Literature DB >> 24526943

1-(Bromo-mercurio)ferrocene.

Jens M Breunig1, Hans-Wolfram Lerner1, Jan W Bats2.   

Abstract

The asymmetric unit of the title compound, [Fe(C5H5)(C5H4BrHg)], contains two independent mol-ecules, A and B, in which the Hg-C bond lengths are 2.045 (6) and 2.046 (6) Å, the Hg-Br bond lengths are 2.4511 (9) and 2.4562 (7) Å, and the C-Hg-Br angles are 176.42 (17) and 177.32 (17)°. The two cyclo-penta-dienyl rings of mol-ecule A are eclipsed, while those of mol-ecule B are almost staggered. The HgBr groups are connected by inter-molecular Hg⋯Br contacts of 3.3142 (9)-3.4895 (11) Å, forming layers parallel to (001). These layers contain both four-membered (HgBr)2 and eight-membered (HgBr)4 rings. Ferrocene-ferrocene C-H⋯π contacts connect the mol-ecular layers along the c-axis direction.

Entities:  

Year:  2013        PMID： 24526943      PMCID： PMC3914051          DOI： 10.1107/S1600536813032923

Source DB:  PubMed          Journal:  Acta Crystallogr Sect E Struct Rep Online        ISSN： 1600-5368


Related literature

For synthetic background, see: Fish & Rosenblum (1965 ▶); Guillaneux & Kagan (1995 ▶). For chemical background, see: Lerner (2005 ▶). For related structures, see: Meyer-Wegner et al. (2012 ▶); Hayashi et al. (2011 ▶); Franz et al. (2011 ▶); Wiberg et al. (1997 ▶, 2001 ▶); Margraf et al. (2004 ▶); Sünkel & Kiessling (2001 ▶); Romanov et al. (2007 ▶); Singh et al. (2005 ▶). For van der Waals radii, see: Bondi (1964 ▶).

Experimental

Crystal data

[FeHgBr(C5H5)(C5H4)] M = 465.52 Triclinic, a = 7.6484 (14) Å b = 9.5715 (17) Å c = 14.394 (3) Å α = 75.120 (12)° β = 87.548 (12)° γ = 83.298 (12)° V = 1011.3 (3) Å3 Z = 4 Mo Kα radiation μ = 20.49 mm−1 T = 166 K 0.65 × 0.28 × 0.05 mm

Data collection

Siemens SMART 1K CCD diffractometer Absorption correction: numerical (SHELXTL; Sheldrick, 2008 ▶) T min = 0.010, T max = 0.361 16880 measured reflections 5759 independent reflections 4942 reflections with I > 2σ(I) R int = 0.081

Refinement

R[F 2 > 2σ(F 2)] = 0.035 wR(F 2) = 0.091 S = 1.10 5759 reflections 236 parameters H-atom parameters constrained Δρmax = 2.78 e Å−3 Δρmin = −1.93 e Å−3 Data collection: SMART (Siemens, 1995 ▶); cell refinement: SMART; data reduction: SAINT (Siemens, 1995 ▶); 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: SHELXL97. Crystal structure: contains datablock(s) default, I. DOI: 10.1107/S1600536813032923/nc2322sup1.cif Structure factors: contains datablock(s) I. DOI: 10.1107/S1600536813032923/nc2322Isup2.hkl Additional supporting information: crystallographic information; 3D view; checkCIF report
[FeHgBr(C5H5)(C5H4)]Z = 4
Mr = 465.52F(000) = 840
Triclinic, P1Dx = 3.057 Mg m−3
Hall symbol: -P 1Mo Kα radiation, λ = 0.71073 Å
a = 7.6484 (14) ÅCell parameters from 153 reflections
b = 9.5715 (17) Åθ = 3–23°
c = 14.394 (3) ŵ = 20.49 mm−1
α = 75.120 (12)°T = 166 K
β = 87.548 (12)°Blade, brown
γ = 83.298 (12)°0.65 × 0.28 × 0.05 mm
V = 1011.3 (3) Å3
Siemens SMART 1K CCD diffractometer5759 independent reflections
Radiation source: normal-focus sealed tube4942 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.081
ω scansθmax = 30.0°, θmin = 2.2°
Absorption correction: numerical (SHELXTL; Sheldrick, 2008)h = −10→10
Tmin = 0.010, Tmax = 0.361k = −13→13
16880 measured reflectionsl = −20→20
Refinement on F2Secondary atom site location: difference Fourier map
Least-squares matrix: fullHydrogen site location: inferred from neighbouring sites
R[F2 > 2σ(F2)] = 0.035H-atom parameters constrained
wR(F2) = 0.091w = 1/[σ2(Fo2) + (0.037P)2 + 4P] where P = (Fo2 + 2Fc2)/3
S = 1.10(Δ/σ)max = 0.001
5759 reflectionsΔρmax = 2.78 e Å−3
236 parametersΔρmin = −1.93 e Å−3
0 restraintsExtinction correction: SHELXL97 (Sheldrick, 2008), Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4
Primary atom site location: structure-invariant direct methodsExtinction coefficient: 0.0014 (2)
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.
xyzUiso*/Ueq
Hg10.24751 (3)0.03490 (2)0.406074 (17)0.02741 (8)
Hg20.28108 (3)0.38606 (2)0.552272 (16)0.02422 (8)
Br10.18713 (12)0.04795 (8)0.57243 (5)0.04088 (18)
Br20.55928 (8)0.29653 (7)0.48471 (5)0.03010 (14)
Fe10.45120 (10)0.13645 (8)0.16271 (6)0.01728 (15)
Fe20.01347 (10)0.41228 (8)0.76191 (6)0.01701 (15)
C10.2858 (7)0.0275 (6)0.2658 (4)0.0228 (11)
C20.1899 (7)0.1127 (7)0.1840 (5)0.0250 (12)
H2A0.09790.18830.18450.030*
C30.2543 (8)0.0659 (7)0.1011 (5)0.0275 (12)
H3A0.21300.10460.03740.033*
C40.3919 (8)−0.0492 (7)0.1313 (5)0.0268 (12)
H4A0.4585−0.10100.09120.032*
C50.4121 (8)−0.0729 (6)0.2332 (5)0.0237 (11)
H5A0.4948−0.14300.27220.028*
C60.5781 (8)0.2740 (8)0.2176 (5)0.0305 (13)
H6A0.56350.28690.28080.037*
C70.4793 (8)0.3539 (6)0.1362 (5)0.0289 (13)
H7A0.38810.43050.13540.035*
C80.5405 (8)0.2994 (7)0.0558 (5)0.0277 (12)
H8A0.49690.3323−0.00780.033*
C90.6786 (8)0.1869 (7)0.0887 (5)0.0269 (12)
H9A0.74430.13130.05050.032*
C100.7021 (7)0.1715 (7)0.1882 (5)0.0283 (13)
H10A0.78620.10420.22810.034*
C110.0541 (7)0.4524 (7)0.6167 (4)0.0223 (11)
C12−0.0904 (8)0.3691 (7)0.6451 (5)0.0267 (12)
H12A−0.09920.27570.63530.032*
C13−0.2200 (8)0.4497 (7)0.6908 (5)0.0282 (13)
H13A−0.32960.41950.71710.034*
C14−0.1548 (8)0.5847 (7)0.6898 (5)0.0290 (13)
H14A−0.21380.66010.71520.035*
C150.0141 (8)0.5857 (6)0.6441 (4)0.0242 (11)
H15A0.08740.66200.63370.029*
C160.1635 (10)0.2313 (8)0.8352 (5)0.0332 (14)
H16A0.20810.15150.81010.040*
C17−0.0008 (10)0.2464 (8)0.8831 (5)0.0357 (16)
H17A−0.08500.17810.89620.043*
C18−0.0171 (9)0.3811 (9)0.9082 (5)0.0339 (14)
H18A−0.11490.41960.94030.041*
C190.1387 (9)0.4490 (8)0.8768 (5)0.0312 (13)
H19A0.16410.53990.88480.037*
C200.2490 (8)0.3556 (8)0.8313 (5)0.0315 (14)
H20A0.36140.37380.80310.038*
U11U22U33U12U13U23
Hg10.03585 (13)0.02139 (12)0.02352 (12)−0.00544 (9)0.00906 (9)−0.00357 (9)
Hg20.02487 (12)0.02667 (12)0.01967 (12)0.00328 (8)0.00183 (8)−0.00630 (9)
Br10.0666 (5)0.0293 (3)0.0270 (3)−0.0080 (3)0.0131 (3)−0.0086 (3)
Br20.0271 (3)0.0312 (3)0.0310 (3)0.0051 (2)0.0038 (2)−0.0104 (3)
Fe10.0159 (3)0.0169 (3)0.0182 (4)−0.0034 (3)0.0003 (3)−0.0023 (3)
Fe20.0165 (3)0.0165 (3)0.0184 (4)−0.0027 (3)0.0009 (3)−0.0048 (3)
C10.024 (2)0.020 (2)0.023 (3)−0.010 (2)0.008 (2)−0.002 (2)
C20.017 (2)0.025 (3)0.033 (3)−0.007 (2)0.001 (2)−0.005 (3)
C30.027 (3)0.031 (3)0.024 (3)−0.013 (2)−0.005 (2)−0.002 (3)
C40.034 (3)0.022 (3)0.028 (3)−0.008 (2)0.000 (2)−0.011 (2)
C50.027 (3)0.019 (2)0.024 (3)−0.004 (2)0.002 (2)−0.002 (2)
C60.030 (3)0.037 (3)0.030 (3)−0.016 (3)0.003 (3)−0.015 (3)
C70.027 (3)0.016 (2)0.042 (4)−0.006 (2)0.002 (3)−0.003 (3)
C80.030 (3)0.025 (3)0.025 (3)−0.013 (2)0.003 (2)0.003 (2)
C90.024 (3)0.030 (3)0.028 (3)−0.007 (2)0.010 (2)−0.008 (3)
C100.016 (2)0.033 (3)0.033 (3)−0.008 (2)0.000 (2)−0.002 (3)
C110.023 (2)0.024 (3)0.019 (3)−0.001 (2)0.001 (2)−0.005 (2)
C120.026 (3)0.032 (3)0.026 (3)−0.003 (2)−0.007 (2)−0.012 (3)
C130.020 (2)0.032 (3)0.034 (3)−0.001 (2)−0.005 (2)−0.012 (3)
C140.025 (3)0.025 (3)0.033 (3)0.005 (2)0.006 (2)−0.005 (3)
C150.025 (3)0.020 (3)0.025 (3)0.002 (2)0.007 (2)−0.004 (2)
C160.042 (4)0.027 (3)0.027 (3)0.007 (3)−0.008 (3)−0.004 (3)
C170.042 (4)0.032 (3)0.028 (3)−0.018 (3)−0.009 (3)0.008 (3)
C180.028 (3)0.049 (4)0.025 (3)−0.008 (3)0.003 (3)−0.011 (3)
C190.035 (3)0.036 (3)0.028 (3)−0.011 (3)−0.006 (3)−0.013 (3)
C200.020 (3)0.041 (4)0.030 (3)−0.002 (2)−0.004 (2)−0.003 (3)
Hg1—C12.046 (6)C3—C41.426 (9)
Hg1—Br12.4511 (9)C3—H3A0.9500
Hg1—Br2i3.3558 (9)C4—C51.438 (9)
Hg1—Br1ii3.4895 (11)C4—H4A0.9500
Hg2—C112.045 (6)C5—H5A0.9500
Hg2—Br22.4562 (7)C6—C101.415 (10)
Hg2—Br2iii3.3142 (9)C6—C71.416 (10)
Hg2—Br13.3341 (10)C6—H6A0.9500
Br1—Hg1ii3.4895 (11)C7—C81.428 (10)
Br2—Hg2iii3.3142 (9)C7—H7A0.9500
Br2—Hg1i3.3558 (9)C8—C91.420 (9)
Fe1—C22.039 (5)C8—H8A0.9500
Fe1—C32.041 (6)C9—C101.419 (9)
Fe1—C92.042 (6)C9—H9A0.9500
Fe1—C42.045 (6)C10—H10A0.9500
Fe1—C82.048 (6)C11—C121.423 (8)
Fe1—C62.048 (6)C11—C151.426 (8)
Fe1—C102.050 (6)C12—C131.427 (9)
Fe1—C52.050 (6)C12—H12A0.9500
Fe1—C72.052 (6)C13—C141.435 (9)
Fe1—C12.059 (5)C13—H13A0.9500
Fe2—C162.032 (7)C14—C151.424 (8)
Fe2—C112.042 (6)C14—H14A0.9500
Fe2—C122.044 (6)C15—H15A0.9500
Fe2—C172.045 (7)C16—C201.411 (10)
Fe2—C132.045 (6)C16—C171.418 (11)
Fe2—C152.046 (6)C16—H16A0.9500
Fe2—C202.046 (6)C17—C181.416 (11)
Fe2—C142.048 (6)C17—H17A0.9500
Fe2—C182.056 (7)C18—C191.424 (9)
Fe2—C192.071 (6)C18—H18A0.9500
C1—C21.425 (9)C19—C201.420 (10)
C1—C51.432 (8)C19—H19A0.9500
C2—C31.427 (9)C20—H20A0.9500
C2—H2A0.9500
C1—Hg1—Br1177.32 (17)C1—C2—C3109.0 (5)
C1—Hg1—Br2i99.46 (17)C1—C2—Fe170.4 (3)
Br1—Hg1—Br2i82.33 (3)C3—C2—Fe169.6 (3)
C1—Hg1—Br1ii96.81 (16)C1—C2—H2A125.5
Br1—Hg1—Br1ii80.94 (3)C3—C2—H2A125.5
Br2i—Hg1—Br1ii97.82 (2)Fe1—C2—H2A126.1
C11—Hg2—Br2176.42 (17)C4—C3—C2107.7 (5)
C11—Hg2—Br2iii94.10 (17)C4—C3—Fe169.7 (3)
Br2—Hg2—Br2iii87.16 (2)C2—C3—Fe169.5 (3)
C11—Hg2—Br195.97 (17)C4—C3—H3A126.2
Br2—Hg2—Br182.77 (3)C2—C3—H3A126.2
Br2iii—Hg2—Br1169.922 (19)Fe1—C3—H3A126.2
Hg1—Br1—Hg298.97 (3)C3—C4—C5107.9 (6)
Hg1—Br1—Hg1ii99.06 (3)C3—C4—Fe169.4 (3)
Hg2—Br1—Hg1ii121.04 (3)C5—C4—Fe169.6 (3)
Hg2—Br2—Hg2iii92.84 (2)C3—C4—H4A126.0
Hg2—Br2—Hg1i118.45 (3)C5—C4—H4A126.0
Hg2iii—Br2—Hg1i128.28 (2)Fe1—C4—H4A126.5
C2—Fe1—C340.9 (3)C1—C5—C4108.1 (5)
C2—Fe1—C9157.9 (3)C1—C5—Fe169.9 (3)
C3—Fe1—C9121.0 (3)C4—C5—Fe169.3 (3)
C2—Fe1—C468.7 (3)C1—C5—H5A126.0
C3—Fe1—C440.8 (3)C4—C5—H5A126.0
C9—Fe1—C4105.8 (3)Fe1—C5—H5A126.4
C2—Fe1—C8122.1 (3)C10—C6—C7108.1 (6)
C3—Fe1—C8104.7 (3)C10—C6—Fe169.9 (4)
C9—Fe1—C840.6 (3)C7—C6—Fe170.0 (3)
C4—Fe1—C8119.7 (3)C10—C6—H6A125.9
C2—Fe1—C6123.9 (3)C7—C6—H6A125.9
C3—Fe1—C6158.2 (3)Fe1—C6—H6A125.8
C9—Fe1—C668.1 (3)C6—C7—C8108.3 (6)
C4—Fe1—C6160.7 (3)C6—C7—Fe169.6 (4)
C8—Fe1—C668.5 (3)C8—C7—Fe169.5 (3)
C2—Fe1—C10160.1 (3)C6—C7—H7A125.9
C3—Fe1—C10158.3 (3)C8—C7—H7A125.9
C9—Fe1—C1040.6 (3)Fe1—C7—H7A126.6
C4—Fe1—C10123.2 (3)C9—C8—C7107.2 (6)
C8—Fe1—C1068.4 (3)C9—C8—Fe169.4 (3)
C6—Fe1—C1040.4 (3)C7—C8—Fe169.8 (3)
C2—Fe1—C568.5 (2)C9—C8—H8A126.4
C3—Fe1—C568.9 (3)C7—C8—H8A126.4
C9—Fe1—C5122.2 (3)Fe1—C8—H8A125.9
C4—Fe1—C541.1 (3)C10—C9—C8108.5 (6)
C8—Fe1—C5156.8 (3)C10—C9—Fe170.0 (3)
C6—Fe1—C5125.4 (3)C8—C9—Fe169.9 (3)
C10—Fe1—C5108.8 (3)C10—C9—H9A125.7
C2—Fe1—C7108.0 (2)C8—C9—H9A125.7
C3—Fe1—C7121.1 (3)Fe1—C9—H9A125.9
C9—Fe1—C768.1 (3)C6—C10—C9107.9 (6)
C4—Fe1—C7156.2 (3)C6—C10—Fe169.7 (3)
C8—Fe1—C740.7 (3)C9—C10—Fe169.4 (3)
C6—Fe1—C740.4 (3)C6—C10—H10A126.0
C10—Fe1—C767.9 (3)C9—C10—H10A126.0
C5—Fe1—C7161.5 (3)Fe1—C10—H10A126.4
C2—Fe1—C140.7 (2)C12—C11—C15107.9 (5)
C3—Fe1—C169.0 (3)C12—C11—Fe269.7 (3)
C9—Fe1—C1159.2 (3)C15—C11—Fe269.7 (3)
C4—Fe1—C168.9 (3)C12—C11—Hg2125.1 (5)
C8—Fe1—C1159.6 (3)C15—C11—Hg2126.9 (4)
C6—Fe1—C1109.8 (3)Fe2—C11—Hg2124.6 (3)
C10—Fe1—C1124.4 (3)C11—C12—C13108.4 (6)
C5—Fe1—C140.8 (2)C11—C12—Fe269.6 (3)
C7—Fe1—C1124.8 (3)C13—C12—Fe269.6 (4)
C16—Fe2—C11112.4 (3)C11—C12—H12A125.8
C16—Fe2—C12108.9 (3)C13—C12—H12A125.8
C11—Fe2—C1240.8 (2)Fe2—C12—H12A126.6
C16—Fe2—C1740.7 (3)C12—C13—C14107.6 (6)
C11—Fe2—C17142.1 (3)C12—C13—Fe269.5 (3)
C12—Fe2—C17112.4 (3)C14—C13—Fe269.6 (4)
C16—Fe2—C13134.6 (3)C12—C13—H13A126.2
C11—Fe2—C1368.9 (3)C14—C13—H13A126.2
C12—Fe2—C1340.8 (3)Fe2—C13—H13A126.3
C17—Fe2—C13109.3 (3)C15—C14—C13107.9 (5)
C16—Fe2—C15142.9 (3)C15—C14—Fe269.6 (3)
C11—Fe2—C1540.8 (2)C13—C14—Fe269.4 (4)
C12—Fe2—C1568.6 (3)C15—C14—H14A126.0
C17—Fe2—C15176.2 (3)C13—C14—H14A126.0
C13—Fe2—C1568.8 (3)Fe2—C14—H14A126.6
C16—Fe2—C2040.5 (3)C14—C15—C11108.2 (5)
C11—Fe2—C20110.1 (3)C14—C15—Fe269.7 (4)
C12—Fe2—C20135.1 (3)C11—C15—Fe269.4 (3)
C17—Fe2—C2068.1 (3)C14—C15—H15A125.9
C13—Fe2—C20174.7 (3)C11—C15—H15A125.9
C15—Fe2—C20114.0 (3)Fe2—C15—H15A126.5
C16—Fe2—C14175.3 (3)C20—C16—C17108.1 (6)
C11—Fe2—C1468.7 (2)C20—C16—Fe270.3 (4)
C12—Fe2—C1468.7 (3)C17—C16—Fe270.1 (4)
C17—Fe2—C14135.8 (3)C20—C16—H16A125.9
C13—Fe2—C1441.0 (3)C17—C16—H16A125.9
C15—Fe2—C1440.7 (2)Fe2—C16—H16A125.2
C20—Fe2—C14144.0 (3)C18—C17—C16107.9 (6)
C16—Fe2—C1868.2 (3)C18—C17—Fe270.2 (4)
C11—Fe2—C18176.5 (3)C16—C17—Fe269.2 (4)
C12—Fe2—C18142.7 (3)C18—C17—H17A126.0
C17—Fe2—C1840.4 (3)C16—C17—H17A126.0
C13—Fe2—C18113.4 (3)Fe2—C17—H17A126.1
C15—Fe2—C18136.8 (3)C17—C18—C19108.1 (6)
C20—Fe2—C1868.0 (3)C17—C18—Fe269.4 (4)
C14—Fe2—C18111.0 (3)C19—C18—Fe270.4 (4)
C16—Fe2—C1968.1 (3)C17—C18—H18A125.9
C11—Fe2—C19136.3 (3)C19—C18—H18A125.9
C12—Fe2—C19175.3 (3)Fe2—C18—H18A125.9
C17—Fe2—C1968.0 (3)C20—C19—C18107.4 (6)
C13—Fe2—C19143.8 (3)C20—C19—Fe268.9 (4)
C15—Fe2—C19111.4 (3)C18—C19—Fe269.2 (4)
C20—Fe2—C1940.3 (3)C20—C19—H19A126.3
C14—Fe2—C19114.6 (3)C18—C19—H19A126.3
C18—Fe2—C1940.4 (3)Fe2—C19—H19A127.1
C2—C1—C5107.3 (5)C16—C20—C19108.4 (6)
C2—C1—Hg1127.8 (4)C16—C20—Fe269.2 (4)
C5—C1—Hg1124.8 (5)C19—C20—Fe270.8 (4)
C2—C1—Fe168.9 (3)C16—C20—H20A125.8
C5—C1—Fe169.3 (3)C19—C20—H20A125.8
Hg1—C1—Fe1129.4 (3)Fe2—C20—H20A125.8
C5—C1—C2—C30.3 (6)C15—C11—C12—C13−0.4 (7)
Hg1—C1—C2—C3−176.7 (4)Fe2—C11—C12—C1359.0 (4)
Fe1—C1—C2—C359.1 (4)Hg2—C11—C12—C13177.7 (4)
C5—C1—C2—Fe1−58.8 (4)C15—C11—C12—Fe2−59.4 (4)
Hg1—C1—C2—Fe1124.2 (4)Hg2—C11—C12—Fe2118.7 (4)
C1—C2—C3—C4−0.1 (6)C11—C12—C13—C140.4 (7)
Fe1—C2—C3—C459.5 (4)Fe2—C12—C13—C1459.4 (5)
C1—C2—C3—Fe1−59.6 (4)C11—C12—C13—Fe2−59.0 (4)
C2—C3—C4—C5−0.1 (6)C12—C13—C14—C15−0.3 (8)
Fe1—C3—C4—C559.2 (4)Fe2—C13—C14—C1559.1 (5)
C2—C3—C4—Fe1−59.3 (4)C12—C13—C14—Fe2−59.4 (4)
C2—C1—C5—C4−0.4 (6)C13—C14—C15—C110.0 (7)
Hg1—C1—C5—C4176.7 (4)Fe2—C14—C15—C1159.0 (4)
Fe1—C1—C5—C4−58.9 (4)C13—C14—C15—Fe2−59.0 (5)
C2—C1—C5—Fe158.6 (4)C12—C11—C15—C140.3 (7)
Hg1—C1—C5—Fe1−124.3 (4)Fe2—C11—C15—C14−59.2 (4)
C3—C4—C5—C10.3 (7)Hg2—C11—C15—C14−177.8 (5)
Fe1—C4—C5—C159.4 (4)C12—C11—C15—Fe259.4 (4)
C3—C4—C5—Fe1−59.1 (4)Hg2—C11—C15—Fe2−118.6 (5)
C10—C6—C7—C80.8 (7)C20—C16—C17—C180.5 (8)
Fe1—C6—C7—C8−58.9 (4)Fe2—C16—C17—C18−59.8 (5)
C10—C6—C7—Fe159.7 (4)C20—C16—C17—Fe260.3 (5)
C6—C7—C8—C9−0.7 (6)C16—C17—C18—C19−0.8 (8)
Fe1—C7—C8—C9−59.6 (4)Fe2—C17—C18—C19−59.9 (5)
C6—C7—C8—Fe159.0 (4)C16—C17—C18—Fe259.1 (5)
C7—C8—C9—C100.3 (7)C17—C18—C19—C200.8 (8)
Fe1—C8—C9—C10−59.6 (4)Fe2—C18—C19—C20−58.5 (5)
C7—C8—C9—Fe159.9 (4)C17—C18—C19—Fe259.3 (5)
C7—C6—C10—C9−0.7 (7)C17—C16—C20—C190.0 (8)
Fe1—C6—C10—C959.1 (4)Fe2—C16—C20—C1960.2 (5)
C7—C6—C10—Fe1−59.7 (4)C17—C16—C20—Fe2−60.2 (5)
C8—C9—C10—C60.2 (7)C18—C19—C20—C16−0.5 (8)
Fe1—C9—C10—C6−59.3 (4)Fe2—C19—C20—C16−59.2 (5)
C8—C9—C10—Fe159.5 (4)C18—C19—C20—Fe258.7 (5)
D—H···AD—HH···AD···AD—H···A
C3—H3A···Cg2iv0.952.913.794 (8)156
C19—H19A···Cg1iii0.952.783.618 (8)148
Table 1

Hydrogen-bond geometry (Å, °)

Cg1 and Cg2 are the centroids of the C6–C10 and C16–C20 rings, respectively.

D—H⋯A D—HH⋯A D⋯A D—H⋯A
C3—H3A⋯Cg2iv 0.952.913.794 (8)156
C19—H19A⋯Cg1iii 0.952.783.618 (8)148

Symmetry codes: (iii) ; (iv) .

  3 in total

1.  A short history of SHELX.

Authors:  George M Sheldrick
Journal:  Acta Crystallogr A       Date:  2007-12-21       Impact factor: 2.290

2.  Tetra-kis(diethyl ether)tetra-μ(4)-oxido-octa-kis-(penta-fluoro-phen-yl)octa-zinc.

Authors:  Daniel Franz; Hans-Wolfram Lerner; Michael Bolte
Journal:  Acta Crystallogr Sect E Struct Rep Online       Date:  2011-09-17

3.  Bromido(2,4,6-trimethyl-phen-yl)mercury(II).

Authors:  Frank Meyer-Wegner; Hans-Wolfram Lerner; Tanja Sinke; Michael Bolte
Journal:  Acta Crystallogr Sect E Struct Rep Online       Date:  2012-03-14
  3 in total

北京卡尤迪生物科技股份有限公司 © 2022-2023.