 (15)0.0134 (12)0.0062 (12)0.0073 (12)
C80.0352 (13)0.0380 (13)0.0345 (13)−0.0053 (11)−0.0014 (11)0.0008 (11)
C90.0316 (13)0.0477 (15)0.0466 (15)−0.0030 (12)−0.0026 (12)0.0124 (13)
C100.0484 (17)0.0598 (19)0.0447 (16)−0.0120 (15)−0.0167 (14)0.0170 (14)
C110.068 (2)0.0551 (18)0.0299 (14)−0.0133 (16)−0.0058 (14)0.0002 (13)
C120.0604 (18)0.0381 (14)0.0359 (15)−0.0024 (13)0.0035 (13)−0.0048 (12)
C130.062 (2)0.078 (2)0.0483 (18)−0.0259 (19)−0.0178 (16)0.0046 (17)
C140.064 (2)0.056 (2)0.071 (2)−0.0135 (17)0.0107 (18)−0.0210 (18)
C150.0586 (19)0.0439 (17)0.084 (3)−0.0147 (15)0.0019 (19)0.0078 (18)
C160.057 (2)0.074 (2)0.0521 (19)−0.0267 (18)0.0129 (16)0.0020 (17)
C170.0337 (15)0.067 (2)0.086 (3)−0.0044 (15)0.0020 (16)−0.011 (2)
C180.063 (2)0.066 (2)0.0382 (16)0.0012 (16)0.0023 (14)−0.0103 (15)
C190.0384 (17)0.055 (2)0.105 (3)0.0039 (14)0.0250 (18)0.0073 (19)
Geometric parameters (Å, °) top
Cd1—O12.236 (2)C5—C81.476 (3)
Cd1—O1i2.236 (2)C6—C71.373 (4)
Cd1—O32.404 (2)C6—H60.9300
Cd1—O42.333 (2)C7—H70.9300
Cd1—O4i2.333 (2)C8—C121.427 (4)
Cd1—O3i2.404 (2)C8—C91.429 (4)
Fe1—C132.031 (3)C9—C101.421 (4)
Fe1—C162.033 (3)C9—H90.9800
Fe1—C122.033 (3)C10—C111.406 (5)
Fe1—C142.033 (3)C10—H100.9800
Fe1—C172.034 (3)C11—C121.422 (4)
Fe1—C112.036 (3)C11—H110.9800
Fe1—C92.043 (3)C12—H120.9800
Fe1—C152.045 (3)C13—C141.392 (5)
Fe1—C102.046 (3)C13—C171.414 (5)
Fe1—C82.053 (3)C13—H130.9800
O1—C11.252 (3)C14—C151.397 (5)
O2—C11.254 (3)C14—H140.9800
O3—C181.418 (4)C15—C161.391 (5)
O3—H30.845 (10)C15—H150.9800
O4—C191.409 (3)C16—C171.412 (5)
O4—H40.844 (10)C16—H160.9800
C1—C21.502 (3)C17—H170.9800
C2—C31.389 (3)C18—H18A0.9600
C2—C71.391 (4)C18—H18B0.9600
C3—C41.384 (3)C18—H18C0.9600
C3—H3A0.9300C19—H19A0.9600
C4—C51.393 (3)C19—H19B0.9600
C4—H4A0.9300C19—H19C0.9600
C5—C61.396 (4)
O1—Cd1—O1i107.7 (1)C4—C5—C8121.0 (2)
O1—Cd1—O482.9 (1)C6—C5—C8121.4 (2)
O1i—Cd1—O4117.5 (1)C7—C6—C5121.5 (2)
O1—Cd1—O4i117.5 (1)C7—C6—H6119.3
O1i—Cd1—O4i82.9 (1)C5—C6—H6119.3
O4—Cd1—O4i146.7 (1)C6—C7—C2121.0 (2)
O1—Cd1—O384.3 (1)C6—C7—H7119.5
O1i—Cd1—O3159.7 (1)C2—C7—H7119.5
O4—Cd1—O379.6 (1)C12—C8—C9106.6 (2)
O4i—Cd1—O376.9 (1)C12—C8—C5126.7 (2)
O1—Cd1—O3i159.7 (1)C9—C8—C5126.7 (2)
O1i—Cd1—O3i84.3 (1)C12—C8—Fe168.81 (15)
O4—Cd1—O3i76.9 (1)C9—C8—Fe169.23 (14)
O4i—Cd1—O3i79.6 (1)C5—C8—Fe1128.15 (18)
O3—Cd1—O3i89.6 (1)C10—C9—C8108.5 (3)
C13—Fe1—C1668.09 (14)C10—C9—Fe169.76 (16)
C13—Fe1—C12121.41 (14)C8—C9—Fe169.93 (15)
C16—Fe1—C12125.04 (14)C10—C9—H9125.7
C13—Fe1—C1440.07 (15)C8—C9—H9125.7
C16—Fe1—C1467.42 (14)Fe1—C9—H9125.7
C12—Fe1—C14156.60 (14)C11—C10—C9108.3 (3)
C13—Fe1—C1740.72 (14)C11—C10—Fe169.47 (17)
C16—Fe1—C1740.63 (14)C9—C10—Fe169.58 (15)
C12—Fe1—C17107.66 (14)C11—C10—H10125.9
C14—Fe1—C1767.75 (14)C9—C10—H10125.9
C13—Fe1—C11156.51 (15)Fe1—C10—H10125.9
C16—Fe1—C11107.45 (13)C10—C11—C12107.9 (3)
C12—Fe1—C1140.90 (12)C10—C11—Fe170.22 (17)
C14—Fe1—C11161.52 (15)C12—C11—Fe169.44 (16)
C17—Fe1—C11120.81 (14)C10—C11—H11126.0
C13—Fe1—C9125.32 (13)C12—C11—H11126.0
C16—Fe1—C9155.81 (14)Fe1—C11—H11126.0
C12—Fe1—C968.34 (13)C11—C12—C8108.7 (3)
C14—Fe1—C9108.60 (14)C11—C12—Fe169.66 (17)
C17—Fe1—C9162.21 (13)C8—C12—Fe170.30 (15)
C11—Fe1—C968.33 (13)C11—C12—H12125.6
C13—Fe1—C1567.57 (15)C8—C12—H12125.6
C16—Fe1—C1539.88 (14)Fe1—C12—H12125.6
C12—Fe1—C15161.55 (14)C14—C13—C17107.7 (3)
C14—Fe1—C1540.06 (15)C14—C13—Fe170.04 (19)
C17—Fe1—C1567.67 (15)C17—C13—Fe169.73 (18)
C11—Fe1—C15124.74 (15)C14—C13—H13126.1
C9—Fe1—C15121.60 (14)C17—C13—H13126.1
C13—Fe1—C10162.06 (15)Fe1—C13—H13126.1
C16—Fe1—C10120.72 (13)C13—C14—C15108.7 (3)
C12—Fe1—C1068.21 (13)C13—C14—Fe169.89 (19)
C14—Fe1—C10125.59 (15)C15—C14—Fe170.4 (2)
C17—Fe1—C10155.68 (14)C13—C14—H14125.7
C11—Fe1—C1040.31 (13)C15—C14—H14125.7
C9—Fe1—C1040.66 (11)Fe1—C14—H14125.7
C15—Fe1—C10108.23 (14)C16—C15—C14108.1 (3)
C13—Fe1—C8107.75 (12)C16—C15—Fe169.60 (19)
C16—Fe1—C8162.01 (14)C14—C15—Fe169.5 (2)
C12—Fe1—C840.89 (11)C16—C15—H15125.9
C14—Fe1—C8121.47 (13)C14—C15—H15125.9
C17—Fe1—C8124.86 (13)Fe1—C15—H15125.9
C11—Fe1—C868.98 (11)C15—C16—C17108.2 (3)
C9—Fe1—C840.84 (10)C15—C16—Fe170.52 (18)
C15—Fe1—C8156.46 (13)C17—C16—Fe169.73 (18)
C10—Fe1—C868.72 (11)C15—C16—H16125.9
C1—O1—Cd1112.57 (17)C17—C16—H16125.9
C18—O3—Cd1122.59 (19)Fe1—C16—H16125.9
C18—O3—H3115 (2)C16—C17—C13107.2 (3)
Cd1—O3—H3111 (2)C16—C17—Fe169.64 (18)
C19—O4—Cd1125.27 (17)C13—C17—Fe169.55 (18)
C19—O4—H4111 (3)C16—C17—H17126.4
Cd1—O4—H4115 (3)C13—C17—H17126.4
O1—C1—O2123.3 (2)Fe1—C17—H17126.4
O1—C1—C2117.5 (2)O3—C18—H18A109.5
O2—C1—C2119.2 (2)O3—C18—H18B109.5
C3—C2—C7118.0 (2)H18A—C18—H18B109.5
C3—C2—C1120.8 (2)O3—C18—H18C109.5
C7—C2—C1121.2 (2)H18A—C18—H18C109.5
C4—C3—C2121.1 (2)H18B—C18—H18C109.5
C4—C3—H3A119.4O4—C19—H19A109.5
C2—C3—H3A119.4O4—C19—H19B109.5
C3—C4—C5120.9 (2)H19A—C19—H19B109.5
C3—C4—H4A119.5O4—C19—H19C109.5
C5—C4—H4A119.5H19A—C19—H19C109.5
C4—C5—C6117.5 (2)H19B—C19—H19C109.5
O1i—Cd1—O1—C1−66.94 (17)C8—Fe1—C11—C12−37.51 (17)
O4—Cd1—O1—C1176.39 (19)C10—C11—C12—C8−0.2 (3)
O4i—Cd1—O1—C124.2 (2)Fe1—C11—C12—C859.66 (19)
O3—Cd1—O1—C196.18 (19)C10—C11—C12—Fe1−59.9 (2)
O3i—Cd1—O1—C1169.3 (2)C9—C8—C12—C11−0.1 (3)
O1—Cd1—O3—C1833.1 (2)C5—C8—C12—C11178.2 (2)
O1i—Cd1—O3—C18160.4 (2)Fe1—C8—C12—C11−59.3 (2)
O4—Cd1—O3—C18−50.7 (2)C9—C8—C12—Fe159.20 (18)
O4i—Cd1—O3—C18153.1 (2)C5—C8—C12—Fe1−122.5 (3)
O3i—Cd1—O3—C18−127.5 (2)C13—Fe1—C12—C11−159.4 (2)
O1—Cd1—O4—C1931.9 (3)C16—Fe1—C12—C11−75.5 (2)
O1i—Cd1—O4—C19−74.3 (3)C14—Fe1—C12—C11168.4 (3)
O4i—Cd1—O4—C19163.1 (3)C17—Fe1—C12—C11−117.0 (2)
O3—Cd1—O4—C19117.3 (3)C9—Fe1—C12—C1181.5 (2)
O3i—Cd1—O4—C19−150.6 (3)C15—Fe1—C12—C11−44.8 (5)
Cd1—O1—C1—O25.6 (3)C10—Fe1—C12—C1137.54 (18)
Cd1—O1—C1—C2−171.99 (16)C8—Fe1—C12—C11119.7 (3)
O1—C1—C2—C3−163.9 (2)C13—Fe1—C12—C880.8 (2)
O2—C1—C2—C318.3 (4)C16—Fe1—C12—C8164.74 (18)
O1—C1—C2—C718.4 (4)C14—Fe1—C12—C848.7 (4)
O2—C1—C2—C7−159.3 (3)C17—Fe1—C12—C8123.29 (18)
C7—C2—C3—C42.1 (4)C11—Fe1—C12—C8−119.7 (3)
C1—C2—C3—C4−175.6 (2)C9—Fe1—C12—C8−38.29 (16)
C2—C3—C4—C50.2 (4)C15—Fe1—C12—C8−164.5 (4)
C3—C4—C5—C6−1.9 (4)C10—Fe1—C12—C8−82.21 (18)
C3—C4—C5—C8174.3 (2)C16—Fe1—C13—C1480.5 (2)
C4—C5—C6—C71.4 (4)C12—Fe1—C13—C14−160.8 (2)
C8—C5—C6—C7−174.8 (3)C17—Fe1—C13—C14118.7 (3)
C5—C6—C7—C20.8 (5)C11—Fe1—C13—C14163.9 (3)
C3—C2—C7—C6−2.5 (4)C9—Fe1—C13—C14−76.4 (2)
C1—C2—C7—C6175.2 (3)C15—Fe1—C13—C1437.3 (2)
C4—C5—C8—C12−171.7 (3)C10—Fe1—C13—C14−42.5 (5)
C6—C5—C8—C124.3 (4)C8—Fe1—C13—C14−118.1 (2)
C4—C5—C8—C96.2 (4)C16—Fe1—C13—C17−38.1 (2)
C6—C5—C8—C9−177.7 (3)C12—Fe1—C13—C1780.5 (2)
C4—C5—C8—Fe197.5 (3)C14—Fe1—C13—C17−118.7 (3)
C6—C5—C8—Fe1−86.4 (3)C11—Fe1—C13—C1745.3 (4)
C13—Fe1—C8—C12−117.8 (2)C9—Fe1—C13—C17164.94 (19)
C16—Fe1—C8—C12−44.2 (5)C15—Fe1—C13—C17−81.3 (2)
C14—Fe1—C8—C12−159.5 (2)C10—Fe1—C13—C17−161.2 (4)
C17—Fe1—C8—C12−76.1 (2)C8—Fe1—C13—C17123.2 (2)
C11—Fe1—C8—C1237.52 (18)C17—C13—C14—C15−0.1 (4)
C9—Fe1—C8—C12118.3 (2)Fe1—C13—C14—C15−59.9 (2)
C15—Fe1—C8—C12167.8 (3)C17—C13—C14—Fe159.8 (2)
C10—Fe1—C8—C1280.88 (19)C16—Fe1—C14—C13−82.3 (2)
C13—Fe1—C8—C9123.91 (19)C12—Fe1—C14—C1344.9 (4)
C16—Fe1—C8—C9−162.5 (4)C17—Fe1—C14—C13−38.2 (2)
C12—Fe1—C8—C9−118.3 (2)C11—Fe1—C14—C13−159.6 (4)
C14—Fe1—C8—C982.2 (2)C9—Fe1—C14—C13123.2 (2)
C17—Fe1—C8—C9165.59 (19)C15—Fe1—C14—C13−119.5 (3)
C11—Fe1—C8—C9−80.77 (19)C10—Fe1—C14—C13165.17 (19)
C15—Fe1—C8—C949.5 (4)C8—Fe1—C14—C1380.1 (2)
C10—Fe1—C8—C9−37.41 (17)C13—Fe1—C14—C15119.5 (3)
C13—Fe1—C8—C52.9 (3)C16—Fe1—C14—C1537.2 (2)
C16—Fe1—C8—C576.5 (5)C12—Fe1—C14—C15164.4 (3)
C12—Fe1—C8—C5120.7 (3)C17—Fe1—C14—C1581.3 (2)
C14—Fe1—C8—C5−38.8 (3)C11—Fe1—C14—C15−40.1 (5)
C17—Fe1—C8—C544.6 (3)C9—Fe1—C14—C15−117.3 (2)
C11—Fe1—C8—C5158.2 (3)C10—Fe1—C14—C15−75.3 (3)
C9—Fe1—C8—C5−121.0 (3)C8—Fe1—C14—C15−160.4 (2)
C15—Fe1—C8—C5−71.5 (4)C13—C14—C15—C160.5 (4)
C10—Fe1—C8—C5−158.4 (3)Fe1—C14—C15—C16−59.1 (2)
C12—C8—C9—C100.4 (3)C13—C14—C15—Fe159.6 (2)
C5—C8—C9—C10−177.9 (2)C13—Fe1—C15—C1682.2 (2)
Fe1—C8—C9—C1059.29 (19)C12—Fe1—C15—C16−40.7 (6)
C12—C8—C9—Fe1−58.93 (18)C14—Fe1—C15—C16119.5 (3)
C5—C8—C9—Fe1122.8 (3)C17—Fe1—C15—C1638.0 (2)
C13—Fe1—C9—C10164.7 (2)C11—Fe1—C15—C16−74.9 (3)
C16—Fe1—C9—C1047.2 (4)C9—Fe1—C15—C16−159.1 (2)
C12—Fe1—C9—C10−81.3 (2)C10—Fe1—C15—C16−116.4 (2)
C14—Fe1—C9—C10123.4 (2)C8—Fe1—C15—C16165.2 (3)
C17—Fe1—C9—C10−161.6 (4)C13—Fe1—C15—C14−37.3 (2)
C11—Fe1—C9—C10−37.17 (18)C16—Fe1—C15—C14−119.5 (3)
C15—Fe1—C9—C1081.2 (2)C12—Fe1—C15—C14−160.3 (4)
C8—Fe1—C9—C10−119.7 (3)C17—Fe1—C15—C14−81.5 (2)
C13—Fe1—C9—C8−75.6 (2)C11—Fe1—C15—C14165.6 (2)
C16—Fe1—C9—C8166.9 (3)C9—Fe1—C15—C1481.4 (3)
C12—Fe1—C9—C838.33 (16)C10—Fe1—C15—C14124.1 (2)
C14—Fe1—C9—C8−116.93 (19)C8—Fe1—C15—C1445.7 (4)
C17—Fe1—C9—C8−41.9 (5)C14—C15—C16—C17−0.7 (4)
C11—Fe1—C9—C882.49 (18)Fe1—C15—C16—C17−59.8 (2)
C15—Fe1—C9—C8−159.11 (18)C14—C15—C16—Fe159.1 (2)
C10—Fe1—C9—C8119.7 (3)C13—Fe1—C16—C15−80.8 (2)
C8—C9—C10—C11−0.5 (3)C12—Fe1—C16—C15165.4 (2)
Fe1—C9—C10—C1158.9 (2)C14—Fe1—C16—C15−37.3 (2)
C8—C9—C10—Fe1−59.39 (18)C17—Fe1—C16—C15−119.0 (3)
C13—Fe1—C10—C11−164.1 (4)C11—Fe1—C16—C15123.7 (2)
C16—Fe1—C10—C1180.7 (2)C9—Fe1—C16—C1547.9 (4)
C12—Fe1—C10—C11−38.08 (17)C10—Fe1—C16—C1581.7 (3)
C14—Fe1—C10—C11163.60 (19)C8—Fe1—C16—C15−160.7 (4)
C17—Fe1—C10—C1146.7 (4)C13—Fe1—C16—C1738.2 (2)
C9—Fe1—C10—C11−119.8 (3)C12—Fe1—C16—C17−75.6 (2)
C15—Fe1—C10—C11122.6 (2)C14—Fe1—C16—C1781.6 (2)
C8—Fe1—C10—C11−82.19 (18)C11—Fe1—C16—C17−117.3 (2)
C13—Fe1—C10—C9−44.3 (5)C9—Fe1—C16—C17166.9 (3)
C16—Fe1—C10—C9−159.52 (19)C15—Fe1—C16—C17119.0 (3)
C12—Fe1—C10—C981.69 (19)C10—Fe1—C16—C17−159.3 (2)
C14—Fe1—C10—C9−76.6 (2)C8—Fe1—C16—C17−41.7 (5)
C17—Fe1—C10—C9166.5 (3)C15—C16—C17—C130.6 (4)
C11—Fe1—C10—C9119.8 (3)Fe1—C16—C17—C13−59.7 (2)
C15—Fe1—C10—C9−117.6 (2)C15—C16—C17—Fe160.3 (2)
C8—Fe1—C10—C937.58 (17)C14—C13—C17—C16−0.3 (4)
C9—C10—C11—C120.5 (3)Fe1—C13—C17—C1659.7 (2)
Fe1—C10—C11—C1259.4 (2)C14—C13—C17—Fe1−60.0 (2)
C9—C10—C11—Fe1−58.9 (2)C13—Fe1—C17—C16−118.4 (3)
C13—Fe1—C11—C10167.8 (3)C12—Fe1—C17—C16123.7 (2)
C16—Fe1—C11—C10−117.20 (19)C14—Fe1—C17—C16−80.8 (2)
C12—Fe1—C11—C10119.0 (3)C11—Fe1—C17—C1680.9 (2)
C14—Fe1—C11—C10−46.4 (5)C9—Fe1—C17—C16−162.3 (4)
C17—Fe1—C11—C10−159.58 (19)C15—Fe1—C17—C16−37.3 (2)
C9—Fe1—C11—C1037.49 (17)C10—Fe1—C17—C1647.6 (4)
C15—Fe1—C11—C10−76.8 (2)C8—Fe1—C17—C16165.49 (19)
C8—Fe1—C11—C1081.48 (18)C16—Fe1—C17—C13118.4 (3)
C13—Fe1—C11—C1248.8 (4)C12—Fe1—C17—C13−117.9 (2)
C16—Fe1—C11—C12123.8 (2)C14—Fe1—C17—C1337.6 (2)
C14—Fe1—C11—C12−165.4 (4)C11—Fe1—C17—C13−160.7 (2)
C17—Fe1—C11—C1281.4 (2)C9—Fe1—C17—C13−43.9 (5)
C9—Fe1—C11—C12−81.50 (19)C15—Fe1—C17—C1381.1 (2)
C15—Fe1—C11—C12164.26 (19)C10—Fe1—C17—C13166.0 (3)
C10—Fe1—C11—C12−119.0 (3)C8—Fe1—C17—C13−76.1 (2)
Symmetry codes: (i) −x+1, y, −z+1/2.
Hydrogen-bond geometry (Å, °) top
D—H···AD—HH···AD···AD—H···A
O3—H3···O2ii0.85 (1)1.93 (1)2.767 (3)172 (3)
O4—H4···O2iii0.84 (1)1.88 (1)2.723 (3)173 (3)
Symmetry codes: (ii) −x+1/2, y−1/2, z; (iii) x+1/2, y−1/2, −z+1/2.
Table 1
Selected geometric parameters (Å, °) top
Cd1—O12.236 (2)Cd1—O42.333 (2)
Cd1—O32.404 (2)
O1—Cd1—O1i107.7 (1)
Symmetry codes: (i) −x+1, y, −z+1/2.
Table 2
Hydrogen-bond geometry (Å, °) top
D—H···AD—HH···AD···AD—H···A
O3—H3···O2ii0.85 (1)1.93 (1)2.767 (3)172 (3)
O4—H4···O2iii0.84 (1)1.88 (1)2.723 (3)173 (3)
Symmetry codes: (ii) −x+1/2, y−1/2, z; (iii) x+1/2, y−1/2, −z+1/2.
Acknowledgements top

We thank the Education Department of Henan Province, Zhengzhou University and the University of Malaya for supporting this work.

references
References top

Bruker (2007). APEX2 and SAINT. Bruker AXS Inc., Madison, Winconsin, USA.

Hou, H.-W., Li, L. K., Zhu, Y., Fan, Y. T. & Qiao, Y.-Q. (2004). Inorg. Chem. 43, 4767–4774.

Sheldrick, G. M. (1996). SADABS. University of Göttingen, Germany.

Sheldrick, G. M. (2008). Acta Cryst. A64, 112–122.

Westrip, S. P. (2008). publCIF. In preparation.