Literature DB >> 21581166

Diaqua-(1,4,7,10,13-penta-oxacyclo-penta-deca-ne)iron(II) bis-(μ-cis-1,2-dicyano-1,2-ethyl-enedithiol-ato)bis-[(cis-1,2-dicyano-1,2-ethyl-enedithiol-ato)ferrate(III)] 1,4,7,10,13-penta-oxacyclo-penta-decane disolvate.

Toshiki Yamaguchi1, Shigeyuki Masaoka, Ken Sakai.   

Abstract

The title compound, [Fe(C(10)H(20)O(5))(H(2)O)(2)][Fe(2)(C(4)N(2)S(2))(4)]·2C(10)H(20)O(5), consists of an [Fe(II)(15-crown-5)(H(2)O)(2)](2+) cation, sandwiched between and O-H⋯O hydrogen bonded by two additional 15-crown-5 ether mol-ecules and two independent [Fe(III)(mnt)(2)](-) anions, where 15-crown-5 ether denotes 1,4,7,10,13-penta-oxacyclo-penta-decane and mnt denotes cis-1,2-dicyano-1,2-ethyl-enedithiol-ate. Each independent [Fe(III)(mnt)(2)](-) unit forms a centrosymmetric dimer supported by two inter-monomer Fe(III)-S bonds [Fe-S = 2.4715 (9) and 2.4452 (9) Å]. In the crystal structure, the dimers form one-dimensional π-π stacks along the a axis, with an inter-planar separation of 3.38 (6) Å.

Entities:  

Year:  2008        PMID： 21581166      PMCID： PMC2959872          DOI： 10.1107/S1600536808036805

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


Related literature

For general background, see: Adams (1990 ▶); Frey (2002 ▶); Georgakaki et al. (2003 ▶); Gloaguen et al. (2001 ▶); Liu et al. (2005 ▶); McCleverty et al. (1967 ▶); Na et al. (2006 ▶); Nicolet et al. (1999 ▶); Peters et al. (1998 ▶); Sakata (2000 ▶); Sellmann et al. (1991 ▶); Sun et al. (2005 ▶); Trasatti (1972 ▶); Yamaguchi et al. (2008 ▶). For related structures, see: Hamilton & Bernal (1967 ▶); Hao et al. (2005 ▶).

Experimental

Crystal data

[Fe(C10H20O5)(H2O)2][Fe2(C4N2S2)4]·2C10H20O5 M = 1425.08 Monoclinic, a = 13.376 (4) Å b = 15.739 (4) Å c = 30.069 (8) Å β = 91.600 (4)° V = 6328 (3) Å3 Z = 4 Mo Kα radiation μ = 1.01 mm−1 T = 100 (2) K 0.20 × 0.05 × 0.04 mm

Data collection

Bruker SMART APEX CCD area-detector diffractometer Absorption correction: multi-scan (SADABS; Sheldrick, 1996 ▶) T min = 0.742, T max = 0.960 68765 measured reflections 13837 independent reflections 10591 reflections with I > 2σ(I) R int = 0.056

Refinement

R[F 2 > 2σ(F 2)] = 0.036 wR(F 2) = 0.073 S = 1.04 13837 reflections 755 parameters H atoms treated by a mixture of independent and constrained refinement Δρmax = 0.55 e Å−3 Δρmin = −0.34 e Å−3 Data collection: APEX2 (Bruker, 2007 ▶); cell refinement: SAINT (Bruker, 2007 ▶); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 2008 ▶); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008 ▶); molecular graphics: KENX (Sakai, 2004 ▶); software used to prepare material for publication: SHELXL97, TEXSAN (Molecular Structure Corporation, 2001 ▶), KENX and ORTEPII (Johnson, 1976 ▶). Crystal structure: contains datablocks global, I. DOI: 10.1107/S1600536808036805/lh2727sup1.cif Structure factors: contains datablocks I. DOI: 10.1107/S1600536808036805/lh2727Isup2.hkl Additional supplementary materials: crystallographic information; 3D view; checkCIF report
[Fe(C10H20O5)(H2O)2][Fe2(C4N2S2)4]·2C10H20O5F(000) = 2952
Mr = 1425.08Dx = 1.496 Mg m−3
Monoclinic, P21/cMo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ybcCell parameters from 9808 reflections
a = 13.376 (4) Åθ = 2.4–27.5°
b = 15.739 (4) ŵ = 1.01 mm−1
c = 30.069 (8) ÅT = 100 K
β = 91.600 (4)°Needles, black
V = 6328 (3) Å30.20 × 0.05 × 0.04 mm
Z = 4
Bruker SMART APEX CCD area-detector diffractometer13837 independent reflections
Radiation source: rotating anode with a mirror focusing unit10591 reflections with I > 2σ(I)
graphiteRint = 0.056
φ and ω scansθmax = 27.1°, θmin = 2.1°
Absorption correction: multi-scan (SADABS; Sheldrick, 1996)h = −17→17
Tmin = 0.742, Tmax = 0.960k = −20→20
68765 measured reflectionsl = −38→38
Refinement on F2Primary atom site location: structure-invariant direct methods
Least-squares matrix: fullSecondary atom site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.036Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.073H atoms treated by a mixture of independent and constrained refinement
S = 1.04w = 1/[σ2(Fo2) + (0.0267P)2 + 3.2078P] where P = (Fo2 + 2Fc2)/3
13837 reflections(Δ/σ)max = 0.001
755 parametersΔρmax = 0.55 e Å−3
0 restraintsΔρmin = −0.34 e Å−3
Experimental. The first 50 frames were rescanned at the end of data collection to evaluate any possible decay phenomenon. Since it was judged to be negligible, no decay correction was applied to the data.
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.Least-squares planes (x,y,z in crystal coordinates) and deviations from them (* indicates atom used to define plane)12.5966 (0.0045) x + 3.9174 (0.0133) y - 7.5943 (0.0193) z = 9.5633 (0.0036)* -0.0136 (0.0015) C1 * 0.0089 (0.0018) C2 * 0.0060 (0.0015) C3 * 0.0086 (0.0018) C4 * -0.0017 (0.0012) N1 * -0.0081 (0.0012) N2 3.4170 (0.0029) C9_$1 3.3793 (0.0026) C11_$1 3.2979 (0.0031) C12_$1 3.4112 (0.0014) S6_$1Rms deviation of fitted atoms = 0.008613.1161 (0.0038) x + 0.5753 (0.0029) y - 6.6201 (0.0054) z = 8.3501 (0.0028)Angle to previous plane (with approximate e.s.d.) = 13.04 (0.05)* 0.1774 (0.0003) S1 * -0.1759 (0.0003) S2 * -0.1778 (0.0003) S3 * 0.1763 (0.0003) S4 - 0.3634 (0.0004) Fe1Rms deviation of fitted atoms = 0.176812.9276 (0.0037) x + 2.2639 (0.0028) y - 7.2069 (0.0056) z = 2.5969 (0.0017)Angle to previous plane (with approximate e.s.d.) = 6.31 (0.02)* 0.1070 (0.0003) S5 * -0.1009 (0.0003) S6 * 0.1003 (0.0003) S7 * -0.1064 (0.0003) S8 - 0.3858 (0.0004) Fe2Rms deviation of fitted atoms = 0.103712.5966 (0.0045) x + 3.9175 (0.0133) y - 7.5943 (0.0193) z = 9.5633 (0.0036)Angle to previous plane (with approximate e.s.d.) = 6.24 (0.04)* -0.0136 (0.0015) C1 * 0.0089 (0.0018) C2 * 0.0060 (0.0015) C3 * 0.0086 (0.0018) C4 * -0.0017 (0.0012) N1 * -0.0081 (0.0012) N2 - 0.0896 (0.0028) S1 - 0.0274 (0.0028) S2Rms deviation of fitted atoms = 0.008613.2007 (0.0042) x - 1.6498 (0.0149) y - 4.5212 (0.0193) z = 7.1258 (0.0133)Angle to previous plane (with approximate e.s.d.) = 21.40 (0.05)* 0.0089 (0.0016) C5 * 0.0023 (0.0018) C6 * -0.0072 (0.0016) C7 * -0.0063 (0.0020) C8 * -0.0046 (0.0012) N3 * 0.0069 (0.0013) N4 0.0344 (0.0030) S3 - 0.0088 (0.0028) S4Rms deviation of fitted atoms = 0.006412.4166 (0.0053) x + 3.7221 (0.0089) y - 9.4088 (0.0267) z = 3.2121 (0.0070)Angle to previous plane (with approximate e.s.d.) = 22.10 (0.05)* -0.0149 (0.0016) C9 * 0.0022 (0.0018) C10 * 0.0105 (0.0016) C11 * 0.0072 (0.0018) C12 * 0.0036 (0.0012) N5 * -0.0086 (0.0012) N6 - 0.0398 (0.0028) S5 0.0647 (0.0028) S6Rms deviation of fitted atoms = 0.008913.3465 (0.0038) x + 1.0421 (0.0093) y - 0.5940 (0.0281) z = 1.7628 (0.0060)Angle to previous plane (with approximate e.s.d.) = 20.03 (0.05)* -0.0211 (0.0015) C13 * -0.0038 (0.0019) C14 * 0.0151 (0.0015) C15 * 0.0182 (0.0018) C16 * 0.0098 (0.0012) N7 * -0.0181 (0.0012) N8 - 0.1066 (0.0028) S7 0.0032 (0.0028) S8Rms deviation of fitted atoms = 0.0155
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
Fe10.59954 (2)0.527018 (19)0.027212 (10)0.01380 (7)
Fe20.08164 (2)0.559112 (19)0.015272 (11)0.01436 (7)
Fe30.22188 (2)0.081610 (19)0.160542 (10)0.01279 (7)
S10.65583 (4)0.39842 (4)0.045857 (19)0.01683 (12)
S20.57986 (4)0.48479 (3)−0.043795 (18)0.01451 (11)
S30.64623 (4)0.56941 (4)0.095356 (19)0.01793 (12)
S40.62207 (4)0.65871 (4)0.001767 (19)0.01773 (12)
S50.16136 (4)0.47243 (3)0.062681 (19)0.01600 (12)
S60.11068 (4)0.66775 (3)0.061957 (19)0.01783 (12)
S70.07146 (4)0.65027 (3)−0.041804 (19)0.01742 (12)
S80.09565 (4)0.45117 (3)−0.032270 (18)0.01515 (11)
O10.19270 (11)0.12133 (10)0.08849 (5)0.0193 (3)
O20.27147 (11)−0.02428 (10)0.11811 (5)0.0197 (3)
O30.23720 (13)−0.03008 (10)0.20354 (5)0.0270 (4)
O40.19983 (11)0.12270 (10)0.23080 (5)0.0196 (3)
O50.20035 (11)0.22228 (10)0.15824 (5)0.0206 (4)
O60.37295 (12)0.10924 (12)0.17086 (6)0.0191 (4)
O70.07301 (12)0.05129 (12)0.15570 (6)0.0207 (4)
O80.44831 (11)0.21480 (10)0.10820 (5)0.0200 (3)
O90.57976 (11)0.07865 (10)0.13190 (5)0.0218 (4)
O100.51901 (11)0.00073 (10)0.21446 (5)0.0218 (4)
O110.49149 (11)0.15375 (10)0.26444 (6)0.0244 (4)
O120.48824 (12)0.28340 (10)0.19532 (5)0.0240 (4)
O13−0.07486 (11)0.12746 (10)0.10257 (5)0.0215 (4)
O14−0.01589 (12)−0.03072 (10)0.05980 (5)0.0236 (4)
O15−0.01408 (12)−0.14420 (10)0.13565 (5)0.0248 (4)
O160.00158 (11)−0.05479 (10)0.21969 (5)0.0208 (4)
O17−0.14297 (12)0.06099 (10)0.18609 (6)0.0240 (4)
N10.70216 (15)0.18374 (13)0.00039 (7)0.0255 (5)
N20.59855 (15)0.29093 (13)−0.11533 (7)0.0262 (5)
N30.69081 (15)0.76836 (13)0.16152 (7)0.0254 (5)
N40.66447 (19)0.88016 (14)0.04131 (7)0.0365 (6)
N50.25737 (15)0.45610 (13)0.17831 (7)0.0275 (5)
N60.18424 (16)0.70649 (13)0.18215 (7)0.0273 (5)
N70.07441 (17)0.65303 (14)−0.16666 (7)0.0315 (5)
N80.09250 (16)0.40171 (13)−0.15397 (7)0.0285 (5)
C10.64947 (15)0.34198 (14)−0.00380 (8)0.0164 (5)
C20.67963 (16)0.25395 (15)−0.00215 (7)0.0188 (5)
C30.61651 (15)0.37748 (14)−0.04274 (7)0.0154 (5)
C40.60718 (16)0.32967 (14)−0.08322 (8)0.0175 (5)
C50.65634 (16)0.67935 (14)0.09037 (7)0.0171 (5)
C60.67553 (16)0.72830 (15)0.13001 (8)0.0197 (5)
C70.64611 (16)0.71784 (14)0.05002 (8)0.0178 (5)
C80.65594 (18)0.80839 (16)0.04549 (8)0.0237 (5)
C90.18064 (15)0.53441 (14)0.10999 (7)0.0164 (5)
C100.22371 (16)0.49240 (14)0.14840 (8)0.0186 (5)
C110.15743 (16)0.61876 (14)0.11004 (7)0.0177 (5)
C120.17233 (17)0.66872 (14)0.14981 (8)0.0193 (5)
C130.08089 (15)0.58501 (14)−0.08816 (7)0.0165 (5)
C140.07722 (17)0.62397 (15)−0.13157 (8)0.0208 (5)
C150.09045 (15)0.49926 (14)−0.08495 (7)0.0159 (5)
C160.09320 (16)0.44502 (15)−0.12327 (8)0.0184 (5)
C170.24863 (18)0.07096 (16)0.05811 (8)0.0253 (6)
H50.32010.08750.05940.030*
H60.22240.07880.02730.030*
C180.23663 (18)−0.01932 (16)0.07239 (8)0.0265 (6)
H70.1655−0.03650.06970.032*
H80.2765−0.05740.05360.032*
C190.25546 (18)−0.10670 (15)0.13776 (9)0.0265 (6)
H90.2941−0.15060.12210.032*
H100.1837−0.12200.13570.032*
C200.29009 (17)−0.10070 (15)0.18559 (8)0.0243 (5)
H110.2742−0.15360.20180.029*
H120.3632−0.09100.18780.029*
C210.23440 (18)−0.01912 (16)0.25106 (8)0.0260 (6)
H130.2840−0.05690.26600.031*
H140.1672−0.03380.26170.031*
C220.25811 (17)0.07187 (16)0.26164 (8)0.0233 (5)
H150.24040.08530.29260.028*
H160.33030.08300.25830.028*
C230.21768 (19)0.21235 (15)0.23597 (9)0.0274 (6)
H170.29000.22500.23420.033*
H180.19410.23230.26510.033*
C240.16045 (19)0.25483 (15)0.19884 (8)0.0275 (6)
H190.08830.24150.20040.033*
H200.16910.31720.20050.033*
C250.14642 (18)0.25152 (15)0.11908 (8)0.0251 (6)
H210.14970.31420.11690.030*
H220.07540.23420.11990.030*
C260.19651 (18)0.21083 (15)0.08030 (8)0.0245 (6)
H230.16060.22510.05210.029*
H240.26670.23030.07860.029*
C270.52881 (17)0.18696 (16)0.08105 (8)0.0242 (5)
H250.59080.21820.08950.029*
H260.51240.19890.04940.029*
C280.54479 (18)0.09321 (16)0.08753 (8)0.0256 (5)
H270.48120.06240.08190.031*
H280.59450.07210.06640.031*
C290.58859 (19)−0.00964 (15)0.14211 (9)0.0290 (6)
H290.6440−0.03490.12540.035*
H300.5260−0.03950.13330.035*
C300.60860 (18)−0.01933 (16)0.19102 (9)0.0280 (6)
H310.6295−0.07840.19780.034*
H320.66340.01930.20080.034*
C310.53724 (18)0.00910 (16)0.26145 (8)0.0264 (6)
H330.5888−0.03270.27110.032*
H340.4750−0.00440.27710.032*
C320.57162 (18)0.09675 (16)0.27461 (9)0.0301 (6)
H350.58900.09860.30680.036*
H360.63150.11280.25790.036*
C330.51659 (18)0.24121 (15)0.27080 (8)0.0252 (5)
H370.56480.24620.29620.030*
H380.45550.27300.27840.030*
C340.56127 (18)0.28076 (16)0.23036 (8)0.0261 (6)
H390.58450.33900.23750.031*
H400.61960.24700.22110.031*
C350.52417 (19)0.32257 (16)0.15643 (8)0.0260 (6)
H410.59100.29990.14960.031*
H420.53000.38470.16100.031*
C360.45148 (18)0.30401 (15)0.11875 (8)0.0232 (5)
H430.38390.32310.12690.028*
H440.47100.33640.09210.028*
C37−0.07617 (18)0.11119 (15)0.05578 (8)0.0244 (5)
H45−0.01030.12660.04390.029*
H46−0.12720.14790.04100.029*
C38−0.09861 (18)0.01978 (16)0.04446 (9)0.0275 (6)
H47−0.16040.00140.05900.033*
H48−0.10860.01320.01190.033*
C39−0.03454 (19)−0.12009 (15)0.05793 (8)0.0267 (6)
H490.0296−0.15010.05380.032*
H50−0.0786−0.13240.03170.032*
C40−0.08261 (18)−0.15415 (16)0.09902 (8)0.0265 (6)
H51−0.1451−0.12260.10460.032*
H52−0.0994−0.21500.09490.032*
C41−0.05309 (18)−0.17727 (15)0.17582 (8)0.0249 (5)
H53−0.0521−0.24020.17520.030*
H54−0.1231−0.15840.17910.030*
C420.01075 (17)−0.14521 (14)0.21404 (8)0.0225 (5)
H55−0.0091−0.17410.24170.027*
H560.0815−0.15950.20890.027*
C43−0.08396 (18)−0.02924 (16)0.24395 (8)0.0273 (6)
H57−0.0690−0.03310.27630.033*
H58−0.1411−0.06720.23670.033*
C44−0.10995 (19)0.06062 (16)0.23150 (8)0.0272 (6)
H59−0.16350.08210.25060.033*
H60−0.05060.09770.23560.033*
C45−0.16276 (19)0.14463 (16)0.16992 (9)0.0300 (6)
H61−0.10760.18330.17920.036*
H62−0.22560.16630.18230.036*
C46−0.17198 (17)0.14146 (16)0.12004 (9)0.0279 (6)
H63−0.21770.09490.11070.033*
H64−0.19990.19570.10850.033*
H40.049 (2)0.0167 (18)0.1723 (9)0.033 (8)*
H30.035 (2)0.0648 (18)0.1378 (10)0.035 (9)*
H20.409 (2)0.0815 (19)0.1842 (10)0.037 (9)*
H10.399 (2)0.1409 (19)0.1551 (10)0.041 (10)*
U11U22U33U12U13U23
Fe10.01341 (15)0.01369 (16)0.01430 (17)0.00033 (12)0.00008 (12)−0.00119 (13)
Fe20.01444 (15)0.01257 (16)0.01611 (17)0.00023 (12)0.00095 (12)−0.00028 (13)
Fe30.01362 (15)0.01173 (16)0.01300 (17)0.00013 (12)−0.00025 (12)−0.00072 (12)
S10.0191 (3)0.0155 (3)0.0158 (3)0.0029 (2)−0.0008 (2)−0.0010 (2)
S20.0140 (2)0.0144 (3)0.0152 (3)0.0007 (2)0.0008 (2)−0.0009 (2)
S30.0214 (3)0.0159 (3)0.0163 (3)0.0000 (2)−0.0032 (2)−0.0003 (2)
S40.0228 (3)0.0159 (3)0.0145 (3)−0.0029 (2)0.0004 (2)−0.0008 (2)
S50.0164 (3)0.0136 (3)0.0180 (3)0.0012 (2)−0.0013 (2)−0.0015 (2)
S60.0212 (3)0.0131 (3)0.0192 (3)−0.0005 (2)0.0000 (2)−0.0008 (2)
S70.0203 (3)0.0134 (3)0.0186 (3)0.0008 (2)0.0008 (2)−0.0001 (2)
S80.0156 (3)0.0132 (3)0.0167 (3)0.0005 (2)0.0017 (2)0.0000 (2)
O10.0208 (8)0.0205 (9)0.0166 (9)−0.0025 (6)0.0017 (6)0.0023 (7)
O20.0197 (8)0.0178 (8)0.0215 (9)0.0014 (6)−0.0026 (7)−0.0053 (7)
O30.0410 (10)0.0182 (9)0.0214 (10)0.0067 (7)−0.0031 (8)0.0036 (7)
O40.0199 (8)0.0226 (9)0.0162 (9)0.0002 (7)−0.0019 (6)−0.0023 (7)
O50.0245 (8)0.0148 (8)0.0223 (9)0.0025 (6)−0.0028 (7)−0.0008 (7)
O60.0145 (8)0.0197 (9)0.0231 (10)−0.0012 (7)−0.0006 (7)0.0048 (8)
O70.0144 (8)0.0258 (10)0.0218 (10)−0.0038 (7)−0.0025 (7)0.0086 (8)
O80.0184 (8)0.0218 (9)0.0198 (9)−0.0009 (6)0.0026 (7)−0.0002 (7)
O90.0225 (8)0.0185 (9)0.0243 (9)0.0013 (7)−0.0003 (7)−0.0012 (7)
O100.0181 (8)0.0227 (9)0.0244 (9)0.0002 (7)−0.0027 (7)0.0017 (7)
O110.0221 (8)0.0206 (9)0.0302 (10)−0.0007 (7)−0.0068 (7)0.0013 (7)
O120.0249 (9)0.0296 (10)0.0174 (9)−0.0071 (7)−0.0028 (7)0.0021 (7)
O130.0162 (8)0.0246 (9)0.0236 (9)−0.0002 (7)−0.0012 (7)0.0020 (7)
O140.0240 (9)0.0213 (9)0.0249 (10)−0.0017 (7)−0.0060 (7)0.0018 (7)
O150.0244 (9)0.0274 (10)0.0225 (10)−0.0070 (7)−0.0017 (7)0.0017 (7)
O160.0192 (8)0.0203 (9)0.0232 (9)−0.0007 (7)0.0045 (7)0.0017 (7)
O170.0240 (9)0.0218 (9)0.0264 (10)0.0007 (7)0.0042 (7)0.0007 (7)
N10.0302 (11)0.0200 (11)0.0264 (12)0.0057 (9)0.0026 (9)−0.0006 (9)
N20.0280 (11)0.0267 (12)0.0238 (12)0.0058 (9)−0.0014 (9)−0.0058 (10)
N30.0285 (11)0.0254 (12)0.0222 (12)−0.0046 (9)−0.0010 (9)−0.0026 (9)
N40.0644 (17)0.0216 (13)0.0237 (13)−0.0103 (11)0.0075 (11)−0.0019 (10)
N50.0281 (11)0.0271 (12)0.0270 (12)−0.0027 (9)−0.0071 (9)0.0010 (10)
N60.0383 (12)0.0194 (11)0.0240 (12)−0.0025 (9)−0.0009 (10)−0.0031 (9)
N70.0469 (14)0.0255 (12)0.0220 (13)0.0032 (10)−0.0016 (10)0.0027 (10)
N80.0339 (12)0.0273 (12)0.0245 (12)−0.0063 (9)0.0067 (9)−0.0048 (10)
C10.0131 (10)0.0155 (11)0.0207 (13)0.0008 (9)0.0011 (9)−0.0022 (9)
C20.0168 (11)0.0238 (13)0.0159 (12)0.0007 (9)0.0022 (9)−0.0022 (10)
C30.0119 (10)0.0147 (11)0.0199 (12)0.0001 (8)0.0044 (9)−0.0035 (9)
C40.0158 (11)0.0155 (12)0.0212 (13)0.0037 (9)0.0019 (9)0.0008 (10)
C50.0148 (11)0.0177 (12)0.0188 (12)−0.0014 (9)0.0012 (9)−0.0023 (9)
C60.0180 (11)0.0210 (12)0.0201 (13)−0.0015 (9)0.0003 (9)0.0023 (10)
C70.0170 (11)0.0180 (12)0.0184 (12)−0.0032 (9)0.0019 (9)−0.0038 (10)
C80.0313 (13)0.0243 (14)0.0158 (13)−0.0064 (10)0.0043 (10)−0.0024 (10)
C90.0137 (10)0.0187 (12)0.0167 (12)−0.0020 (9)0.0004 (9)−0.0016 (9)
C100.0181 (11)0.0168 (12)0.0210 (13)−0.0032 (9)−0.0005 (10)−0.0041 (10)
C110.0153 (11)0.0187 (12)0.0190 (12)−0.0040 (9)0.0014 (9)−0.0009 (10)
C120.0213 (12)0.0143 (12)0.0224 (14)−0.0015 (9)0.0013 (10)0.0029 (10)
C130.0126 (10)0.0189 (12)0.0180 (12)0.0003 (9)0.0009 (9)0.0009 (9)
C140.0219 (12)0.0177 (12)0.0228 (14)0.0024 (9)0.0011 (10)−0.0034 (10)
C150.0136 (10)0.0185 (12)0.0157 (12)−0.0002 (9)0.0015 (9)0.0005 (9)
C160.0163 (11)0.0204 (12)0.0187 (13)−0.0008 (9)0.0030 (9)0.0040 (10)
C170.0206 (12)0.0409 (16)0.0145 (13)−0.0036 (11)−0.0001 (10)−0.0028 (11)
C180.0263 (13)0.0321 (15)0.0209 (14)0.0024 (11)−0.0012 (10)−0.0128 (11)
C190.0261 (13)0.0138 (12)0.0395 (16)0.0032 (10)−0.0035 (11)−0.0047 (11)
C200.0198 (12)0.0149 (12)0.0378 (16)0.0006 (9)−0.0051 (10)0.0051 (11)
C210.0259 (13)0.0328 (15)0.0189 (13)−0.0038 (11)−0.0051 (10)0.0103 (11)
C220.0194 (12)0.0345 (15)0.0158 (13)0.0006 (10)−0.0024 (9)0.0034 (11)
C230.0318 (14)0.0231 (13)0.0273 (15)0.0018 (11)−0.0010 (11)−0.0126 (11)
C240.0333 (14)0.0181 (13)0.0312 (15)0.0049 (10)0.0015 (11)−0.0086 (11)
C250.0268 (13)0.0158 (12)0.0321 (15)−0.0002 (10)−0.0084 (11)0.0076 (11)
C260.0267 (13)0.0238 (13)0.0225 (14)−0.0069 (10)−0.0068 (10)0.0111 (11)
C270.0211 (12)0.0324 (14)0.0194 (13)0.0003 (10)0.0035 (10)−0.0004 (11)
C280.0234 (12)0.0305 (14)0.0231 (14)0.0020 (10)0.0020 (10)−0.0059 (11)
C290.0285 (13)0.0206 (13)0.0383 (16)0.0032 (10)0.0071 (12)−0.0037 (11)
C300.0225 (12)0.0206 (13)0.0411 (17)0.0049 (10)0.0029 (11)0.0044 (12)
C310.0260 (13)0.0272 (14)0.0256 (15)0.0016 (10)−0.0069 (11)0.0041 (11)
C320.0251 (13)0.0325 (15)0.0320 (16)0.0021 (11)−0.0110 (11)−0.0024 (12)
C330.0298 (13)0.0253 (14)0.0202 (13)−0.0028 (10)−0.0036 (10)−0.0038 (11)
C340.0246 (13)0.0291 (14)0.0243 (14)−0.0073 (10)−0.0064 (10)−0.0012 (11)
C350.0322 (14)0.0237 (13)0.0220 (14)−0.0107 (11)0.0006 (11)−0.0002 (11)
C360.0287 (13)0.0189 (12)0.0219 (13)−0.0007 (10)0.0004 (10)0.0034 (10)
C370.0232 (12)0.0255 (13)0.0241 (14)−0.0008 (10)−0.0048 (10)0.0052 (11)
C380.0249 (13)0.0317 (15)0.0253 (14)−0.0018 (11)−0.0090 (11)0.0006 (11)
C390.0329 (14)0.0252 (14)0.0217 (14)−0.0023 (11)−0.0038 (11)−0.0045 (11)
C400.0289 (13)0.0231 (13)0.0273 (15)−0.0067 (10)−0.0062 (11)−0.0016 (11)
C410.0281 (13)0.0194 (13)0.0273 (14)−0.0072 (10)0.0024 (11)0.0021 (10)
C420.0232 (12)0.0201 (13)0.0243 (14)−0.0007 (10)0.0021 (10)0.0056 (10)
C430.0250 (13)0.0327 (15)0.0246 (14)0.0003 (11)0.0083 (10)0.0037 (11)
C440.0297 (14)0.0296 (14)0.0228 (14)0.0028 (11)0.0082 (11)−0.0017 (11)
C450.0285 (14)0.0230 (14)0.0390 (17)0.0059 (11)0.0090 (12)0.0027 (12)
C460.0187 (12)0.0265 (14)0.0386 (16)0.0044 (10)0.0023 (11)0.0075 (12)
Fe1—S12.2259 (8)C13—C151.359 (3)
Fe1—S32.2276 (8)C13—C141.442 (3)
Fe1—S42.2328 (8)C15—C161.435 (3)
Fe1—S22.2447 (8)C17—C181.494 (4)
Fe1—S2i2.4715 (9)C19—C201.502 (3)
Fe2—S52.2240 (7)C21—C221.499 (3)
Fe2—S82.2316 (8)C23—C241.494 (3)
Fe2—S72.2382 (8)C25—C261.504 (3)
Fe2—S62.2394 (8)C27—C281.503 (3)
Fe2—S8ii2.4452 (9)C29—C301.495 (4)
Fe3—O72.0490 (17)C31—C321.504 (3)
Fe3—O62.0818 (17)C33—C341.505 (3)
Fe3—O32.1884 (17)C35—C361.501 (3)
Fe3—O22.2120 (16)C37—C381.507 (3)
Fe3—O52.2335 (16)C39—C401.507 (3)
Fe3—O42.2367 (17)C41—C421.500 (3)
Fe3—O12.2782 (16)C43—C441.501 (3)
S1—C11.737 (2)C45—C461.502 (4)
S2—C31.759 (2)C17—H50.9900
S2—Fe1i2.4715 (9)C17—H60.9900
S3—C51.742 (2)C18—H70.9900
S4—C71.746 (2)C18—H80.9900
S5—C91.738 (2)C19—H90.9900
S6—C111.739 (2)C19—H100.9900
S7—C131.739 (2)C20—H110.9900
S8—C151.755 (2)C20—H120.9900
S8—Fe2ii2.4452 (9)C21—H130.9900
O1—C261.431 (3)C21—H140.9900
O1—C171.435 (3)C22—H150.9900
O2—C181.441 (3)C22—H160.9900
O2—C191.444 (3)C23—H170.9900
O3—C201.431 (3)C23—H180.9900
O3—C211.441 (3)C24—H190.9900
O4—C221.438 (3)C24—H200.9900
O4—C231.439 (3)C25—H210.9900
O5—C251.439 (3)C25—H220.9900
O5—C241.440 (3)C26—H230.9900
O6—H20.76 (3)C26—H240.9900
O6—H10.78 (3)C27—H250.9900
O7—H40.81 (3)C27—H260.9900
O7—H30.76 (3)C28—H270.9900
O8—C271.438 (3)C28—H280.9900
O8—C361.440 (3)C29—H290.9900
O9—C281.420 (3)C29—H300.9900
O9—C291.427 (3)C30—H310.9900
O10—C311.433 (3)C30—H320.9900
O10—C301.442 (3)C31—H330.9900
O11—C321.424 (3)C31—H340.9900
O11—C331.429 (3)C32—H350.9900
O12—C341.417 (3)C32—H360.9900
O12—C351.418 (3)C33—H370.9900
O13—C371.430 (3)C33—H380.9900
O13—C461.432 (3)C34—H390.9900
O14—C381.428 (3)C34—H400.9900
O14—C391.429 (3)C35—H410.9900
O15—C401.422 (3)C35—H420.9900
O15—C411.428 (3)C36—H430.9900
O16—C431.432 (3)C36—H440.9900
O16—C421.439 (3)C37—H450.9900
O17—C441.423 (3)C37—H460.9900
O17—C451.426 (3)C38—H470.9900
N1—C21.147 (3)C38—H480.9900
N2—C41.145 (3)C39—H490.9900
N3—C61.152 (3)C39—H500.9900
N4—C81.143 (3)C40—H510.9900
N5—C101.147 (3)C40—H520.9900
N6—C121.147 (3)C41—H530.9900
N7—C141.150 (3)C41—H540.9900
N8—C161.147 (3)C42—H550.9900
C1—C31.360 (3)C42—H560.9900
C1—C21.443 (3)C43—H570.9900
C3—C41.433 (3)C43—H580.9900
C5—C71.360 (3)C44—H590.9900
C5—C61.436 (3)C44—H600.9900
C7—C81.438 (3)C45—H610.9900
C9—C111.364 (3)C45—H620.9900
C9—C101.437 (3)C46—H630.9900
C11—C121.441 (3)C46—H640.9900
C4···C11i3.371 (3)N2···C12i3.324 (3)
S1—Fe1—S387.51 (3)O1—C17—H6110.5
S1—Fe1—S4151.95 (3)C18—C17—H6110.5
S3—Fe1—S490.01 (3)H5—C17—H6108.7
S1—Fe1—S290.01 (3)O2—C18—H7110.3
S3—Fe1—S2170.42 (3)C17—C18—H7110.3
S4—Fe1—S287.84 (3)O2—C18—H8110.3
S1—Fe1—S2i101.79 (2)C17—C18—H8110.3
S3—Fe1—S2i94.92 (2)H7—C18—H8108.6
S4—Fe1—S2i106.26 (2)O2—C19—H9110.3
S2—Fe1—S2i94.64 (2)C20—C19—H9110.3
S5—Fe2—S884.05 (3)O2—C19—H10110.3
S5—Fe2—S7154.50 (3)C20—C19—H10110.3
S8—Fe2—S790.07 (3)H9—C19—H10108.6
S5—Fe2—S689.71 (3)O3—C20—H11110.6
S8—Fe2—S6165.16 (3)C19—C20—H11110.6
S7—Fe2—S689.83 (3)O3—C20—H12110.6
S5—Fe2—S8ii106.02 (3)C19—C20—H12110.6
S8—Fe2—S8ii100.53 (2)H11—C20—H12108.8
S7—Fe2—S8ii99.45 (2)O3—C21—H13110.0
S6—Fe2—S8ii94.12 (2)C22—C21—H13110.0
O7—Fe3—O6175.32 (8)O3—C21—H14110.0
O7—Fe3—O385.97 (7)C22—C21—H14110.0
O6—Fe3—O390.30 (7)H13—C21—H14108.4
O7—Fe3—O295.17 (6)O4—C22—H15110.4
O6—Fe3—O286.44 (6)C21—C22—H15110.4
O3—Fe3—O273.20 (6)O4—C22—H16110.4
O7—Fe3—O596.00 (7)C21—C22—H16110.4
O6—Fe3—O585.49 (7)H15—C22—H16108.6
O3—Fe3—O5145.53 (6)O4—C23—H17110.5
O2—Fe3—O5140.31 (6)C24—C23—H17110.5
O7—Fe3—O488.91 (7)O4—C23—H18110.5
O6—Fe3—O487.24 (6)C24—C23—H18110.5
O3—Fe3—O471.75 (6)H17—C23—H18108.7
O2—Fe3—O4144.31 (6)O5—C24—H19110.5
O5—Fe3—O473.88 (6)C23—C24—H19110.5
O7—Fe3—O181.72 (7)O5—C24—H20110.5
O6—Fe3—O1102.96 (7)C23—C24—H20110.5
O3—Fe3—O1142.47 (6)H19—C24—H20108.7
O2—Fe3—O172.80 (6)O5—C25—H21110.6
O5—Fe3—O171.34 (6)C26—C25—H21110.6
O4—Fe3—O1142.68 (6)O5—C25—H22110.6
C1—S1—Fe1103.91 (8)C26—C25—H22110.6
C3—S2—Fe1104.00 (8)H21—C25—H22108.7
C3—S2—Fe1i101.30 (7)O1—C26—H23110.6
Fe1—S2—Fe1i85.36 (2)C25—C26—H23110.6
C5—S3—Fe1103.81 (8)O1—C26—H24110.6
C7—S4—Fe1103.51 (8)C25—C26—H24110.6
C9—S5—Fe2103.76 (8)H23—C26—H24108.8
C11—S6—Fe2103.57 (8)O8—C27—H25109.8
C13—S7—Fe2103.41 (8)C28—C27—H25109.8
C15—S8—Fe2104.36 (8)O8—C27—H26109.8
C15—S8—Fe2ii101.71 (7)C28—C27—H26109.8
Fe2—S8—Fe2ii79.47 (2)H25—C27—H26108.2
C26—O1—C17114.36 (18)O9—C28—H27109.9
C26—O1—Fe3115.32 (13)C27—C28—H27109.9
C17—O1—Fe3112.03 (13)O9—C28—H28109.9
C18—O2—C19113.03 (17)C27—C28—H28109.9
C18—O2—Fe3114.53 (13)H27—C28—H28108.3
C19—O2—Fe3112.99 (14)O9—C29—H29109.9
C20—O3—C21119.59 (18)C30—C29—H29109.9
C20—O3—Fe3116.11 (14)O9—C29—H30109.9
C21—O3—Fe3119.02 (14)C30—C29—H30109.9
C22—O4—C23112.99 (17)H29—C29—H30108.3
C22—O4—Fe3111.40 (13)O10—C30—H31109.8
C23—O4—Fe3111.10 (14)C29—C30—H31109.8
C25—O5—C24113.00 (18)O10—C30—H32109.8
C25—O5—Fe3113.80 (13)C29—C30—H32109.8
C24—O5—Fe3112.14 (13)H31—C30—H32108.3
Fe3—O6—H2124 (2)O10—C31—H33109.1
Fe3—O6—H1120 (2)C32—C31—H33109.1
H2—O6—H1113 (3)O10—C31—H34109.1
Fe3—O7—H4121.0 (19)C32—C31—H34109.1
Fe3—O7—H3128 (2)H33—C31—H34107.8
H4—O7—H3111 (3)O11—C32—H35110.2
C27—O8—C36113.86 (17)C31—C32—H35110.2
C28—O9—C29112.48 (18)O11—C32—H36110.2
C31—O10—C30112.41 (18)C31—C32—H36110.2
C32—O11—C33113.93 (18)H35—C32—H36108.5
C34—O12—C35112.55 (18)O11—C33—H37109.0
C37—O13—C46113.73 (18)C34—C33—H37109.0
C38—O14—C39113.71 (18)O11—C33—H38109.0
C40—O15—C41111.87 (17)C34—C33—H38109.0
C43—O16—C42114.19 (17)H37—C33—H38107.8
C44—O17—C45112.39 (18)O12—C34—H39109.8
C3—C1—C2120.5 (2)C33—C34—H39109.8
C3—C1—S1122.47 (17)O12—C34—H40109.8
C2—C1—S1117.02 (17)C33—C34—H40109.8
N1—C2—C1177.9 (3)H39—C34—H40108.2
C1—C3—C4122.3 (2)O12—C35—H41110.1
C1—C3—S2119.58 (17)C36—C35—H41110.1
C4—C3—S2118.11 (17)O12—C35—H42110.1
N2—C4—C3179.0 (3)C36—C35—H42110.1
C7—C5—C6120.8 (2)H41—C35—H42108.4
C7—C5—S3120.88 (17)O8—C36—H43109.3
C6—C5—S3118.28 (17)C35—C36—H43109.3
N3—C6—C5179.2 (3)O8—C36—H44109.3
C5—C7—C8121.3 (2)C35—C36—H44109.3
C5—C7—S4121.04 (18)H43—C36—H44107.9
C8—C7—S4117.69 (17)O13—C37—H45109.0
N4—C8—C7179.0 (3)C38—C37—H45109.0
C11—C9—C10122.2 (2)O13—C37—H46109.0
C11—C9—S5121.24 (17)C38—C37—H46109.0
C10—C9—S5116.52 (17)H45—C37—H46107.8
N5—C10—C9177.5 (2)O14—C38—H47110.1
C9—C11—C12120.4 (2)C37—C38—H47110.1
C9—C11—S6120.49 (17)O14—C38—H48110.1
C12—C11—S6119.10 (17)C37—C38—H48110.1
N6—C12—C11178.1 (2)H47—C38—H48108.4
C15—C13—C14119.2 (2)O14—C39—H49108.9
C15—C13—S7122.57 (18)C40—C39—H49108.9
C14—C13—S7118.24 (17)O14—C39—H50108.9
N7—C14—C13178.3 (3)C40—C39—H50108.9
C13—C15—C16122.6 (2)H49—C39—H50107.7
C13—C15—S8119.59 (17)O15—C40—H51110.0
C16—C15—S8117.83 (17)C39—C40—H51110.0
N8—C16—C15178.1 (2)O15—C40—H52110.0
O1—C17—C18106.28 (19)C39—C40—H52110.0
O2—C18—C17106.92 (18)H51—C40—H52108.4
O2—C19—C20106.86 (18)O15—C41—H53110.1
O3—C20—C19105.52 (18)C42—C41—H53110.1
O3—C21—C22108.28 (19)O15—C41—H54110.1
O4—C22—C21106.68 (18)C42—C41—H54110.1
O4—C23—C24106.14 (19)H53—C41—H54108.4
O5—C24—C23106.27 (19)O16—C42—H55109.2
O5—C25—C26105.92 (18)C41—C42—H55109.2
O1—C26—C25105.49 (18)O16—C42—H56109.2
O8—C27—C28109.37 (19)C41—C42—H56109.2
O9—C28—C27108.80 (19)H55—C42—H56107.9
O9—C29—C30108.8 (2)O16—C43—H57110.0
O10—C30—C29109.27 (19)C44—C43—H57110.0
O10—C31—C32112.7 (2)O16—C43—H58110.0
O11—C32—C31107.37 (19)C44—C43—H58110.0
O11—C33—C34112.8 (2)H57—C43—H58108.3
O12—C34—C33109.38 (19)O17—C44—H59110.1
O12—C35—C36108.10 (19)C43—C44—H59110.1
O8—C36—C35111.76 (19)O17—C44—H60110.1
O13—C37—C38113.0 (2)C43—C44—H60110.1
O14—C38—C37108.11 (18)H59—C44—H60108.4
O14—C39—C40113.3 (2)O17—C45—H61110.0
O15—C40—C39108.38 (19)C46—C45—H61110.0
O15—C41—C42108.18 (18)O17—C45—H62110.0
O16—C42—C41112.00 (19)C46—C45—H62110.0
O16—C43—C44108.68 (19)H61—C45—H62108.3
O17—C44—C43107.9 (2)O13—C46—H63109.9
O17—C45—C46108.6 (2)C45—C46—H63109.9
O13—C46—C45108.75 (19)O13—C46—H64109.9
O1—C17—H5110.5C45—C46—H64109.9
C18—C17—H5110.5H63—C46—H64108.3
C2—C1—C3—C41.9 (3)C36—O8—C27—C28156.54 (19)
S1—C1—C3—C4−177.16 (16)C29—O9—C28—C27174.85 (18)
C2—C1—C3—S2179.80 (16)O8—C27—C28—O9−66.3 (2)
S1—C1—C3—S20.7 (3)C28—O9—C29—C30−170.43 (19)
C6—C5—C7—C81.2 (3)C31—O10—C30—C29−168.56 (19)
S3—C5—C7—C8−178.97 (17)O9—C29—C30—O1071.8 (2)
C6—C5—C7—S4−179.64 (16)C30—O10—C31—C3285.3 (2)
S3—C5—C7—S40.2 (3)C33—O11—C32—C31−173.8 (2)
C10—C9—C11—C12−2.2 (3)O10—C31—C32—O1164.8 (3)
S5—C9—C11—C12178.91 (16)C32—O11—C33—C3487.5 (2)
C10—C9—C11—S6177.08 (16)C35—O12—C34—C33178.1 (2)
S5—C9—C11—S6−1.8 (3)O11—C33—C34—O1265.9 (3)
C14—C13—C15—C16−2.5 (3)C34—O12—C35—C36166.9 (2)
S7—C13—C15—C16176.80 (16)C27—O8—C36—C35−80.4 (2)
C14—C13—C15—S8179.67 (16)O12—C35—C36—O8−65.5 (3)
S7—C13—C15—S8−1.0 (3)C46—O13—C37—C38−82.9 (2)
C26—O1—C17—C18179.23 (18)C39—O14—C38—C37170.0 (2)
C19—O2—C18—C17174.47 (18)O13—C37—C38—O14−68.0 (3)
O1—C17—C18—O2−57.2 (2)C38—O14—C39—C40−87.2 (2)
C18—O2—C19—C20−177.03 (18)C41—O15—C40—C39−178.36 (19)
C21—O3—C20—C19165.03 (19)O14—C39—C40—O15−64.8 (3)
O2—C19—C20—O354.1 (2)C40—O15—C41—C42−165.94 (19)
C20—O3—C21—C22133.0 (2)C43—O16—C42—C4182.2 (2)
C23—O4—C22—C21−177.92 (19)O15—C41—C42—O1667.1 (2)
O3—C21—C22—O445.8 (2)C42—O16—C43—C44−156.26 (19)
C22—O4—C23—C24174.18 (19)C45—O17—C44—C43−175.73 (19)
C25—O5—C24—C23174.64 (19)O16—C43—C44—O1766.8 (2)
O4—C23—C24—O5−60.5 (2)C44—O17—C45—C46166.12 (19)
C24—O5—C25—C26−179.14 (18)C37—O13—C46—C45171.56 (19)
C17—O1—C26—C25−172.13 (18)O17—C45—C46—O13−71.7 (2)
O5—C25—C26—O156.7 (2)
D—H···AD—HH···AD···AD—H···A
O6—H1···O80.78 (3)1.96 (3)2.726 (3)171 (3)
O6—H2···O100.76 (3)2.13 (3)2.882 (2)173 (3)
O7—H3···O130.76 (3)2.04 (3)2.779 (2)164 (3)
O7—H4···O160.81 (3)1.94 (3)2.740 (2)170 (3)
Table 1

Hydrogen-bond geometry (Å, °)

D—H⋯AD—HH⋯AD⋯AD—H⋯A
O6—H1⋯O80.78 (3)1.96 (3)2.726 (3)171 (3)
O6—H2⋯O100.76 (3)2.13 (3)2.882 (2)173 (3)
O7—H3⋯O130.76 (3)2.04 (3)2.779 (2)164 (3)
O7—H4⋯O160.81 (3)1.94 (3)2.740 (2)170 (3)
  6 in total

Review 1.  Hydrogenases: hydrogen-activating enzymes.

Authors:  Michel Frey
Journal:  Chembiochem       Date:  2002-03-01       Impact factor: 3.164

2.  Biomimetic hydrogen evolution catalyzed by an iron carbonyl thiolate.

Authors:  F Gloaguen; J D Lawrence; T B Rauchfuss
Journal:  J Am Chem Soc       Date:  2001-09-26       Impact factor: 15.419

3.  A short history of SHELX.

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

4.  Desulfovibrio desulfuricans iron hydrogenase: the structure shows unusual coordination to an active site Fe binuclear center.

Authors:  Y Nicolet; C Piras; P Legrand; C E Hatchikian; J C Fontecilla-Camps
Journal:  Structure       Date:  1999-01-15       Impact factor: 5.006

Review 5.  The structure and mechanism of iron-hydrogenases.

Authors:  M W Adams
Journal:  Biochim Biophys Acta       Date:  1990-11-05

6.  X-ray crystal structure of the Fe-only hydrogenase (CpI) from Clostridium pasteurianum to 1.8 angstrom resolution.

Authors:  J W Peters; W N Lanzilotta; B J Lemon; L C Seefeldt
Journal:  Science       Date:  1998-12-04       Impact factor: 47.728
  6 in total
  1 in total

1.  Bis(triethyl-ammonium) bis-(μ-pyrazine-2,3-dithiol-ato)bis-(pyrazine-2,3-dithio-lato)diferrate(III) methanol disolvate.

Authors:  Toshiki Yamaguchi; Shigeyuki Masaoka; Ken Sakai
Journal:  Acta Crystallogr Sect E Struct Rep Online       Date:  2008-12-17
  1 in total

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