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The title complex, [ZnFe2(C5H5)2(C8H9N3S)2]·0.5C4H8O, is a Schiff base chelate. It consists of one zinc cation and two ligand anions, the cation being tetrahedrally coordinated by one N atom and one S atom from each ligands, thus forming two orthogonal five-membered chelate rings related to each other by the twofold rotation axis passing through Zn.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536804000923/na6282sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536804000923/na6282Isup2.hkl
Contains datablock I

CCDC reference: 236033

Key indicators

  • Single-crystal X-ray study
  • T = 293 K
  • Mean [sigma](C-C) = 0.015 Å
  • R factor = 0.057
  • wR factor = 0.194
  • Data-to-parameter ratio = 14.7

checkCIF/PLATON results

No syntax errors found



Alert level B PLAT415_ALERT_2_B Short Inter D-H..H-X H1 .. H12A = 1.91 Ang. PLAT415_ALERT_2_B Short Inter D-H..H-X H1 .. H12F = 2.08 Ang.
Alert level C RINTA01_ALERT_3_C The value of Rint is greater than 0.10 Rint given 0.133 PLAT020_ALERT_3_C The value of Rint is greater than 0.10 ......... 0.13 PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings Differ .... ? PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ? PLAT045_ALERT_1_C Calculated and Reported Z Differ by ............ 0.50 Ratio PLAT062_ALERT_4_C Rescale T(min) & T(max) by ..................... 0.98 PLAT076_ALERT_1_C Occupancy 0.50 less than 1.0 for Sp.pos . O1 PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density .... 3.03 PLAT127_ALERT_1_C Implicit Hall Symbol Inconsistent with Expl .... R-3c PLAT241_ALERT_2_C Check High U(eq) as Compared to Neighbors .... C3 PLAT242_ALERT_2_C Check Low U(eq) as Compared to Neighbors .... Fe1 PLAT242_ALERT_2_C Check Low U(eq) as Compared to Neighbors .... C15 PLAT301_ALERT_3_C Main Residue Disorder ......................... 6.00 Perc. PLAT309_ALERT_2_C Single Bonded Oxygen (C-O .GT. 1.3 Ang) ........ O1 PLAT341_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ... 15 PLAT420_ALERT_2_C D-H Without Acceptor N3 - H2 ... ? PLAT601_ALERT_2_C Structure Contains Solvent Accessible VOIDS of . 51.00 A   3
0 ALERT level A = In general: serious problem 2 ALERT level B = Potentially serious problem 17 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 5 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 9 ALERT type 2 Indicator that the structure model may be wrong or deficient 4 ALERT type 3 Indicator that the structure quality may be low 1 ALERT type 4 Improvement, methodology, query or suggestion

Computing details top

Data collection: SMART (Bruker, 1997); cell refinement: SMART; data reduction: SAINT (Bruker, 1997); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: SHELXTL (Bruker, 1997); software used to prepare material for publication: SHELXTL.

Bis(ferrocenyl methyl ketone thiosemicarbazone-κ2N,S)zinc tetrahydrofuran hemisolvate top
Crystal data top
[ZnFe2(C5H5)2(C8H9N3S)2]·0.5C4H8ODx = 1.465 Mg m3
Mr = 701.79Melting point > 573 K
Trigonal, R3cMo Kα radiation, λ = 0.71073 Å
Hall symbol: R-3cCell parameters from 25 reflections
a = 28.912 (17) ŵ = 1.81 mm1
c = 19.784 (17) ÅT = 293 K
V = 14322 (17) Å3Block, orange
Z = 180.30 × 0.25 × 0.20 mm
F(000) = 6480
Data collection top
Bruker SMART CCD area-detector
diffractometer
2823 independent reflections
Radiation source: fine-focus sealed tube1496 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.133
φ and ω scansθmax = 25.0°, θmin = 1.4°
Absorption correction: multi-scan
(SADABS; Bruker, 1997)
h = 2934
Tmin = 0.613, Tmax = 0.714k = 3433
19336 measured reflectionsl = 1723
Refinement top
Refinement on F227 restraints
Least-squares matrix: fullH-atom parameters constrained
R[F2 > 2σ(F2)] = 0.057 w = 1/[σ2(Fo2) + (0.084P)2]
where P = (Fo2 + 2Fc2)/3
wR(F2) = 0.194(Δ/σ)max = 0.001
S = 0.96Δρmax = 1.21 e Å3
2823 reflectionsΔρmin = 0.40 e Å3
192 parameters
Special details top

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)
Fe10.18215 (5)0.18690 (5)0.08669 (6)0.0440 (4)
Zn10.14007 (4)0.33330.08330.0350 (4)
S10.11352 (8)0.37230 (9)0.00270 (10)0.0448 (6)
N10.1693 (2)0.3086 (2)0.0038 (3)0.0342 (15)
N20.1657 (3)0.3266 (2)0.0608 (3)0.0377 (15)
N30.1342 (3)0.3694 (3)0.1264 (3)0.059 (2)
H10.12890.34960.16380.088*
H20.10890.37840.13170.088*
C10.1517 (5)0.1457 (4)0.0020 (6)0.072 (3)
H1A0.14600.16090.04330.087*
C20.1986 (4)0.1472 (4)0.0147 (6)0.072 (3)
H2A0.23100.16210.01310.086*
C30.1915 (4)0.1223 (4)0.0772 (7)0.084 (4)
H3A0.21830.11690.10080.101*
C40.1408 (5)0.1074 (4)0.1015 (6)0.085 (3)
H4A0.12490.08890.14400.102*
C50.1148 (4)0.1221 (4)0.0492 (7)0.081 (3)
H5A0.07830.11620.05020.097*
C60.2478 (3)0.2606 (3)0.0960 (4)0.046 (2)
H6A0.28170.27340.07220.055*
C70.2346 (4)0.2354 (4)0.1595 (4)0.055 (2)
H7A0.25760.22710.18720.066*
C80.1812 (4)0.2221 (3)0.1755 (4)0.051 (2)
H8A0.16160.20320.21630.061*
C90.1607 (3)0.2397 (3)0.1225 (4)0.0408 (19)
H9A0.12520.23610.12020.049*
C100.2031 (3)0.2647 (3)0.0722 (3)0.0346 (17)
C110.2000 (3)0.2879 (3)0.0086 (3)0.0355 (18)
C120.2335 (4)0.2882 (4)0.0496 (4)0.056 (2)
H12A0.23250.31030.08510.085*0.50
H12B0.21980.25250.06600.085*0.50
H12C0.26970.30220.03470.085*0.50
H12D0.24880.26630.03880.085*0.50
H12E0.26160.32410.05790.085*0.50
H12F0.21160.27440.08920.085*0.50
C130.1404 (3)0.3532 (3)0.0635 (4)0.043 (2)
C140.0242 (7)0.0871 (7)0.2264 (10)0.100 (8)0.50
H14A0.01750.06420.18740.120*0.50
H14B0.05550.09110.24970.120*0.50
C150.0330 (9)0.1424 (8)0.2040 (10)0.129 (10)0.50
H15A0.07040.16950.20800.155*0.50
H15B0.02190.14120.15750.155*0.50
O10.00000.1543 (6)0.25000.190 (13)0.50
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Fe10.0500 (8)0.0483 (8)0.0451 (7)0.0331 (6)0.0001 (6)0.0037 (6)
Zn10.0439 (6)0.0413 (8)0.0191 (6)0.0206 (4)0.0009 (3)0.0018 (5)
S10.0572 (13)0.0604 (14)0.0287 (10)0.0384 (12)0.0016 (9)0.0008 (9)
N10.045 (4)0.039 (4)0.019 (3)0.022 (3)0.007 (3)0.002 (3)
N20.053 (4)0.049 (4)0.019 (3)0.031 (4)0.000 (3)0.001 (3)
N30.098 (6)0.085 (6)0.024 (4)0.069 (5)0.003 (4)0.007 (3)
C10.088 (8)0.067 (7)0.067 (7)0.042 (7)0.019 (6)0.026 (6)
C20.071 (7)0.059 (7)0.094 (8)0.040 (6)0.007 (6)0.007 (6)
C30.071 (8)0.066 (7)0.140 (11)0.053 (6)0.003 (8)0.007 (7)
C40.100 (9)0.046 (6)0.111 (10)0.038 (7)0.027 (8)0.013 (6)
C50.057 (7)0.054 (7)0.134 (11)0.030 (6)0.019 (7)0.022 (7)
C60.046 (5)0.054 (5)0.038 (5)0.024 (4)0.003 (4)0.003 (4)
C70.068 (6)0.073 (6)0.037 (5)0.045 (5)0.014 (4)0.001 (4)
C80.067 (6)0.061 (6)0.029 (4)0.034 (5)0.005 (4)0.009 (4)
C90.051 (5)0.048 (5)0.032 (4)0.032 (4)0.004 (4)0.005 (4)
C100.042 (4)0.040 (4)0.024 (4)0.023 (4)0.002 (3)0.001 (3)
C110.050 (5)0.035 (4)0.022 (4)0.021 (4)0.004 (3)0.001 (3)
C120.074 (6)0.081 (7)0.030 (4)0.051 (6)0.008 (4)0.007 (4)
C130.059 (5)0.052 (5)0.023 (4)0.032 (5)0.005 (4)0.003 (4)
C140.105 (11)0.113 (11)0.100 (11)0.067 (9)0.012 (8)0.017 (8)
C150.119 (13)0.139 (13)0.123 (13)0.060 (9)0.013 (9)0.006 (9)
O10.195 (14)0.182 (15)0.198 (16)0.098 (7)0.007 (9)0.004 (4)
Geometric parameters (Å, º) top
Fe1—C42.012 (10)C4—C51.459 (15)
Fe1—C32.027 (9)C4—H4A0.9800
Fe1—C22.029 (10)C5—H5A0.9800
Fe1—C62.033 (8)C6—C71.406 (11)
Fe1—C102.037 (7)C6—C101.436 (10)
Fe1—C82.038 (8)C6—H6A0.9800
Fe1—C92.040 (7)C7—C81.428 (11)
Fe1—C52.050 (10)C7—H7A0.9800
Fe1—C72.053 (9)C8—C91.419 (10)
Fe1—C12.055 (10)C8—H8A0.9800
Zn1—N12.076 (6)C9—C101.458 (10)
Zn1—N1i2.076 (6)C9—H9A0.9800
Zn1—S1i2.295 (2)C10—C111.448 (9)
Zn1—S12.295 (2)C11—C121.501 (10)
S1—C131.748 (8)C12—H12A0.9600
N1—C111.300 (9)C12—H12B0.9600
N1—N21.402 (8)C12—H12C0.9600
N2—C131.301 (9)C12—H12D0.9600
N3—C131.372 (9)C12—H12E0.9600
N3—H10.8985C12—H12F0.9600
N3—H20.8973C14—C14ii1.531 (10)
C1—C21.376 (13)C14—C151.553 (9)
C1—C51.380 (14)C14—H14A0.9700
C1—H1A0.9800C14—H14B0.9700
C2—C31.394 (14)C15—O11.479 (6)
C2—H2A0.9800C15—H15A0.9700
C3—C41.393 (13)C15—H15B0.9700
C3—H3A0.9800O1—C15ii1.479 (6)
C4—Fe1—C340.4 (4)C3—C4—H4A126.7
C4—Fe1—C268.3 (5)C5—C4—H4A126.7
C3—Fe1—C240.2 (4)Fe1—C4—H4A126.7
C4—Fe1—C6153.5 (4)C1—C5—C4106.3 (9)
C3—Fe1—C6119.3 (4)C1—C5—Fe170.5 (6)
C2—Fe1—C6107.2 (4)C4—C5—Fe167.5 (6)
C4—Fe1—C10163.8 (4)C1—C5—H5A126.8
C3—Fe1—C10154.5 (4)C4—C5—H5A126.8
C2—Fe1—C10120.1 (4)Fe1—C5—H5A126.8
C6—Fe1—C1041.3 (3)C7—C6—C10108.4 (7)
C4—Fe1—C8107.2 (4)C7—C6—Fe170.6 (5)
C3—Fe1—C8125.6 (5)C10—C6—Fe169.5 (4)
C2—Fe1—C8162.4 (4)C7—C6—H6A125.8
C6—Fe1—C868.7 (3)C10—C6—H6A125.8
C10—Fe1—C868.9 (3)Fe1—C6—H6A125.8
C4—Fe1—C9125.1 (4)C6—C7—C8108.3 (7)
C3—Fe1—C9162.4 (4)C6—C7—Fe169.1 (5)
C2—Fe1—C9155.7 (4)C8—C7—Fe169.0 (5)
C6—Fe1—C970.0 (3)C6—C7—H7A125.8
C10—Fe1—C941.9 (3)C8—C7—H7A125.8
C8—Fe1—C940.7 (3)Fe1—C7—H7A125.8
C4—Fe1—C542.1 (4)C9—C8—C7109.2 (7)
C3—Fe1—C568.1 (4)C9—C8—Fe169.7 (4)
C2—Fe1—C567.3 (4)C7—C8—Fe170.1 (5)
C6—Fe1—C5162.4 (4)C9—C8—H8A125.4
C10—Fe1—C5125.5 (4)C7—C8—H8A125.4
C8—Fe1—C5121.6 (4)Fe1—C8—H8A125.4
C9—Fe1—C5107.7 (4)C8—C9—C10106.6 (7)
C4—Fe1—C7119.5 (4)C8—C9—Fe169.6 (5)
C3—Fe1—C7107.5 (4)C10—C9—Fe169.0 (4)
C2—Fe1—C7125.2 (4)C8—C9—H9A126.7
C6—Fe1—C740.3 (3)C10—C9—H9A126.7
C10—Fe1—C768.6 (3)Fe1—C9—H9A126.7
C8—Fe1—C740.8 (3)C6—C10—C11126.1 (7)
C9—Fe1—C769.1 (3)C6—C10—C9107.6 (6)
C5—Fe1—C7156.6 (5)C11—C10—C9126.3 (7)
C4—Fe1—C167.9 (5)C6—C10—Fe169.2 (4)
C3—Fe1—C166.6 (5)C11—C10—Fe1125.4 (5)
C2—Fe1—C139.4 (4)C9—C10—Fe169.1 (4)
C6—Fe1—C1126.1 (4)N1—C11—C10119.4 (6)
C10—Fe1—C1108.9 (4)N1—C11—C12121.9 (6)
C8—Fe1—C1156.5 (4)C10—C11—C12118.7 (7)
C9—Fe1—C1121.9 (4)C11—C12—H12A109.5
C5—Fe1—C139.3 (4)C11—C12—H12B109.5
C7—Fe1—C1162.0 (4)H12A—C12—H12B109.5
N1—Zn1—N1i109.2 (3)C11—C12—H12C109.5
N1—Zn1—S1i137.38 (17)H12A—C12—H12C109.5
N1i—Zn1—S1i86.31 (17)H12B—C12—H12C109.5
N1—Zn1—S186.31 (17)C11—C12—H12D109.5
N1i—Zn1—S1137.39 (17)H12A—C12—H12D141.1
S1i—Zn1—S1109.12 (12)H12B—C12—H12D56.3
C13—S1—Zn193.2 (3)H12C—C12—H12D56.3
C11—N1—N2115.6 (6)C11—C12—H12E109.5
C11—N1—Zn1126.3 (4)H12A—C12—H12E56.3
N2—N1—Zn1116.4 (4)H12B—C12—H12E141.1
C13—N2—N1115.2 (6)H12C—C12—H12E56.3
C13—N3—H1122.6H12D—C12—H12E109.5
C13—N3—H2117.9C11—C12—H12F109.5
H1—N3—H2100.6H12A—C12—H12F56.3
C2—C1—C5110.2 (11)H12B—C12—H12F56.3
C2—C1—Fe169.3 (6)H12C—C12—H12F141.1
C5—C1—Fe170.2 (6)H12D—C12—H12F109.5
C2—C1—H1A124.9H12E—C12—H12F109.5
C5—C1—H1A124.9N2—C13—N3116.5 (7)
Fe1—C1—H1A124.9N2—C13—S1128.8 (6)
C1—C2—C3108.0 (10)N3—C13—S1114.7 (6)
C1—C2—Fe171.3 (6)C14ii—C14—C15106.6 (5)
C3—C2—Fe169.8 (6)C14ii—C14—H14A110.4
C1—C2—H2A126.0C15—C14—H14A110.4
C3—C2—H2A126.0C14ii—C14—H14B110.4
Fe1—C2—H2A126.0C15—C14—H14B110.4
C4—C3—C2109.0 (10)H14A—C14—H14B108.6
C4—C3—Fe169.2 (5)O1—C15—C14105.8 (5)
C2—C3—Fe170.0 (6)O1—C15—H15A110.6
C4—C3—H3A125.5C14—C15—H15A110.6
C2—C3—H3A125.5O1—C15—H15B110.6
Fe1—C3—H3A125.5C14—C15—H15B110.6
C3—C4—C5106.4 (11)H15A—C15—H15B108.7
C3—C4—Fe170.4 (6)C15ii—O1—C15112.5 (7)
C5—C4—Fe170.4 (6)
N1—Zn1—S1—C132.0 (3)C1—Fe1—C3—C483.0 (8)
N1i—Zn1—S1—C13112.7 (4)C4—Fe1—C3—C2120.5 (10)
S1i—Zn1—S1—C13141.3 (3)C6—Fe1—C3—C282.0 (7)
N1i—Zn1—N1—C1129.6 (5)C10—Fe1—C3—C247.4 (12)
S1i—Zn1—N1—C1176.6 (7)C8—Fe1—C3—C2165.7 (6)
S1—Zn1—N1—C11169.0 (6)C9—Fe1—C3—C2159.9 (11)
N1i—Zn1—N1—N2135.0 (5)C5—Fe1—C3—C280.2 (7)
S1i—Zn1—N1—N2118.8 (4)C7—Fe1—C3—C2124.2 (7)
S1—Zn1—N1—N24.3 (5)C1—Fe1—C3—C237.5 (6)
C11—N1—N2—C13171.7 (7)C2—C3—C4—C52.7 (12)
Zn1—N1—N2—C135.5 (8)Fe1—C3—C4—C561.5 (7)
C4—Fe1—C1—C282.2 (7)C2—C3—C4—Fe158.9 (7)
C3—Fe1—C1—C238.3 (6)C2—Fe1—C4—C336.8 (7)
C6—Fe1—C1—C271.9 (8)C6—Fe1—C4—C348.4 (13)
C10—Fe1—C1—C2114.7 (7)C10—Fe1—C4—C3161.2 (12)
C8—Fe1—C1—C2164.8 (8)C8—Fe1—C4—C3125.1 (8)
C9—Fe1—C1—C2159.2 (6)C9—Fe1—C4—C3166.4 (7)
C5—Fe1—C1—C2121.9 (10)C5—Fe1—C4—C3116.5 (10)
C7—Fe1—C1—C235.9 (16)C7—Fe1—C4—C382.4 (8)
C4—Fe1—C1—C539.7 (6)C1—Fe1—C4—C379.3 (8)
C3—Fe1—C1—C583.6 (7)C3—Fe1—C4—C5116.5 (10)
C2—Fe1—C1—C5121.9 (10)C2—Fe1—C4—C579.7 (7)
C6—Fe1—C1—C5166.2 (6)C6—Fe1—C4—C5164.9 (8)
C10—Fe1—C1—C5123.4 (6)C10—Fe1—C4—C544.7 (18)
C8—Fe1—C1—C542.8 (13)C8—Fe1—C4—C5118.4 (7)
C9—Fe1—C1—C578.9 (7)C9—Fe1—C4—C577.1 (8)
C7—Fe1—C1—C5157.9 (11)C7—Fe1—C4—C5161.2 (6)
C5—C1—C2—C32.2 (12)C1—Fe1—C4—C537.1 (6)
Fe1—C1—C2—C360.5 (7)C2—C1—C5—C40.5 (12)
C5—C1—C2—Fe158.3 (7)Fe1—C1—C5—C458.3 (7)
C4—Fe1—C2—C181.3 (7)C2—C1—C5—Fe157.8 (7)
C3—Fe1—C2—C1118.2 (10)C3—C4—C5—C11.4 (12)
C6—Fe1—C2—C1126.5 (7)Fe1—C4—C5—C160.2 (7)
C10—Fe1—C2—C183.3 (7)C3—C4—C5—Fe161.6 (7)
C8—Fe1—C2—C1159.8 (11)C4—Fe1—C5—C1117.9 (9)
C9—Fe1—C2—C147.2 (13)C3—Fe1—C5—C179.3 (7)
C5—Fe1—C2—C135.6 (6)C2—Fe1—C5—C135.7 (6)
C7—Fe1—C2—C1167.2 (6)C6—Fe1—C5—C139.4 (15)
C4—Fe1—C2—C336.9 (7)C10—Fe1—C5—C176.0 (7)
C6—Fe1—C2—C3115.3 (7)C8—Fe1—C5—C1161.4 (6)
C10—Fe1—C2—C3158.5 (6)C9—Fe1—C5—C1119.0 (6)
C8—Fe1—C2—C341.6 (16)C7—Fe1—C5—C1162.9 (9)
C9—Fe1—C2—C3165.4 (8)C3—Fe1—C5—C438.7 (7)
C5—Fe1—C2—C382.5 (7)C2—Fe1—C5—C482.2 (7)
C7—Fe1—C2—C374.7 (8)C6—Fe1—C5—C4157.4 (11)
C1—Fe1—C2—C3118.2 (10)C10—Fe1—C5—C4166.1 (6)
C1—C2—C3—C43.0 (12)C8—Fe1—C5—C480.6 (7)
Fe1—C2—C3—C458.4 (7)C9—Fe1—C5—C4123.1 (6)
C1—C2—C3—Fe161.4 (7)C7—Fe1—C5—C445.0 (12)
C2—Fe1—C3—C4120.5 (10)C1—Fe1—C5—C4117.9 (9)
C6—Fe1—C3—C4157.5 (7)C4—Fe1—C6—C748.8 (11)
C10—Fe1—C3—C4168.0 (8)C3—Fe1—C6—C782.6 (7)
C8—Fe1—C3—C473.8 (9)C2—Fe1—C6—C7124.5 (6)
C9—Fe1—C3—C439.4 (17)C10—Fe1—C6—C7119.2 (7)
C5—Fe1—C3—C440.3 (8)C8—Fe1—C6—C737.3 (5)
C7—Fe1—C3—C4115.2 (8)
Symmetry codes: (i) xy+1/3, y+2/3, z+1/6; (ii) x, x+y, z+1/2.
 

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