metal-organic compounds\(\def\hfill{\hskip 5em}\def\hfil{\hskip 3em}\def\eqno#1{\hfil {#1}}\)

Journal logoCRYSTALLOGRAPHIC
COMMUNICATIONS
ISSN: 2056-9890
Volume 65| Part 12| December 2009| Pages m1524-m1525

Bis(1-ferrocenylmethyl­­idene-4-phenyl­thiosemicarbazidato-κ2N1,S)zinc(II) monohydrate

aSchool of Chemical Sciences, Universiti Sains Malaysia, 11800 USM, Penang, Malaysia, and bX-ray Crystallography Unit, School of Physics, Universiti Sains Malaysia, 11800 USM, Penang, Malaysia
*Correspondence e-mail: hkfun@usm.my

(Received 27 October 2009; accepted 2 November 2009; online 7 November 2009)

In the title compound, [Fe2Zn(C5H5)2(C13H11N3S)2]·H2O, the ZnII ion is in a distorted tetra­hedral geometry being coordinated by two thio­semicarbazone ligands via N and S atoms. One of the Cp rings is disordered over two positions with occupancies of 0.55 and 0.45. The dihedral angle between the substituted Cp rings is 56.1 (5)° and the two phenyl rings are orientated at a dihedral angle of 41.7 (4)°. In the crystal structure, inter­molecular O—H⋯S, N—H⋯O and C—H⋯N hydrogen bonds link the mol­ecules into chains along the b axis. The structure is further consolidated by O—H⋯π inter­actions.

Related literature

For related structures, see: Vikneswaran et al. (2009a[Vikneswaran, M. R., Teoh, S. G., Quah, C. K. & Fun, H.-K. (2009a). Acta Cryst. E65, m1027.],b[Vikneswaran, M. R., Teoh, S. G., Razak, I. A. & Fun, H.-K. (2009b). Acta Cryst. E65, m373-m374.]). For the preparation, see: Casas et al. (2004[Casas, J. S., Castaño, M. V., Cifuentes, M. C., Garcia-Monteagudo, J. C., Sánchez, A., Sordo, J. & Abram, U. (2004). J. Inorg. Biochem. 98, 1009-1016.]). For the stability of the temperature controller used for the data collection, see: Cosier & Glazer (1986[Cosier, J. & Glazer, A. M. (1986). J. Appl. Cryst. 19, 105-107.]).

[Scheme 1]

Experimental

Crystal data
  • [Fe2Zn(C5H5)2(C13H11N3S)2]·H2O

  • Mr = 807.88

  • Monoclinic, P 21

  • a = 10.4500 (5) Å

  • b = 10.4892 (5) Å

  • c = 15.9377 (7) Å

  • β = 104.277 (2)°

  • V = 1693.01 (14) Å3

  • Z = 2

  • Mo Kα radiation

  • μ = 1.71 mm−1

  • T = 100 K

  • 0.65 × 0.17 × 0.09 mm

Data collection
  • Bruker SMART APEXII CCD area-detector diffractometer

  • Absorption correction: multi-scan (SADABS; Bruker, 2005[Bruker (2005). APEX2, SAINT and SADABS. Bruker AXS Inc., Madison, Wisconsin, USA.]) Tmin = 0.402, Tmax = 0.858

  • 17262 measured reflections

  • 7565 independent reflections

  • 5980 reflections with I > 2σ(I)

  • Rint = 0.050

Refinement
  • R[F2 > 2σ(F2)] = 0.069

  • wR(F2) = 0.174

  • S = 1.09

  • 7565 reflections

  • 473 parameters

  • 163 restraints

  • H-atom parameters constrained

  • Δρmax = 2.43 e Å−3

  • Δρmin = −0.71 e Å−3

  • Absolute structure: Flack (1983[Flack, H. D. (1983). Acta Cryst. A39, 876-881.]), 3458 Friedel pairs

  • Flack parameter: 0.50 (2)

Table 1
Hydrogen-bond geometry (Å, °)

D—H⋯A D—H H⋯A DA D—H⋯A
O1W—H2W1⋯S1i 0.85 2.61 3.238 (10) 132
N3—H3B⋯O1Wii 0.86 2.14 2.981 (10) 165
N6—H6B⋯O1W 0.86 2.12 2.927 (11) 155
C18—H18A⋯N2iii 0.98 2.60 3.455 (10) 146
O1W—H1W1⋯Cg1iv 0.85 2.63 3.164 (9) 123
Symmetry codes: (i) x, y+1, z; (ii) x, y-1, z; (iii) [-x+1, y+{\script{1\over 2}}, -z+1]; (iv) [-x+1, y+{\script{1\over 2}}, -z]. Cg1 is the centroid of the C1–C5 ring.

Data collection: APEX2 (Bruker, 2005[Bruker (2005). APEX2, SAINT and SADABS. Bruker AXS Inc., Madison, Wisconsin, USA.]); cell refinement: SAINT (Bruker, 2005[Bruker (2005). APEX2, SAINT and SADABS. Bruker AXS Inc., Madison, Wisconsin, USA.]); data reduction: SAINT; program(s) used to solve structure: SHELXTL (Sheldrick, 2008[Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.]); program(s) used to refine structure: SHELXTL; molecular graphics: SHELXTL; software used to prepare material for publication: SHELXTL and PLATON (Spek, 2009[Spek, A. L. (2009). Acta Cryst. D65, 148-155.]).

Supporting information


Comment top

As a continuation of our research related to ferrocenyl thiosemicarbazones and its metal complexes, herein we report the synthesis and crystal structure of a ZnII complex formed with formylferrocene 4-phenyllthiosemicarbazone.

The ZnII ion is in a distorted tetrahedral geometry being coordinated by two thiosemicarbarzone ligands via the N and S atoms (Fig. 1). The bond lengths and angles are comparable to those observed in closely related structures (Vikneswaran et al., 2009a,b). One of the Cp rings is disordered over two positions with site occupancies of 0.55 and 0.45. The Cp rings of each ferrocene residue are nearly parallel, with dihedral angles of Cp1/Cp2 [C1–C5/C6–C10] = 2.6 (5)°, Cp3/Cp5 [C11A–C15A/C16–C20] = 4.5 (14)° and Cp4/Cp5 [C11B–C15B/C16–C20] = 7.4 (16)°. The dihedral angle between the substituted Cp rings [Cp2 and Cp5] is 56.1 (5)° and the two phenyl rings [C23–C28 and C31–C36] are orientated at 41.7 (4)°.

In the crystal structure, intermolecular O—H···S, N—H···O and C—H···N hydrogen bonds (Table 1) link the molecules into chains along the b axis (Fig. 2). The crystal structure is further consolidated by O—H···π interactions involving the C1–C5 ring.

Related literature top

For related structures, see: Vikneswaran et al. (2009a,b). For the preparation, see: Casas et al. (2004). For the stability of the temperature controller used for the data collection, see: Cosier & Glazer (1986). Cg1 is the centroid of the C1–C5 ring.

Experimental top

Formylferrocene 4-phenylthiosemicarbazone was prepared as described by Casas et al. (2004). Zn(CH3COO)2.2H2O (0.21 g, 1 mmol) dissolved in methanol (60 ml) was added dropwise at room temperature to a mixture of formylferrocene 4-phenylthiosemicarbazone (0.36 g, 1 mmol) and KOH (0.12 g, 2 mmol) in absolute methanol (15 ml). Amorphous orange solid separated out immediately. The suspension was stirred under reflux for 4 h and filtered. After several days, brown crystals were obtained from the filtrate.

Refinement top

One of the Cp rings is disordered over two positions with site occupancies of 0.55 and 0.45. The same Uij parameters is used for the atom pair C14A/C14B, and all disordered atoms were subjected to rigid bond and similarity restraints. All H-atoms were placed in calculated positions, with C–H = 0.93–0.98 Å, N–H = 0.86 and O–H = 0.85 and refined using a riding model, with Uiso(H) = 1.2 Ueq(C,N) and 1.5Ueq(O). The highest residual density peak is located 0.87 Å from atom Zn1 and the deepest hole is located 1.30 Å from atom Zn1.

Computing details top

Data collection: APEX2 (Bruker, 2005); cell refinement: SAINT (Bruker, 2005); data reduction: SAINT (Bruker, 2005); program(s) used to solve structure: SHELXTL (Sheldrick, 2008); program(s) used to refine structure: SHELXTL (Sheldrick, 2008); molecular graphics: SHELXTL (Sheldrick, 2008); software used to prepare material for publication: SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009).

Figures top
[Figure 1] Fig. 1. The molecular structure of the title compound, showing 50% probability displacement ellipsoids and the atom-numbering scheme. All disorder components are shown.
[Figure 2] Fig. 2. The crystal packing of the title compound, viewed along the c axis, showing chains along b axis. Intermolecular hydrogen bonds are shown as dashed lines. Only the major disorder components are shown.
Bis(1-ferrocenylmethylidene-4-phenylthiosemicarbazidato- κ2N1,S)zinc(II) monohydrate top
Crystal data top
[Fe2Zn(C5H5)2(C13H11N3S)2]·H2OF(000) = 828
Mr = 807.88Dx = 1.585 Mg m3
Monoclinic, P21Mo Kα radiation, λ = 0.71073 Å
Hall symbol: P 2ybCell parameters from 7082 reflections
a = 10.4500 (5) Åθ = 2.4–30.1°
b = 10.4892 (5) ŵ = 1.71 mm1
c = 15.9377 (7) ÅT = 100 K
β = 104.277 (2)°Needle, brown
V = 1693.01 (14) Å30.65 × 0.17 × 0.09 mm
Z = 2
Data collection top
Bruker SMART APEXII CCD area-detector
diffractometer
7565 independent reflections
Radiation source: fine-focus sealed tube5980 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.050
ϕ and ω scansθmax = 27.5°, θmin = 2.1°
Absorption correction: multi-scan
(SADABS; Bruker, 2005)
h = 1313
Tmin = 0.402, Tmax = 0.858k = 1313
17262 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)] = 0.069H-atom parameters constrained
wR(F2) = 0.174 w = 1/[σ2(Fo2) + (0.0767P)2 + 6.158P]
where P = (Fo2 + 2Fc2)/3
S = 1.09(Δ/σ)max < 0.001
7565 reflectionsΔρmax = 2.43 e Å3
473 parametersΔρmin = 0.71 e Å3
163 restraintsAbsolute structure: Flack (1983), 3458 Friedel pairs
Primary atom site location: structure-invariant direct methodsAbsolute structure parameter: 0.50 (2)
Crystal data top
[Fe2Zn(C5H5)2(C13H11N3S)2]·H2OV = 1693.01 (14) Å3
Mr = 807.88Z = 2
Monoclinic, P21Mo Kα radiation
a = 10.4500 (5) ŵ = 1.71 mm1
b = 10.4892 (5) ÅT = 100 K
c = 15.9377 (7) Å0.65 × 0.17 × 0.09 mm
β = 104.277 (2)°
Data collection top
Bruker SMART APEXII CCD area-detector
diffractometer
7565 independent reflections
Absorption correction: multi-scan
(SADABS; Bruker, 2005)
5980 reflections with I > 2σ(I)
Tmin = 0.402, Tmax = 0.858Rint = 0.050
17262 measured reflections
Refinement top
R[F2 > 2σ(F2)] = 0.069H-atom parameters constrained
wR(F2) = 0.174Δρmax = 2.43 e Å3
S = 1.09Δρmin = 0.71 e Å3
7565 reflectionsAbsolute structure: Flack (1983), 3458 Friedel pairs
473 parametersAbsolute structure parameter: 0.50 (2)
163 restraints
Special details top

Experimental. The crystal was placed in the cold stream of an Oxford Cyrosystems Cobra open-flow nitrogen cryostat (Cosier & Glazer, 1986) operating at 100.0 (1) K.

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)
Zn10.68442 (7)0.01485 (8)0.26651 (5)0.02324 (19)
Fe10.12446 (9)0.05464 (9)0.06968 (6)0.0193 (2)
Fe20.63054 (10)0.01196 (12)0.62280 (7)0.0290 (2)
S10.75745 (19)0.21576 (18)0.25244 (13)0.0247 (4)
S20.7687 (2)0.17743 (18)0.24276 (12)0.0252 (4)
N10.5012 (5)0.0784 (6)0.2047 (4)0.0243 (14)
N20.4886 (6)0.2052 (6)0.1768 (4)0.0237 (13)
N30.5994 (6)0.3911 (6)0.1667 (4)0.0255 (13)
H3B0.67100.43270.18800.031*
N40.6628 (6)0.0603 (6)0.3798 (4)0.0271 (14)
N50.7259 (7)0.1747 (6)0.4074 (4)0.0288 (14)
N60.8466 (7)0.3400 (6)0.3717 (4)0.0290 (14)
H6B0.87630.37520.33150.035*
C10.0105 (9)0.0322 (9)0.0384 (6)0.0346 (19)
H1A0.07190.07840.04100.042*
C20.0203 (11)0.0972 (9)0.0521 (5)0.041 (2)
H2A0.05250.15820.06870.049*
C30.1618 (11)0.1233 (10)0.0410 (5)0.043 (3)
H3A0.20060.20660.04760.052*
C40.2298 (8)0.0139 (11)0.0172 (5)0.040 (2)
H4A0.32600.00460.00430.048*
C50.1380 (10)0.0859 (9)0.0156 (7)0.042 (2)
H5A0.15950.17560.00140.051*
C60.1992 (8)0.1840 (7)0.1668 (4)0.0254 (16)
H6A0.24610.26310.16070.031*
C70.0600 (8)0.1709 (8)0.1560 (5)0.0258 (16)
H7A0.00550.23930.14070.031*
C80.0331 (7)0.0438 (8)0.1694 (4)0.0277 (17)
H8A0.05500.00820.16510.033*
C90.1525 (8)0.0270 (8)0.1892 (5)0.0284 (17)
H9A0.16120.11840.20210.034*
C100.2585 (7)0.0599 (8)0.1873 (4)0.0228 (14)
C11A0.664 (3)0.157 (2)0.7124 (14)0.046 (5)0.55
H11A0.59960.20500.73540.055*0.55
C12A0.739 (2)0.047 (2)0.7480 (12)0.050 (5)0.55
H12A0.72690.00070.79880.059*0.55
C13A0.823 (2)0.009 (3)0.7001 (18)0.059 (5)0.55
H13A0.88170.06510.71160.070*0.55
C14A0.806 (5)0.090 (5)0.629 (3)0.048 (4)0.55
H14A0.85410.08460.58320.057*0.55
C15A0.711 (3)0.180 (3)0.6317 (16)0.053 (5)0.55
H15A0.68330.25100.59100.064*0.55
C11B0.623 (3)0.194 (2)0.671 (2)0.048 (5)0.45
H11B0.54490.24350.67310.057*0.45
C12B0.696 (3)0.106 (3)0.7340 (16)0.046 (6)0.45
H12B0.67200.08470.78820.056*0.45
C13B0.801 (3)0.058 (3)0.7100 (17)0.045 (5)0.45
H13B0.86500.00230.74330.055*0.45
C14B0.804 (6)0.112 (6)0.630 (3)0.048 (4)0.45
H14B0.86870.09110.59710.057*0.45
C15B0.700 (3)0.197 (3)0.603 (2)0.048 (5)0.45
H15B0.67890.24620.54900.058*0.45
C160.4511 (8)0.0066 (11)0.5369 (5)0.044 (2)
H16A0.39270.06330.51050.052*
C170.4488 (8)0.0706 (10)0.6144 (6)0.040 (2)
H17A0.38980.05060.65180.048*
C180.5481 (10)0.1664 (8)0.6309 (5)0.035 (2)
H18A0.56900.22430.68070.042*
C190.6136 (10)0.1610 (8)0.5606 (6)0.038 (2)
H19A0.68710.21520.55450.045*
C200.5551 (8)0.0624 (8)0.5032 (5)0.0302 (17)
C210.3959 (7)0.0207 (8)0.2059 (4)0.0255 (14)
H21A0.40890.06440.22210.031*
C220.5997 (7)0.2673 (7)0.1942 (4)0.0213 (14)
C230.5015 (7)0.4607 (7)0.1095 (5)0.0223 (16)
C240.5092 (8)0.5925 (7)0.1105 (6)0.0274 (17)
H24A0.57470.63290.15210.033*
C250.4193 (8)0.6661 (7)0.0495 (6)0.0302 (19)
H25A0.42450.75460.05150.036*
C260.3228 (8)0.6063 (7)0.0138 (5)0.0253 (17)
H26A0.26440.65410.05550.030*
C270.3147 (8)0.4760 (7)0.0141 (5)0.0241 (16)
H27A0.24910.43580.05580.029*
C280.4022 (8)0.4026 (7)0.0464 (5)0.0222 (16)
H28A0.39460.31420.04490.027*
C290.5868 (8)0.0136 (8)0.4260 (5)0.0324 (18)
H29A0.54650.06340.40610.039*
C300.7787 (7)0.2288 (7)0.3500 (5)0.0225 (15)
C310.8740 (8)0.4042 (7)0.4519 (5)0.0243 (17)
C320.8949 (8)0.3425 (8)0.5310 (5)0.0253 (17)
H32A0.89340.25390.53310.030*
C330.9182 (8)0.4126 (8)0.6074 (6)0.0302 (19)
H33A0.92840.37140.66030.036*
C340.9261 (9)0.5440 (9)0.6041 (6)0.033 (2)
H34A0.94360.59160.65490.040*
C350.9081 (9)0.6034 (8)0.5260 (6)0.034 (2)
H35A0.91300.69180.52420.041*
C360.8830 (8)0.5354 (8)0.4500 (5)0.0267 (17)
H36A0.87210.57770.39750.032*
O1W0.8714 (7)0.5034 (10)0.2277 (5)0.071 (2)
H1W10.93160.51160.20070.106*
H2W10.87860.56510.26320.106*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Zn10.0222 (4)0.0288 (4)0.0219 (4)0.0055 (4)0.0114 (3)0.0074 (4)
Fe10.0191 (5)0.0176 (5)0.0253 (5)0.0014 (4)0.0134 (4)0.0020 (4)
Fe20.0297 (5)0.0316 (5)0.0304 (5)0.0039 (5)0.0166 (4)0.0003 (5)
S10.0212 (9)0.0285 (10)0.0244 (10)0.0052 (7)0.0058 (7)0.0007 (7)
S20.0308 (11)0.0247 (9)0.0213 (9)0.0009 (8)0.0088 (8)0.0051 (7)
N10.011 (3)0.041 (4)0.024 (3)0.005 (3)0.010 (2)0.006 (3)
N20.028 (3)0.023 (3)0.024 (3)0.002 (3)0.015 (3)0.005 (2)
N30.022 (3)0.021 (3)0.034 (3)0.001 (3)0.009 (3)0.002 (3)
N40.029 (3)0.028 (4)0.026 (3)0.008 (3)0.011 (3)0.009 (3)
N50.033 (4)0.025 (3)0.030 (3)0.003 (3)0.011 (3)0.008 (3)
N60.042 (4)0.026 (3)0.021 (3)0.006 (3)0.013 (3)0.004 (3)
C10.030 (4)0.041 (5)0.038 (5)0.009 (4)0.018 (4)0.011 (4)
C20.064 (7)0.041 (5)0.018 (4)0.011 (4)0.010 (4)0.004 (3)
C30.065 (7)0.041 (5)0.024 (4)0.024 (5)0.011 (4)0.000 (4)
C40.032 (4)0.063 (6)0.033 (4)0.010 (5)0.022 (3)0.007 (5)
C50.053 (6)0.024 (4)0.059 (6)0.001 (4)0.031 (5)0.012 (4)
C60.030 (4)0.030 (4)0.017 (3)0.003 (3)0.007 (3)0.001 (3)
C70.034 (4)0.027 (4)0.021 (4)0.003 (3)0.014 (3)0.003 (3)
C80.019 (3)0.043 (5)0.025 (3)0.002 (3)0.012 (3)0.005 (3)
C90.034 (4)0.025 (4)0.026 (4)0.007 (3)0.009 (3)0.009 (3)
C100.019 (3)0.027 (3)0.024 (3)0.000 (3)0.008 (3)0.006 (3)
C11A0.082 (14)0.028 (12)0.028 (10)0.015 (8)0.017 (9)0.008 (7)
C12A0.067 (12)0.038 (12)0.034 (7)0.026 (9)0.005 (7)0.005 (7)
C13A0.043 (10)0.044 (13)0.077 (11)0.013 (8)0.007 (8)0.014 (10)
C14A0.029 (4)0.055 (13)0.060 (5)0.018 (7)0.012 (4)0.009 (7)
C15A0.072 (12)0.042 (11)0.053 (12)0.009 (8)0.030 (11)0.013 (9)
C11B0.050 (11)0.021 (10)0.073 (15)0.009 (8)0.016 (10)0.009 (10)
C12B0.054 (14)0.045 (18)0.043 (11)0.019 (11)0.019 (10)0.003 (10)
C13B0.045 (11)0.047 (15)0.040 (9)0.001 (9)0.002 (8)0.001 (10)
C14B0.029 (4)0.055 (13)0.060 (5)0.018 (7)0.012 (4)0.009 (7)
C15B0.051 (10)0.031 (11)0.061 (14)0.014 (7)0.010 (11)0.019 (11)
C160.032 (4)0.073 (7)0.030 (4)0.015 (5)0.014 (3)0.016 (5)
C170.026 (4)0.064 (6)0.037 (5)0.005 (4)0.019 (4)0.003 (4)
C180.058 (6)0.028 (4)0.025 (4)0.016 (4)0.020 (4)0.001 (3)
C190.050 (5)0.032 (5)0.038 (5)0.003 (4)0.024 (4)0.001 (4)
C200.030 (4)0.035 (4)0.030 (4)0.002 (3)0.015 (3)0.005 (3)
C210.032 (4)0.020 (3)0.028 (3)0.005 (3)0.013 (3)0.004 (3)
C220.017 (3)0.028 (4)0.019 (3)0.000 (3)0.006 (3)0.006 (3)
C230.013 (4)0.036 (4)0.023 (4)0.007 (3)0.013 (3)0.006 (3)
C240.028 (4)0.019 (4)0.038 (5)0.000 (3)0.014 (4)0.001 (3)
C250.042 (5)0.007 (3)0.046 (5)0.005 (3)0.020 (4)0.005 (3)
C260.032 (4)0.017 (3)0.029 (4)0.005 (3)0.012 (3)0.005 (3)
C270.033 (4)0.018 (4)0.024 (4)0.004 (3)0.013 (3)0.004 (3)
C280.030 (4)0.010 (3)0.030 (4)0.007 (3)0.014 (3)0.002 (3)
C290.036 (4)0.032 (5)0.032 (4)0.011 (3)0.015 (3)0.011 (3)
C300.026 (4)0.020 (3)0.022 (4)0.002 (3)0.007 (3)0.003 (3)
C310.025 (4)0.019 (3)0.029 (4)0.002 (3)0.009 (3)0.010 (3)
C320.025 (4)0.020 (4)0.032 (4)0.003 (3)0.009 (3)0.003 (3)
C330.014 (4)0.038 (5)0.037 (5)0.004 (3)0.005 (3)0.008 (4)
C340.033 (5)0.039 (5)0.032 (5)0.003 (4)0.015 (4)0.017 (4)
C350.038 (5)0.025 (4)0.042 (5)0.010 (3)0.013 (4)0.015 (4)
C360.019 (4)0.037 (4)0.026 (4)0.000 (3)0.009 (3)0.000 (3)
O1W0.067 (5)0.091 (7)0.062 (4)0.013 (5)0.031 (4)0.006 (5)
Geometric parameters (Å, º) top
Zn1—N42.033 (6)C9—H9A0.98
Zn1—N12.038 (6)C10—C211.452 (9)
Zn1—S22.270 (2)C11A—C12A1.43 (3)
Zn1—S12.271 (2)C11A—C15A1.51 (2)
Fe1—C42.016 (7)C11A—H11A0.98
Fe1—C22.027 (9)C12A—C13A1.36 (3)
Fe1—C32.030 (9)C12A—H12A0.98
Fe1—C52.033 (9)C13A—C14A1.398 (19)
Fe1—C92.042 (7)C13A—H13A0.98
Fe1—C102.046 (7)C14A—C15A1.38 (2)
Fe1—C82.049 (6)C14A—H14A0.9800
Fe1—C12.050 (9)C15A—H15A0.98
Fe1—C62.062 (7)C11B—C12B1.43 (3)
Fe1—C72.072 (7)C11B—C15B1.50 (3)
Fe2—C15A1.95 (4)C11B—H11B0.98
Fe2—C14A1.99 (6)C12B—C13B1.35 (3)
Fe2—C12B2.00 (3)C12B—H12B0.98
Fe2—C13B2.03 (3)C13B—C14B1.40 (2)
Fe2—C202.030 (9)C13B—H13B0.98
Fe2—C162.040 (8)C14B—C15B1.39 (2)
Fe2—C11A2.053 (19)C14B—H14B0.98
Fe2—C192.054 (9)C15B—H15B0.98
Fe2—C11B2.06 (2)C16—C171.412 (12)
Fe2—C172.061 (8)C16—C201.449 (11)
Fe2—C14B2.07 (7)C16—H16A0.98
Fe2—C12A2.071 (18)C17—C181.421 (13)
S1—C221.766 (7)C17—H17A0.98
S2—C301.771 (7)C18—C191.452 (11)
N1—C211.259 (9)C18—H18A0.98
N1—N21.398 (9)C19—C201.415 (12)
N2—C221.301 (9)C19—H19A0.98
N3—C221.370 (10)C20—C291.444 (10)
N3—C231.397 (9)C21—H21A0.93
N3—H3B0.86C23—C241.385 (11)
N4—C291.305 (10)C23—C281.394 (11)
N4—N51.388 (9)C24—C251.404 (12)
N5—C301.308 (10)C24—H24A0.93
N6—C301.364 (10)C25—C261.388 (12)
N6—C311.411 (9)C25—H25A0.93
N6—H6B0.86C26—C271.369 (11)
C1—C21.382 (13)C26—H26A0.93
C1—C51.409 (13)C27—C281.387 (10)
C1—H1A0.98C27—H27A0.93
C2—C31.471 (14)C28—H28A0.93
C2—H2A0.98C29—H29A0.93
C3—C41.353 (15)C31—C361.381 (11)
C3—H3A0.98C31—C321.386 (11)
C4—C51.425 (13)C32—C331.391 (11)
C4—H4A0.98C32—H32A0.93
C5—H5A0.98C33—C341.383 (12)
C6—C71.429 (11)C33—H33A0.93
C6—C101.444 (11)C34—C351.362 (13)
C6—H6A0.98C34—H34A0.93
C7—C81.389 (12)C35—C361.374 (11)
C7—H7A0.98C35—H35A0.93
C8—C91.418 (11)C36—H36A0.93
C8—H8A0.98O1W—H1W10.85
C9—C101.441 (10)O1W—H2W10.85
N4—Zn1—N1105.0 (2)C7—C6—H6A126.0
N4—Zn1—S286.35 (19)C10—C6—H6A126.0
N1—Zn1—S2124.5 (2)Fe1—C6—H6A126.0
N4—Zn1—S1124.1 (2)C8—C7—C6108.2 (7)
N1—Zn1—S187.0 (2)C8—C7—Fe169.4 (4)
S2—Zn1—S1130.88 (7)C6—C7—Fe169.4 (4)
C4—Fe1—C269.2 (4)C8—C7—H7A125.9
C4—Fe1—C339.1 (4)C6—C7—H7A125.9
C2—Fe1—C342.5 (4)Fe1—C7—H7A125.9
C4—Fe1—C541.2 (4)C7—C8—C9109.7 (7)
C2—Fe1—C568.2 (4)C7—C8—Fe171.2 (4)
C3—Fe1—C567.5 (4)C9—C8—Fe169.5 (4)
C4—Fe1—C9125.1 (4)C7—C8—H8A125.2
C2—Fe1—C9154.8 (4)C9—C8—H8A125.2
C3—Fe1—C9160.9 (4)Fe1—C8—H8A125.2
C5—Fe1—C9107.5 (4)C8—C9—C10107.7 (7)
C4—Fe1—C10105.6 (3)C8—C9—Fe170.0 (4)
C2—Fe1—C10163.0 (4)C10—C9—Fe169.5 (4)
C3—Fe1—C10123.5 (3)C8—C9—H9A126.2
C5—Fe1—C10119.1 (4)C10—C9—H9A126.2
C9—Fe1—C1041.3 (3)Fe1—C9—H9A126.2
C4—Fe1—C8163.5 (4)C9—C10—C6106.6 (6)
C2—Fe1—C8120.8 (4)C9—C10—C21123.0 (7)
C3—Fe1—C8156.9 (4)C6—C10—C21130.4 (7)
C5—Fe1—C8126.9 (4)C9—C10—Fe169.2 (4)
C9—Fe1—C840.6 (3)C6—C10—Fe170.0 (4)
C10—Fe1—C868.6 (3)C21—C10—Fe1126.8 (5)
C4—Fe1—C168.4 (3)C12A—C11A—C15A101.9 (16)
C2—Fe1—C139.6 (4)C12A—C11A—Fe270.4 (11)
C3—Fe1—C167.9 (4)C15A—C11A—Fe264.1 (15)
C5—Fe1—C140.4 (4)C12A—C11A—H11A129.0
C9—Fe1—C1121.2 (3)C15A—C11A—H11A129.0
C10—Fe1—C1155.0 (3)Fe2—C11A—H11A129.0
C8—Fe1—C1110.0 (3)C13A—C12A—C11A112.5 (17)
C4—Fe1—C6119.0 (3)C13A—C12A—Fe271.5 (12)
C2—Fe1—C6126.1 (3)C11A—C12A—Fe269.0 (11)
C3—Fe1—C6107.5 (3)C13A—C12A—H12A123.7
C5—Fe1—C6154.5 (4)C11A—C12A—H12A123.7
C9—Fe1—C668.6 (3)Fe2—C12A—H12A123.7
C10—Fe1—C641.2 (3)C12A—C13A—C14A107.9 (19)
C8—Fe1—C667.5 (3)C12A—C13A—Fe270.4 (12)
C1—Fe1—C6163.2 (3)C14A—C13A—Fe266 (2)
C4—Fe1—C7154.6 (4)C12A—C13A—H13A126.0
C2—Fe1—C7108.7 (3)C14A—C13A—H13A126.0
C3—Fe1—C7122.1 (4)Fe2—C13A—H13A126.0
C5—Fe1—C7163.4 (3)C15A—C14A—C13A109.7 (16)
C9—Fe1—C767.8 (3)C15A—C14A—Fe268 (2)
C10—Fe1—C768.7 (3)C13A—C14A—Fe274 (2)
C8—Fe1—C739.4 (3)C13A—C14A—H14A125.2
C1—Fe1—C7127.1 (3)Fe2—C14A—H14A125.2
C6—Fe1—C740.5 (3)C14A—C15A—C11A107.9 (18)
C15A—Fe2—C14A41.1 (11)C14A—C15A—Fe271 (3)
C15A—Fe2—C12B55.9 (10)C11A—C15A—Fe271.7 (14)
C14A—Fe2—C12B69.3 (15)C14A—C15A—H15A126.0
C15A—Fe2—C13B56.2 (13)C11A—C15A—H15A126.0
C14A—Fe2—C13B39.5 (15)Fe2—C15A—H15A126.0
C12B—Fe2—C13B39.1 (8)C12B—C11B—C15B103.8 (18)
C15A—Fe2—C20118.6 (8)C12B—C11B—Fe266.9 (15)
C14A—Fe2—C20110.0 (13)C15B—C11B—Fe271.2 (15)
C12B—Fe2—C20172.8 (9)C12B—C11B—H11B128.0
C13B—Fe2—C20143.9 (7)C15B—C11B—H11B128.0
C15A—Fe2—C16116.3 (9)Fe2—C11B—H11B128.0
C14A—Fe2—C16138.9 (10)C13B—C12B—C11B111.4 (18)
C12B—Fe2—C16134.3 (9)C13B—C12B—Fe271.6 (16)
C13B—Fe2—C16171.3 (9)C11B—C12B—Fe271.8 (15)
C20—Fe2—C1641.7 (3)C13B—C12B—H12B124.3
C15A—Fe2—C11A44.2 (8)C11B—C12B—H12B124.3
C14A—Fe2—C11A70.6 (14)Fe2—C12B—H12B124.3
C12B—Fe2—C11A19.1 (8)C12B—C13B—C14B108 (2)
C13B—Fe2—C11A51.5 (11)C12B—C13B—Fe269.3 (16)
C20—Fe2—C11A153.7 (8)C14B—C13B—Fe272 (3)
C16—Fe2—C11A120.4 (8)C12B—C13B—H13B126.0
C15A—Fe2—C19145.3 (7)C14B—C13B—H13B126.0
C14A—Fe2—C19110.9 (13)Fe2—C13B—H13B126.0
C12B—Fe2—C19146.7 (9)C15B—C14B—C13B110.6 (18)
C13B—Fe2—C19119.9 (8)C15B—C14B—Fe273 (3)
C20—Fe2—C1940.5 (4)C13B—C14B—Fe268 (2)
C16—Fe2—C1968.7 (4)C15B—C14B—H14B124.7
C11A—Fe2—C19165.4 (7)C13B—C14B—H14B124.7
C15A—Fe2—C11B35.7 (11)Fe2—C14B—H14B124.7
C14A—Fe2—C11B73.7 (14)C14B—C15B—C11B106.1 (18)
C12B—Fe2—C11B41.3 (9)C14B—C15B—Fe269 (3)
C13B—Fe2—C11B68.4 (11)C11B—C15B—Fe266.8 (13)
C20—Fe2—C11B131.4 (9)C14B—C15B—H15B126.9
C16—Fe2—C11B103.0 (9)C11B—C15B—H15B126.9
C11A—Fe2—C11B22.3 (6)Fe2—C15B—H15B126.9
C19—Fe2—C11B171.4 (9)C17—C16—C20107.9 (8)
C15A—Fe2—C17139.4 (8)C17—C16—Fe270.7 (5)
C14A—Fe2—C17178.9 (13)C20—C16—Fe268.8 (5)
C12B—Fe2—C17111.8 (7)C17—C16—H16A126.0
C13B—Fe2—C17141.5 (8)C20—C16—H16A126.0
C20—Fe2—C1768.9 (3)Fe2—C16—H16A126.0
C16—Fe2—C1740.3 (3)C16—C17—C18109.2 (7)
C11A—Fe2—C17110.5 (7)C16—C17—Fe269.1 (5)
C19—Fe2—C1768.2 (4)C18—C17—Fe270.5 (5)
C11B—Fe2—C17107.1 (7)C16—C17—H17A125.4
C15A—Fe2—C14B35.0 (15)C18—C17—H17A125.4
C14A—Fe2—C14B6 (2)Fe2—C17—H17A125.4
C12B—Fe2—C14B66.3 (15)C17—C18—C19106.9 (7)
C13B—Fe2—C14B40.0 (11)C17—C18—Fe269.3 (5)
C20—Fe2—C14B112.3 (14)C19—C18—Fe268.6 (5)
C16—Fe2—C14B137.0 (11)C17—C18—H18A126.5
C11A—Fe2—C14B65.9 (16)C19—C18—H18A126.5
C19—Fe2—C14B116.4 (14)Fe2—C18—H18A126.5
C11B—Fe2—C14B67.8 (14)C20—C19—C18108.5 (8)
C17—Fe2—C14B174.4 (11)C20—C19—Fe268.8 (5)
C15A—Fe2—C12A69.1 (9)C18—C19—Fe270.3 (5)
C14A—Fe2—C12A66.5 (13)C20—C19—H19A125.8
C12B—Fe2—C12A21.7 (6)C18—C19—H19A125.8
C13B—Fe2—C12A28.0 (10)Fe2—C19—H19A125.8
C20—Fe2—C12A165.2 (8)C19—C20—C29131.0 (7)
C16—Fe2—C12A149.1 (8)C19—C20—C16107.5 (7)
C11A—Fe2—C12A40.5 (8)C29—C20—C16121.5 (7)
C19—Fe2—C12A125.7 (7)C19—C20—Fe270.6 (5)
C11B—Fe2—C12A62.6 (10)C29—C20—Fe2123.1 (6)
C17—Fe2—C12A114.5 (7)C16—C20—Fe269.5 (5)
C14B—Fe2—C12A65.9 (15)N1—C21—C10133.2 (7)
C22—S1—Zn192.5 (3)N1—C21—H21A113.4
C30—S2—Zn192.4 (3)C10—C21—H21A113.4
C21—N1—N2116.6 (6)N2—C22—N3118.4 (6)
C21—N1—Zn1123.7 (5)N2—C22—S1128.8 (6)
N2—N1—Zn1117.9 (4)N3—C22—S1112.8 (5)
C22—N2—N1113.6 (6)C24—C23—C28118.4 (8)
C22—N3—C23130.3 (6)C24—C23—N3118.9 (8)
C22—N3—H3B114.8C28—C23—N3122.5 (7)
C23—N3—H3B114.8C23—C24—C25120.9 (9)
C29—N4—N5117.0 (6)C23—C24—H24A119.6
C29—N4—Zn1124.9 (5)C25—C24—H24A119.6
N5—N4—Zn1117.9 (5)C26—C25—C24119.8 (7)
C30—N5—N4113.8 (6)C26—C25—H25A120.1
C30—N6—C31127.8 (7)C24—C25—H25A120.1
C30—N6—H6B116.1C27—C26—C25119.1 (8)
C31—N6—H6B116.1C27—C26—H26A120.4
C2—C1—C5109.4 (9)C25—C26—H26A120.4
C2—C1—Fe169.3 (5)C26—C27—C28121.5 (8)
C5—C1—Fe169.2 (5)C26—C27—H27A119.3
C2—C1—H1A125.3C28—C27—H27A119.3
C5—C1—H1A125.3C27—C28—C23120.3 (7)
Fe1—C1—H1A125.3C27—C28—H28A119.9
C1—C2—C3106.0 (9)C23—C28—H28A119.9
C1—C2—Fe171.1 (6)N4—C29—C20130.4 (7)
C3—C2—Fe168.9 (5)N4—C29—H29A114.8
C1—C2—H2A127.0C20—C29—H29A114.8
C3—C2—H2A127.0N5—C30—N6118.5 (6)
Fe1—C2—H2A127.0N5—C30—S2127.4 (6)
C4—C3—C2108.6 (8)N6—C30—S2114.0 (5)
C4—C3—Fe169.9 (5)C36—C31—C32119.2 (8)
C2—C3—Fe168.6 (5)C36—C31—N6117.1 (8)
C4—C3—H3A125.7C32—C31—N6123.6 (7)
C2—C3—H3A125.7C31—C32—C33120.3 (7)
Fe1—C3—H3A125.7C31—C32—H32A119.9
C3—C4—C5108.6 (7)C33—C32—H32A119.9
C3—C4—Fe171.0 (5)C34—C33—C32119.5 (9)
C5—C4—Fe170.1 (4)C34—C33—H33A120.2
C3—C4—H4A125.7C32—C33—H33A120.2
C5—C4—H4A125.7C35—C34—C33119.7 (8)
Fe1—C4—H4A125.7C35—C34—H34A120.2
C1—C5—C4107.4 (8)C33—C34—H34A120.2
C1—C5—Fe170.5 (5)C34—C35—C36121.4 (8)
C4—C5—Fe168.7 (5)C34—C35—H35A119.3
C1—C5—H5A126.3C36—C35—H35A119.3
C4—C5—H5A126.3C35—C36—C31119.8 (8)
Fe1—C5—H5A126.3C35—C36—H36A120.1
C7—C6—C10107.9 (7)C31—C36—H36A120.1
C7—C6—Fe170.1 (4)H1W1—O1W—H2W1107.7
C10—C6—Fe168.8 (4)
N4—Zn1—S1—C22108.9 (3)C20—Fe2—C14A—C13A129.2 (17)
N1—Zn1—S1—C222.8 (3)C16—Fe2—C14A—C13A166.9 (13)
S2—Zn1—S1—C22132.1 (2)C11A—Fe2—C14A—C13A79 (2)
N4—Zn1—S2—C3010.8 (3)C19—Fe2—C14A—C13A86 (2)
N1—Zn1—S2—C30116.5 (3)C11B—Fe2—C14A—C13A102 (2)
S1—Zn1—S2—C30122.8 (3)C14B—Fe2—C14A—C13A118 (22)
N4—Zn1—N1—C2138.0 (7)C12A—Fe2—C14A—C13A35.3 (16)
S2—Zn1—N1—C2158.0 (6)C13A—C14A—C15A—C11A1 (5)
S1—Zn1—N1—C21162.6 (6)Fe2—C14A—C15A—C11A63 (2)
N4—Zn1—N1—N2126.5 (5)C13A—C14A—C15A—Fe262 (4)
S2—Zn1—N1—N2137.5 (4)C12A—C11A—C15A—C14A1 (4)
S1—Zn1—N1—N21.9 (4)Fe2—C11A—C15A—C14A62 (4)
C21—N1—N2—C22166.1 (6)C12A—C11A—C15A—Fe261.1 (15)
Zn1—N1—N2—C220.5 (7)C12B—Fe2—C15A—C14A97 (2)
N1—Zn1—N4—C2937.5 (8)C13B—Fe2—C15A—C14A50 (2)
S2—Zn1—N4—C29162.3 (7)C20—Fe2—C15A—C14A88.2 (18)
S1—Zn1—N4—C2959.2 (7)C16—Fe2—C15A—C14A135.4 (17)
N1—Zn1—N4—N5137.7 (5)C11A—Fe2—C15A—C14A117 (2)
S2—Zn1—N4—N512.9 (5)C19—Fe2—C15A—C14A45 (2)
S1—Zn1—N4—N5125.6 (5)C11B—Fe2—C15A—C14A150 (3)
C29—N4—N5—C30167.1 (7)C17—Fe2—C15A—C14A178.4 (17)
Zn1—N4—N5—C308.5 (8)C14B—Fe2—C15A—C14A0 (4)
C4—Fe1—C1—C283.1 (7)C12A—Fe2—C15A—C14A77.8 (19)
C3—Fe1—C1—C240.8 (6)C14A—Fe2—C15A—C11A117 (2)
C5—Fe1—C1—C2121.6 (8)C12B—Fe2—C15A—C11A19.7 (14)
C9—Fe1—C1—C2158.1 (6)C13B—Fe2—C15A—C11A67.3 (16)
C10—Fe1—C1—C2163.4 (7)C20—Fe2—C15A—C11A154.8 (12)
C8—Fe1—C1—C2114.5 (6)C16—Fe2—C15A—C11A107.5 (13)
C6—Fe1—C1—C236.3 (14)C19—Fe2—C15A—C11A162.4 (13)
C7—Fe1—C1—C273.6 (7)C11B—Fe2—C15A—C11A32.5 (13)
C4—Fe1—C1—C538.5 (6)C17—Fe2—C15A—C11A64.5 (18)
C2—Fe1—C1—C5121.6 (8)C14B—Fe2—C15A—C11A117 (3)
C3—Fe1—C1—C580.7 (6)C12A—Fe2—C15A—C11A39.2 (13)
C9—Fe1—C1—C580.4 (6)C15A—Fe2—C11B—C12B97 (2)
C10—Fe1—C1—C541.8 (9)C14A—Fe2—C11B—C12B77.0 (18)
C8—Fe1—C1—C5123.9 (5)C13B—Fe2—C11B—C12B35.6 (12)
C6—Fe1—C1—C5157.9 (10)C20—Fe2—C11B—C12B179.6 (11)
C7—Fe1—C1—C5164.9 (5)C16—Fe2—C11B—C12B145.4 (13)
C5—C1—C2—C32.8 (10)C11A—Fe2—C11B—C12B1 (2)
Fe1—C1—C2—C360.4 (6)C17—Fe2—C11B—C12B103.8 (14)
C5—C1—C2—Fe157.6 (7)C14B—Fe2—C11B—C12B78.9 (16)
C4—Fe1—C2—C180.8 (6)C12A—Fe2—C11B—C12B5.4 (13)
C3—Fe1—C2—C1116.4 (8)C15A—Fe2—C11B—C15B17 (2)
C5—Fe1—C2—C136.5 (5)C14A—Fe2—C11B—C15B37.7 (19)
C9—Fe1—C2—C148.6 (11)C12B—Fe2—C11B—C15B115 (2)
C10—Fe1—C2—C1155.7 (10)C13B—Fe2—C11B—C15B79.2 (15)
C8—Fe1—C2—C184.5 (6)C20—Fe2—C11B—C15B64.8 (17)
C6—Fe1—C2—C1167.8 (5)C16—Fe2—C11B—C15B99.9 (15)
C7—Fe1—C2—C1126.1 (5)C11A—Fe2—C11B—C15B116 (3)
C4—Fe1—C2—C335.5 (6)C17—Fe2—C11B—C15B141.4 (14)
C5—Fe1—C2—C379.9 (6)C14B—Fe2—C11B—C15B35.9 (16)
C9—Fe1—C2—C3165.0 (8)C12A—Fe2—C11B—C15B109.4 (17)
C10—Fe1—C2—C339.3 (14)C15B—C11B—C12B—C13B1 (3)
C8—Fe1—C2—C3159.1 (5)Fe2—C11B—C12B—C13B61 (2)
C1—Fe1—C2—C3116.4 (8)C15B—C11B—C12B—Fe262 (2)
C6—Fe1—C2—C375.9 (6)C15A—Fe2—C12B—C13B76.6 (19)
C7—Fe1—C2—C3117.5 (6)C14A—Fe2—C12B—C13B32 (2)
C1—C2—C3—C43.3 (10)C16—Fe2—C12B—C13B171.7 (14)
Fe1—C2—C3—C458.6 (6)C11A—Fe2—C12B—C13B123 (4)
C1—C2—C3—Fe161.9 (6)C19—Fe2—C12B—C13B64 (2)
C2—Fe1—C3—C4120.5 (7)C11B—Fe2—C12B—C13B121 (2)
C5—Fe1—C3—C438.7 (5)C17—Fe2—C12B—C13B147.6 (15)
C9—Fe1—C3—C439.8 (13)C14B—Fe2—C12B—C13B38.2 (14)
C10—Fe1—C3—C472.3 (6)C12A—Fe2—C12B—C13B46 (3)
C8—Fe1—C3—C4171.8 (7)C15A—Fe2—C12B—C11B44.4 (18)
C1—Fe1—C3—C482.5 (6)C14A—Fe2—C12B—C11B88.5 (18)
C6—Fe1—C3—C4114.8 (5)C13B—Fe2—C12B—C11B121 (2)
C7—Fe1—C3—C4156.7 (5)C16—Fe2—C12B—C11B50.7 (18)
C4—Fe1—C3—C2120.5 (7)C11A—Fe2—C12B—C11B2 (3)
C5—Fe1—C3—C281.9 (6)C19—Fe2—C12B—C11B174.6 (12)
C9—Fe1—C3—C2160.3 (9)C17—Fe2—C12B—C11B91.4 (14)
C10—Fe1—C3—C2167.2 (5)C14B—Fe2—C12B—C11B82.8 (14)
C8—Fe1—C3—C251.3 (10)C12A—Fe2—C12B—C11B167 (3)
C1—Fe1—C3—C238.1 (5)C11B—C12B—C13B—C14B1 (5)
C6—Fe1—C3—C2124.7 (5)Fe2—C12B—C13B—C14B62 (4)
C7—Fe1—C3—C282.8 (6)C11B—C12B—C13B—Fe261 (2)
C2—C3—C4—C52.5 (10)C15A—Fe2—C13B—C12B75.7 (19)
Fe1—C3—C4—C560.3 (6)C14A—Fe2—C13B—C12B128 (3)
C2—C3—C4—Fe157.8 (6)C20—Fe2—C13B—C12B169.2 (14)
C2—Fe1—C4—C338.5 (5)C11A—Fe2—C13B—C12B20.5 (14)
C5—Fe1—C4—C3118.9 (7)C19—Fe2—C13B—C12B145.2 (15)
C9—Fe1—C4—C3165.2 (5)C11B—Fe2—C13B—C12B37.5 (15)
C10—Fe1—C4—C3124.4 (5)C17—Fe2—C13B—C12B53 (2)
C8—Fe1—C4—C3168.6 (10)C14B—Fe2—C13B—C12B118 (3)
C1—Fe1—C4—C381.2 (6)C12A—Fe2—C13B—C12B34.5 (15)
C6—Fe1—C4—C382.1 (6)C15A—Fe2—C13B—C14B43 (2)
C7—Fe1—C4—C351.4 (10)C14A—Fe2—C13B—C14B9 (3)
C2—Fe1—C4—C580.4 (6)C12B—Fe2—C13B—C14B118 (3)
C3—Fe1—C4—C5118.9 (7)C20—Fe2—C13B—C14B51 (2)
C9—Fe1—C4—C576.0 (6)C11A—Fe2—C13B—C14B98 (2)
C10—Fe1—C4—C5116.7 (6)C19—Fe2—C13B—C14B97 (2)
C8—Fe1—C4—C549.8 (13)C11B—Fe2—C13B—C14B81 (2)
C1—Fe1—C4—C537.7 (6)C17—Fe2—C13B—C14B171 (2)
C6—Fe1—C4—C5159.0 (5)C12A—Fe2—C13B—C14B153 (3)
C7—Fe1—C4—C5170.3 (7)C12B—C13B—C14B—C15B1 (7)
C2—C1—C5—C41.4 (10)Fe2—C13B—C14B—C15B61 (5)
Fe1—C1—C5—C459.0 (6)C12B—C13B—C14B—Fe260 (2)
C2—C1—C5—Fe157.6 (7)C15A—Fe2—C14B—C15B20.1 (19)
C3—C4—C5—C10.7 (10)C14A—Fe2—C14B—C15B158 (23)
Fe1—C4—C5—C160.1 (6)C12B—Fe2—C14B—C15B84 (2)
C3—C4—C5—Fe160.9 (6)C13B—Fe2—C14B—C15B121 (3)
C4—Fe1—C5—C1118.6 (8)C20—Fe2—C14B—C15B88 (2)
C2—Fe1—C5—C135.8 (6)C16—Fe2—C14B—C15B46 (3)
C3—Fe1—C5—C181.9 (6)C11A—Fe2—C14B—C15B63 (2)
C9—Fe1—C5—C1117.8 (5)C19—Fe2—C14B—C15B133 (2)
C10—Fe1—C5—C1161.2 (5)C11B—Fe2—C14B—C15B39 (2)
C8—Fe1—C5—C177.1 (6)C12A—Fe2—C14B—C15B108 (3)
C6—Fe1—C5—C1165.3 (7)C15A—Fe2—C14B—C13B101 (3)
C7—Fe1—C5—C146.7 (15)C14A—Fe2—C14B—C13B81 (21)
C2—Fe1—C5—C482.8 (6)C12B—Fe2—C14B—C13B37.3 (18)
C3—Fe1—C5—C436.7 (5)C20—Fe2—C14B—C13B150.4 (16)
C9—Fe1—C5—C4123.6 (6)C16—Fe2—C14B—C13B167.7 (13)
C10—Fe1—C5—C480.2 (6)C11A—Fe2—C14B—C13B58.2 (19)
C8—Fe1—C5—C4164.3 (5)C19—Fe2—C14B—C13B105.9 (19)
C1—Fe1—C5—C4118.6 (8)C11B—Fe2—C14B—C13B82 (2)
C6—Fe1—C5—C446.7 (11)C12A—Fe2—C14B—C13B13.6 (16)
C7—Fe1—C5—C4165.3 (11)C13B—C14B—C15B—C11B2 (7)
C4—Fe1—C6—C7160.3 (5)Fe2—C14B—C15B—C11B56 (3)
C2—Fe1—C6—C776.0 (6)C13B—C14B—C15B—Fe258 (4)
C3—Fe1—C6—C7119.4 (5)C12B—C11B—C15B—C14B2 (5)
C5—Fe1—C6—C7166.5 (8)Fe2—C11B—C15B—C14B58 (4)
C9—Fe1—C6—C780.5 (5)C12B—C11B—C15B—Fe259.4 (18)
C10—Fe1—C6—C7119.4 (6)C15A—Fe2—C15B—C14B65 (6)
C8—Fe1—C6—C736.6 (4)C14A—Fe2—C15B—C14B3 (4)
C1—Fe1—C6—C748.1 (13)C12B—Fe2—C15B—C14B79 (3)
C4—Fe1—C6—C1080.3 (5)C13B—Fe2—C15B—C14B37 (2)
C2—Fe1—C6—C10164.6 (5)C20—Fe2—C15B—C14B106 (2)
C3—Fe1—C6—C10121.2 (5)C16—Fe2—C15B—C14B149 (2)
C5—Fe1—C6—C1047.1 (10)C11A—Fe2—C15B—C14B95 (3)
C9—Fe1—C6—C1038.9 (4)C19—Fe2—C15B—C14B73 (3)
C8—Fe1—C6—C1082.8 (4)C11B—Fe2—C15B—C14B119 (3)
C1—Fe1—C6—C10167.5 (10)C17—Fe2—C15B—C14B178 (2)
C7—Fe1—C6—C10119.4 (6)C12A—Fe2—C15B—C14B62 (3)
C10—C6—C7—C80.2 (8)C15A—Fe2—C15B—C11B54 (6)
Fe1—C6—C7—C858.8 (5)C14A—Fe2—C15B—C11B123 (3)
C10—C6—C7—Fe158.6 (5)C12B—Fe2—C15B—C11B40.3 (14)
C4—Fe1—C7—C8163.3 (7)C13B—Fe2—C15B—C11B82.7 (16)
C2—Fe1—C7—C8116.1 (5)C20—Fe2—C15B—C11B135.1 (14)
C3—Fe1—C7—C8161.1 (5)C16—Fe2—C15B—C11B91.5 (15)
C5—Fe1—C7—C839.6 (15)C11A—Fe2—C15B—C11B24.6 (12)
C9—Fe1—C7—C837.2 (4)C19—Fe2—C15B—C11B167.4 (13)
C10—Fe1—C7—C881.8 (5)C17—Fe2—C15B—C11B59 (2)
C1—Fe1—C7—C875.9 (6)C14B—Fe2—C15B—C11B119 (3)
C6—Fe1—C7—C8119.8 (6)C12A—Fe2—C15B—C11B57.9 (16)
C4—Fe1—C7—C643.5 (10)C15A—Fe2—C16—C17136.6 (9)
C2—Fe1—C7—C6124.1 (5)C14A—Fe2—C16—C17178.8 (18)
C3—Fe1—C7—C679.0 (6)C12B—Fe2—C16—C1769.6 (13)
C5—Fe1—C7—C6159.5 (12)C20—Fe2—C16—C17119.1 (9)
C9—Fe1—C7—C682.6 (5)C11A—Fe2—C16—C1786.2 (9)
C10—Fe1—C7—C638.0 (4)C19—Fe2—C16—C1781.1 (6)
C8—Fe1—C7—C6119.8 (6)C11B—Fe2—C16—C17101.2 (10)
C1—Fe1—C7—C6164.3 (5)C14B—Fe2—C16—C17173 (2)
C6—C7—C8—C90.2 (8)C12A—Fe2—C16—C1743.6 (15)
Fe1—C7—C8—C959.0 (5)C15A—Fe2—C16—C20104.3 (9)
C6—C7—C8—Fe158.8 (5)C14A—Fe2—C16—C2059.7 (19)
C4—Fe1—C8—C7154.2 (10)C12B—Fe2—C16—C20171.3 (12)
C2—Fe1—C8—C782.1 (5)C11A—Fe2—C16—C20154.7 (8)
C3—Fe1—C8—C744.2 (10)C19—Fe2—C16—C2038.0 (5)
C5—Fe1—C8—C7166.8 (5)C11B—Fe2—C16—C20139.7 (9)
C9—Fe1—C8—C7120.5 (6)C17—Fe2—C16—C20119.1 (9)
C10—Fe1—C8—C782.1 (5)C14B—Fe2—C16—C2068 (2)
C1—Fe1—C8—C7124.6 (5)C12A—Fe2—C16—C20162.7 (13)
C6—Fe1—C8—C737.6 (5)C20—C16—C17—C180.4 (11)
C4—Fe1—C8—C933.7 (13)Fe2—C16—C17—C1859.2 (7)
C2—Fe1—C8—C9157.4 (5)C20—C16—C17—Fe258.9 (6)
C3—Fe1—C8—C9164.7 (8)C15A—Fe2—C17—C1671.1 (13)
C5—Fe1—C8—C972.7 (6)C12B—Fe2—C17—C16133.7 (11)
C10—Fe1—C8—C938.4 (5)C13B—Fe2—C17—C16166.6 (13)
C1—Fe1—C8—C9114.9 (5)C20—Fe2—C17—C1638.6 (6)
C6—Fe1—C8—C982.9 (5)C11A—Fe2—C17—C16113.3 (9)
C7—Fe1—C8—C9120.5 (6)C19—Fe2—C17—C1682.3 (6)
C7—C8—C9—C100.5 (8)C11B—Fe2—C17—C1690.0 (11)
Fe1—C8—C9—C1059.5 (5)C12A—Fe2—C17—C16157.1 (9)
C7—C8—C9—Fe160.0 (5)C15A—Fe2—C17—C18168.2 (12)
C4—Fe1—C9—C8168.9 (5)C12B—Fe2—C17—C18105.7 (11)
C2—Fe1—C9—C850.7 (10)C13B—Fe2—C17—C1872.8 (14)
C3—Fe1—C9—C8161.6 (10)C20—Fe2—C17—C1882.1 (5)
C5—Fe1—C9—C8126.8 (5)C16—Fe2—C17—C18120.6 (8)
C10—Fe1—C9—C8118.7 (7)C11A—Fe2—C17—C18126.1 (9)
C1—Fe1—C9—C884.7 (5)C19—Fe2—C17—C1838.4 (5)
C6—Fe1—C9—C879.9 (5)C11B—Fe2—C17—C18149.4 (10)
C7—Fe1—C9—C836.2 (5)C12A—Fe2—C17—C1882.3 (9)
C4—Fe1—C9—C1072.4 (6)C16—C17—C18—C190.1 (11)
C2—Fe1—C9—C10169.5 (7)Fe2—C17—C18—C1958.5 (6)
C3—Fe1—C9—C1042.8 (13)C16—C17—C18—Fe258.4 (7)
C5—Fe1—C9—C10114.5 (5)C14A—Fe2—C18—C17178.3 (19)
C8—Fe1—C9—C10118.7 (7)C12B—Fe2—C18—C1793.1 (10)
C1—Fe1—C9—C10156.5 (4)C13B—Fe2—C18—C17137.4 (9)
C6—Fe1—C9—C1038.8 (5)C20—Fe2—C18—C1781.7 (5)
C7—Fe1—C9—C1082.5 (5)C16—Fe2—C18—C1736.8 (5)
C8—C9—C10—C60.6 (8)C11A—Fe2—C18—C1775.5 (11)
Fe1—C9—C10—C660.4 (5)C19—Fe2—C18—C17118.8 (7)
C8—C9—C10—C21179.0 (6)C11B—Fe2—C18—C1748.0 (15)
Fe1—C9—C10—C21121.2 (7)C14B—Fe2—C18—C17179 (2)
C8—C9—C10—Fe159.8 (5)C12A—Fe2—C18—C17111.8 (9)
C7—C6—C10—C90.4 (8)C14A—Fe2—C18—C1959 (2)
Fe1—C6—C10—C959.9 (5)C12B—Fe2—C18—C19148.1 (10)
C7—C6—C10—C21178.7 (7)C13B—Fe2—C18—C19103.8 (9)
Fe1—C6—C10—C21121.9 (7)C20—Fe2—C18—C1937.1 (5)
C7—C6—C10—Fe159.4 (5)C16—Fe2—C18—C1982.1 (6)
C4—Fe1—C10—C9125.9 (5)C11A—Fe2—C18—C19165.7 (11)
C2—Fe1—C10—C9164.6 (11)C11B—Fe2—C18—C19166.8 (14)
C3—Fe1—C10—C9164.5 (5)C17—Fe2—C18—C19118.8 (7)
C5—Fe1—C10—C983.6 (5)C14B—Fe2—C18—C1962 (2)
C8—Fe1—C10—C937.8 (5)C12A—Fe2—C18—C19129.3 (9)
C1—Fe1—C10—C953.9 (8)C17—C18—C19—C200.5 (10)
C6—Fe1—C10—C9117.6 (6)Fe2—C18—C19—C2058.4 (6)
C7—Fe1—C10—C980.2 (5)C17—C18—C19—Fe258.9 (6)
C4—Fe1—C10—C6116.5 (5)C15A—Fe2—C19—C2066.8 (17)
C2—Fe1—C10—C647.1 (13)C14A—Fe2—C19—C2096.8 (10)
C3—Fe1—C10—C677.9 (6)C12B—Fe2—C19—C20179.4 (13)
C5—Fe1—C10—C6158.9 (5)C13B—Fe2—C19—C20139.5 (10)
C9—Fe1—C10—C6117.6 (6)C16—Fe2—C19—C2039.1 (5)
C8—Fe1—C10—C679.8 (5)C11A—Fe2—C19—C20170 (3)
C1—Fe1—C10—C6171.5 (7)C17—Fe2—C19—C2082.5 (5)
C7—Fe1—C10—C637.4 (4)C14B—Fe2—C19—C2094.0 (12)
C4—Fe1—C10—C219.7 (8)C12A—Fe2—C19—C20172.3 (9)
C2—Fe1—C10—C2179.1 (14)C15A—Fe2—C19—C18173.3 (16)
C3—Fe1—C10—C2148.2 (9)C14A—Fe2—C19—C18143.3 (11)
C5—Fe1—C10—C2132.7 (8)C12B—Fe2—C19—C1859.5 (15)
C9—Fe1—C10—C21116.3 (9)C13B—Fe2—C19—C18100.5 (10)
C8—Fe1—C10—C21154.0 (8)C20—Fe2—C19—C18120.0 (8)
C1—Fe1—C10—C2162.4 (10)C16—Fe2—C19—C1880.9 (6)
C6—Fe1—C10—C21126.2 (8)C11A—Fe2—C19—C1850 (3)
C7—Fe1—C10—C21163.5 (8)C17—Fe2—C19—C1837.5 (5)
C15A—Fe2—C11A—C12A114.6 (19)C14B—Fe2—C19—C18146.0 (12)
C14A—Fe2—C11A—C12A76.3 (13)C12A—Fe2—C19—C1867.8 (10)
C12B—Fe2—C11A—C12A6 (3)C18—C19—C20—C29176.8 (9)
C13B—Fe2—C11A—C12A36.2 (17)Fe2—C19—C20—C29117.4 (10)
C20—Fe2—C11A—C12A172.3 (12)C18—C19—C20—C160.8 (10)
C16—Fe2—C11A—C12A147.7 (12)Fe2—C19—C20—C1660.1 (6)
C19—Fe2—C11A—C12A22 (4)C18—C19—C20—Fe259.3 (6)
C11B—Fe2—C11A—C12A171 (3)C17—C16—C20—C190.7 (11)
C17—Fe2—C11A—C12A104.2 (13)Fe2—C16—C20—C1960.8 (6)
C14B—Fe2—C11A—C12A80.5 (18)C17—C16—C20—C29177.1 (8)
C14A—Fe2—C11A—C15A38.3 (12)Fe2—C16—C20—C29117.0 (8)
C12B—Fe2—C11A—C15A121 (4)C17—C16—C20—Fe260.1 (7)
C13B—Fe2—C11A—C15A78.4 (18)C15A—Fe2—C20—C19143.4 (10)
C20—Fe2—C11A—C15A58 (2)C14A—Fe2—C20—C1999.1 (10)
C16—Fe2—C11A—C15A97.7 (13)C13B—Fe2—C20—C1972.5 (16)
C19—Fe2—C11A—C15A137 (3)C16—Fe2—C20—C19118.1 (7)
C11B—Fe2—C11A—C15A56 (3)C11A—Fe2—C20—C19174.4 (15)
C17—Fe2—C11A—C15A141.2 (13)C11B—Fe2—C20—C19175.4 (10)
C14B—Fe2—C11A—C15A34.1 (19)C17—Fe2—C20—C1980.8 (6)
C12A—Fe2—C11A—C15A114.6 (19)C14B—Fe2—C20—C19105.1 (11)
C15A—C11A—C12A—C13A1 (3)C12A—Fe2—C20—C1925 (3)
Fe2—C11A—C12A—C13A58.2 (17)C15A—Fe2—C20—C2916.5 (12)
C15A—C11A—C12A—Fe256.7 (18)C14A—Fe2—C20—C2927.8 (11)
C15A—Fe2—C12A—C13A81.4 (13)C13B—Fe2—C20—C2954.4 (17)
C14A—Fe2—C12A—C13A37.0 (14)C16—Fe2—C20—C29115.0 (9)
C12B—Fe2—C12A—C13A130 (3)C11A—Fe2—C20—C2958.6 (17)
C13B—Fe2—C12A—C13A25 (2)C19—Fe2—C20—C29126.9 (9)
C20—Fe2—C12A—C13A43 (3)C11B—Fe2—C20—C2957.7 (12)
C16—Fe2—C12A—C13A171.9 (14)C17—Fe2—C20—C29152.3 (8)
C11A—Fe2—C12A—C13A124.1 (18)C14B—Fe2—C20—C2921.8 (12)
C19—Fe2—C12A—C13A62.6 (14)C12A—Fe2—C20—C29102 (3)
C11B—Fe2—C12A—C13A120.1 (17)C15A—Fe2—C20—C1698.5 (10)
C17—Fe2—C12A—C13A142.6 (12)C14A—Fe2—C20—C16142.8 (10)
C14B—Fe2—C12A—C13A43.6 (19)C13B—Fe2—C20—C16169.4 (15)
C15A—Fe2—C12A—C11A42.7 (12)C11A—Fe2—C20—C1656.4 (16)
C14A—Fe2—C12A—C11A87.1 (15)C19—Fe2—C20—C16118.1 (7)
C12B—Fe2—C12A—C11A6 (2)C11B—Fe2—C20—C1657.3 (11)
C13B—Fe2—C12A—C11A99 (3)C17—Fe2—C20—C1637.3 (6)
C20—Fe2—C12A—C11A166.7 (19)C14B—Fe2—C20—C16136.8 (11)
C16—Fe2—C12A—C11A64.0 (19)C12A—Fe2—C20—C16143 (2)
C19—Fe2—C12A—C11A173.3 (11)N2—N1—C21—C103.1 (11)
C11B—Fe2—C12A—C11A4.0 (13)Zn1—N1—C21—C10161.6 (6)
C17—Fe2—C12A—C11A93.3 (13)C9—C10—C21—N1176.8 (8)
C14B—Fe2—C12A—C11A80.5 (19)C6—C10—C21—N15.2 (13)
C11A—C12A—C13A—C14A1 (4)Fe1—C10—C21—N189.2 (10)
Fe2—C12A—C13A—C14A56 (3)N1—N2—C22—N3177.5 (6)
C11A—C12A—C13A—Fe256.8 (16)N1—N2—C22—S14.1 (9)
C15A—Fe2—C13A—C12A83.2 (14)C23—N3—C22—N211.5 (11)
C14A—Fe2—C13A—C12A121 (3)C23—N3—C22—S1169.8 (6)
C12B—Fe2—C13A—C12A20.5 (11)Zn1—S1—C22—N24.8 (7)
C13B—Fe2—C13A—C12A43 (4)Zn1—S1—C22—N3176.7 (5)
C20—Fe2—C13A—C12A166.9 (10)C22—N3—C23—C24161.8 (8)
C11A—Fe2—C13A—C12A35.5 (12)C22—N3—C23—C2823.6 (11)
C19—Fe2—C13A—C12A132.2 (12)C28—C23—C24—C250.1 (13)
C11B—Fe2—C13A—C12A50.5 (14)N3—C23—C24—C25174.7 (7)
C17—Fe2—C13A—C12A60.5 (19)C23—C24—C25—C261.2 (13)
C14B—Fe2—C13A—C12A113 (3)C24—C25—C26—C271.8 (12)
C15A—Fe2—C13A—C14A38 (2)C25—C26—C27—C281.2 (13)
C12B—Fe2—C13A—C14A100 (2)C26—C27—C28—C230.1 (12)
C13B—Fe2—C13A—C14A78 (4)C24—C23—C28—C270.7 (11)
C20—Fe2—C13A—C14A72 (2)N3—C23—C28—C27173.9 (7)
C11A—Fe2—C13A—C14A85 (2)N5—N4—C29—C200.5 (13)
C19—Fe2—C13A—C14A107 (2)Zn1—N4—C29—C20174.7 (7)
C11B—Fe2—C13A—C14A70 (2)C19—C20—C29—N413.2 (17)
C17—Fe2—C13A—C14A179 (2)C16—C20—C29—N4169.6 (9)
C14B—Fe2—C13A—C14A8 (4)Fe2—C20—C29—N4105.6 (10)
C12A—Fe2—C13A—C14A121 (3)N4—N5—C30—N6178.1 (6)
C12A—C13A—C14A—C15A0 (5)N4—N5—C30—S24.2 (10)
Fe2—C13A—C14A—C15A58 (4)C31—N6—C30—N53.3 (12)
C12A—C13A—C14A—Fe258 (2)C31—N6—C30—S2178.7 (6)
C12B—Fe2—C14A—C15A61.4 (19)Zn1—S2—C30—N512.0 (7)
C13B—Fe2—C14A—C15A94 (3)Zn1—S2—C30—N6170.2 (5)
C20—Fe2—C14A—C15A110.9 (17)C30—N6—C31—C36148.8 (8)
C16—Fe2—C14A—C15A73 (3)C30—N6—C31—C3232.7 (12)
C11A—Fe2—C14A—C15A41.1 (17)C36—C31—C32—C333.2 (12)
C19—Fe2—C14A—C15A154.3 (15)N6—C31—C32—C33178.4 (8)
C11B—Fe2—C14A—C15A17.9 (17)C31—C32—C33—C342.8 (12)
C14B—Fe2—C14A—C15A2 (20)C32—C33—C34—C351.4 (14)
C12A—Fe2—C14A—C15A84.6 (19)C33—C34—C35—C360.4 (14)
C15A—Fe2—C14A—C13A120 (3)C34—C35—C36—C310.8 (14)
C12B—Fe2—C14A—C13A58.5 (19)C32—C31—C36—C352.1 (14)
C13B—Fe2—C14A—C13A26.3 (14)N6—C31—C36—C35179.3 (7)
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O1W—H2W1···S1i0.852.613.238 (10)132
N3—H3B···O1Wii0.862.142.981 (10)165
N6—H6B···O1W0.862.122.927 (11)155
C18—H18A···N2iii0.982.603.455 (10)146
O1W—H1W1···Cg1iv0.852.633.164 (9)123
Symmetry codes: (i) x, y+1, z; (ii) x, y1, z; (iii) x+1, y+1/2, z+1; (iv) x+1, y+1/2, z.

Experimental details

Crystal data
Chemical formula[Fe2Zn(C5H5)2(C13H11N3S)2]·H2O
Mr807.88
Crystal system, space groupMonoclinic, P21
Temperature (K)100
a, b, c (Å)10.4500 (5), 10.4892 (5), 15.9377 (7)
β (°) 104.277 (2)
V3)1693.01 (14)
Z2
Radiation typeMo Kα
µ (mm1)1.71
Crystal size (mm)0.65 × 0.17 × 0.09
Data collection
DiffractometerBruker SMART APEXII CCD area-detector
diffractometer
Absorption correctionMulti-scan
(SADABS; Bruker, 2005)
Tmin, Tmax0.402, 0.858
No. of measured, independent and
observed [I > 2σ(I)] reflections
17262, 7565, 5980
Rint0.050
(sin θ/λ)max1)0.650
Refinement
R[F2 > 2σ(F2)], wR(F2), S 0.069, 0.174, 1.09
No. of reflections7565
No. of parameters473
No. of restraints163
H-atom treatmentH-atom parameters constrained
Δρmax, Δρmin (e Å3)2.43, 0.71
Absolute structureFlack (1983), 3458 Friedel pairs
Absolute structure parameter0.50 (2)

Computer programs: APEX2 (Bruker, 2005), SAINT (Bruker, 2005), SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009).

Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O1W—H2W1···S1i0.852.613.238 (10)132
N3—H3B···O1Wii0.862.142.981 (10)165
N6—H6B···O1W0.862.122.927 (11)155
C18—H18A···N2iii0.982.603.455 (10)146
O1W—H1W1···Cg1iv0.852.633.164 (9)123
Symmetry codes: (i) x, y+1, z; (ii) x, y1, z; (iii) x+1, y+1/2, z+1; (iv) x+1, y+1/2, z.
 

Footnotes

Thomson Reuters ResearcherID: A-5523-2009.

§Thomson Reuters ResearcherID: A-3561-2009.

Acknowledgements

HKF thank Universiti Sains Malaysia (USM) for the Research University Golden Goose Grant (No. 1001/PFIZIK/811012). CSY thanks USM for the award of a USM Fellowship.

References

First citationBruker (2005). APEX2, SAINT and SADABS. Bruker AXS Inc., Madison, Wisconsin, USA.  Google Scholar
First citationCasas, J. S., Castaño, M. V., Cifuentes, M. C., Garcia-Monteagudo, J. C., Sánchez, A., Sordo, J. & Abram, U. (2004). J. Inorg. Biochem. 98, 1009–1016.  Web of Science CrossRef PubMed CAS Google Scholar
First citationCosier, J. & Glazer, A. M. (1986). J. Appl. Cryst. 19, 105–107.  CrossRef CAS Web of Science IUCr Journals Google Scholar
First citationFlack, H. D. (1983). Acta Cryst. A39, 876–881.  CrossRef CAS Web of Science IUCr Journals Google Scholar
First citationSheldrick, G. M. (2008). Acta Cryst. A64, 112–122.  Web of Science CrossRef CAS IUCr Journals Google Scholar
First citationSpek, A. L. (2009). Acta Cryst. D65, 148–155.  Web of Science CrossRef CAS IUCr Journals Google Scholar
First citationVikneswaran, M. R., Teoh, S. G., Quah, C. K. & Fun, H.-K. (2009a). Acta Cryst. E65, m1027.  Web of Science CSD CrossRef IUCr Journals Google Scholar
First citationVikneswaran, M. R., Teoh, S. G., Razak, I. A. & Fun, H.-K. (2009b). Acta Cryst. E65, m373–m374.  Web of Science CSD CrossRef IUCr Journals Google Scholar

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Volume 65| Part 12| December 2009| Pages m1524-m1525
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