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In the title compound, [In{W(C5H5)(CO)3}2(C5H5N)Cl], the In atom is coordinated by two Cp(CO)3W fragments, a Cl ligand and a pyridine mol­ecule in a distorted tetra­hedral environment. The In—W bond distances are 2.8445 (8) and 2.8716 (9) Å.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536805011992/ob6502sup1.cif
Contains datablocks General, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536805011992/ob6502Isup2.hkl
Contains datablock I

CCDC reference: 265986

Key indicators

  • Single-crystal X-ray study
  • T = 203 K
  • Mean [sigma](C-C) = 0.020 Å
  • R factor = 0.052
  • wR factor = 0.094
  • Data-to-parameter ratio = 18.0

checkCIF/PLATON results

No syntax errors found



Alert level C PLAT213_ALERT_2_C Atom C15 has ADP max/min Ratio ............. 3.40 prolat PLAT213_ALERT_2_C Atom C16 has ADP max/min Ratio ............. 4.00 prolat PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C15 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for W2 PLAT342_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ... 20
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 5 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 4 ALERT type 2 Indicator that the structure model may be wrong or deficient 1 ALERT type 3 Indicator that the structure quality may be low 0 ALERT type 4 Improvement, methodology, query or suggestion

Computing details top

Data collection: CrystalClear (Rigaku, 2001); cell refinement: CrystalClear; data reduction: TEXSAN (Molecular Structure Corporation, 2000); program(s) used to solve structure: DIRDIF94 (Beurskens et al., 1994); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEPII (Johnson, 1976); software used to prepare material for publication: TEXSAN.

(I) top
Crystal data top
[In{W(C5H5)(CO)3}2(C5H5N)Cl]Z = 2
Mr = 895.33F(000) = 820.00
Triclinic, P1Dx = 2.577 Mg m3
Hall symbol: -P 1Mo Kα radiation, λ = 0.7107 Å
a = 8.171 (2) ÅCell parameters from 4130 reflections
b = 8.774 (2) Åθ = 4.0–27.5°
c = 16.385 (4) ŵ = 11.10 mm1
α = 93.826 (6)°T = 203 K
β = 94.393 (6)°Chip, pale yellow
γ = 98.725 (6)°0.10 × 0.05 × 0.02 mm
V = 1154.0 (5) Å3
Data collection top
Rigaku/MSC Mercury CCD
diffractometer
3922 reflections with I > 2σ(I)
Detector resolution: 14.62 pixels mm-1Rint = 0.043
ω scansθmax = 27.5°
Absorption correction: multi-scan
(Jacobson, 1998)
h = 109
Tmin = 0.523, Tmax = 0.801k = 119
11515 measured reflectionsl = 2121
5204 independent reflections
Refinement top
Refinement on F2H-atom parameters not refined
R[F2 > 2σ(F2)] = 0.052 w = 1/[σ2(Fo2) + (0.0303P)2]
where P = (Fo2 + 2Fc2)/3
wR(F2) = 0.094(Δ/σ)max = 0.001
S = 1.05Δρmax = 1.47 e Å3
5204 reflectionsΔρmin = 1.00 e Å3
289 parameters
Special details top

Refinement. Refinement was carried out using all reflections. The weighted R-factor (wR) and goodness of fit (S) are based on F2. R-factor (gt) are based on F. The threshold expression of F2 > 2.0 σ(F2) is used only for calculating R-factor (gt).

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
W11.00894 (5)1.17297 (5)0.21996 (3)0.0258 (1)
W20.70598 (5)0.72759 (5)0.36506 (3)0.0256 (1)
In10.88330 (9)0.85630 (8)0.23457 (4)0.0235 (2)
Cl11.1026 (4)0.7033 (3)0.2034 (2)0.0365 (6)
O11.121 (1)0.9805 (10)0.0723 (5)0.052 (2)
O20.925 (1)1.3693 (9)0.0749 (5)0.046 (2)
O30.6226 (10)1.1324 (10)0.2061 (6)0.047 (2)
O41.0833 (10)0.794 (1)0.4244 (5)0.050 (2)
O50.636 (1)0.492 (1)0.2107 (6)0.060 (3)
O60.746 (2)0.412 (1)0.4350 (8)0.085 (4)
N10.719 (1)0.7740 (10)0.1145 (5)0.029 (2)
C11.282 (2)1.224 (2)0.2857 (8)0.045 (3)
C21.227 (2)1.366 (1)0.2769 (8)0.041 (3)
C31.089 (2)1.370 (1)0.3239 (7)0.037 (3)
C41.058 (1)1.229 (2)0.3606 (6)0.041 (3)
C51.178 (2)1.141 (1)0.3361 (8)0.050 (4)
C61.072 (1)1.045 (1)0.1260 (7)0.033 (3)
C70.958 (1)1.298 (1)0.1274 (7)0.032 (2)
C80.765 (1)1.142 (1)0.2095 (7)0.029 (2)
C90.773 (2)0.706 (1)0.0494 (8)0.042 (3)
C100.679 (2)0.662 (2)0.0231 (8)0.052 (4)
C110.520 (2)0.697 (2)0.0302 (8)0.057 (4)
C120.460 (2)0.766 (2)0.0363 (10)0.062 (4)
C130.559 (2)0.801 (2)0.1083 (8)0.048 (3)
C140.597 (2)0.963 (2)0.3795 (8)0.049 (3)
C150.469 (2)0.845 (2)0.3468 (8)0.057 (4)
C160.445 (1)0.739 (2)0.407 (1)0.053 (4)
C170.558 (2)0.791 (2)0.4753 (8)0.048 (3)
C180.650 (2)0.928 (1)0.4557 (8)0.043 (3)
C190.945 (1)0.767 (1)0.3987 (7)0.031 (2)
C200.667 (1)0.583 (1)0.2663 (7)0.034 (3)
C210.734 (2)0.527 (2)0.4097 (9)0.053 (4)
H11.37681.18960.26100.0450*
H21.27331.44720.24390.0405*
H31.02661.45420.32960.0367*
H40.97121.19920.39600.0408*
H51.18681.03820.35240.0500*
H60.88630.68490.05400.0421*
H70.72360.60820.06840.0517*
H80.45320.67330.08210.0570*
H90.34580.78930.03260.0625*
H100.51580.84660.15620.0483*
H110.64221.05350.35200.0494*
H120.40940.83760.29320.0574*
H130.36470.64580.40150.0529*
H140.57030.74010.52640.0483*
H150.73860.98890.49180.0428*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
W10.0268 (2)0.0232 (2)0.0282 (2)0.0067 (2)0.0010 (2)0.0030 (2)
W20.0195 (2)0.0330 (3)0.0246 (2)0.0043 (2)0.0044 (2)0.0003 (2)
In10.0233 (4)0.0232 (4)0.0241 (4)0.0049 (3)0.0010 (3)0.0014 (3)
Cl10.037 (2)0.034 (1)0.043 (2)0.017 (1)0.007 (1)0.006 (1)
O10.082 (7)0.039 (5)0.039 (5)0.012 (5)0.028 (5)0.006 (4)
O20.060 (6)0.035 (5)0.046 (5)0.018 (4)0.002 (4)0.016 (4)
O30.030 (5)0.044 (5)0.071 (6)0.013 (4)0.005 (4)0.021 (5)
O40.020 (4)0.079 (7)0.051 (5)0.008 (4)0.001 (4)0.010 (5)
O50.089 (8)0.039 (5)0.045 (5)0.013 (5)0.010 (5)0.008 (5)
O60.098 (9)0.069 (7)0.106 (9)0.032 (7)0.056 (7)0.057 (7)
N10.035 (5)0.026 (5)0.024 (5)0.004 (4)0.005 (4)0.003 (4)
C10.034 (7)0.053 (8)0.045 (7)0.008 (6)0.006 (6)0.008 (6)
C20.038 (7)0.035 (7)0.043 (7)0.005 (5)0.002 (5)0.002 (6)
C30.048 (7)0.029 (6)0.032 (6)0.009 (5)0.003 (5)0.005 (5)
C40.036 (6)0.065 (9)0.016 (5)0.005 (6)0.001 (5)0.003 (6)
C50.058 (9)0.036 (7)0.052 (8)0.010 (6)0.026 (7)0.005 (6)
C60.032 (6)0.031 (6)0.040 (7)0.005 (5)0.009 (5)0.022 (5)
C70.049 (7)0.016 (5)0.031 (6)0.007 (5)0.000 (5)0.003 (5)
C80.025 (5)0.031 (6)0.035 (6)0.008 (5)0.004 (5)0.016 (5)
C90.046 (7)0.035 (7)0.041 (7)0.012 (6)0.011 (6)0.011 (6)
C100.064 (9)0.051 (8)0.030 (7)0.017 (7)0.014 (6)0.002 (6)
C110.07 (1)0.060 (9)0.035 (7)0.002 (8)0.017 (7)0.008 (7)
C120.060 (9)0.062 (10)0.064 (10)0.021 (8)0.018 (8)0.002 (8)
C130.056 (8)0.044 (7)0.043 (7)0.014 (6)0.010 (6)0.014 (6)
C140.050 (8)0.067 (9)0.040 (7)0.033 (7)0.012 (6)0.004 (7)
C150.043 (8)0.10 (1)0.042 (8)0.054 (8)0.014 (6)0.017 (8)
C160.015 (5)0.054 (8)0.09 (1)0.009 (5)0.024 (6)0.007 (8)
C170.038 (7)0.067 (9)0.039 (7)0.010 (6)0.019 (6)0.016 (7)
C180.040 (7)0.047 (8)0.037 (7)0.002 (6)0.004 (5)0.018 (6)
C190.028 (6)0.036 (6)0.032 (6)0.007 (5)0.011 (5)0.005 (5)
C200.043 (7)0.020 (5)0.039 (7)0.002 (5)0.012 (5)0.005 (5)
C210.050 (8)0.057 (9)0.059 (9)0.001 (7)0.032 (7)0.030 (7)
Geometric parameters (Å, º) top
W1—In12.8445 (8)C1—C51.39 (2)
W1—C12.37 (1)C1—H10.977
W1—C22.35 (1)C2—C31.41 (2)
W1—C32.32 (1)C2—H20.974
W1—C42.32 (1)C3—C41.41 (2)
W1—C52.32 (1)C3—H30.966
W1—C61.99 (1)C4—C51.40 (2)
W1—C71.98 (1)C4—H40.966
W1—C81.96 (1)C5—H50.971
W2—In12.8716 (9)C9—C101.36 (2)
W2—C142.37 (2)C9—H60.972
W2—C152.33 (2)C10—C111.37 (2)
W2—C162.30 (1)C10—H70.980
W2—C172.33 (1)C11—C121.38 (2)
W2—C182.35 (1)C11—H80.968
W2—C191.96 (1)C12—C131.37 (2)
W2—C201.96 (1)C12—H90.979
W2—C211.99 (2)C13—H100.972
In1—Cl12.460 (3)C14—C151.40 (2)
In1—N12.303 (8)C14—C181.36 (2)
O1—C61.15 (2)C14—H110.979
O2—C71.14 (1)C15—C161.41 (2)
O3—C81.15 (1)C15—H120.965
O4—C191.16 (1)C16—C171.40 (2)
O5—C201.16 (1)C16—H130.963
O6—C211.13 (2)C17—C181.39 (2)
N1—C91.32 (2)C17—H140.978
N1—C131.36 (2)C18—H150.969
C1—C21.40 (2)
W1···In12.8445 (8)O4···O6vii3.37 (2)
W2···In12.8716 (9)O4···C18viii3.42 (1)
Cl1···C2i3.53 (1)O4···C15vi3.47 (2)
Cl1···O2i3.541 (8)O5···C11ix3.35 (2)
O1···O1ii3.04 (2)O5···C8i3.39 (2)
O1···C6ii3.48 (1)O6···C17x3.33 (2)
O1···C10ii3.48 (2)O6···C16x3.37 (2)
O1···C9ii3.55 (2)O6···C4i3.47 (2)
O2···C9iii3.41 (2)O6···C3i3.51 (2)
O2···C9ii3.43 (2)C5···C17viii3.59 (2)
O2···C10ii3.46 (2)C7···C10ii3.52 (2)
O2···C12iv3.51 (2)C10···C11ix3.51 (2)
O3···O5iii3.14 (1)C14···C17xi3.55 (2)
O3···C1v3.34 (2)C17···C18xi3.39 (2)
O3···C11iv3.54 (2)C18···C18xi3.31 (3)
O4···C16vi3.10 (1)
In1—W1—C1107.5 (3)W1—C1—C271.9 (7)
In1—W1—C2139.8 (3)W1—C1—C570.9 (7)
In1—W1—C3128.3 (3)W1—C1—H1122.5
In1—W1—C493.3 (3)C2—C1—C5107 (1)
In1—W1—C582.8 (3)C2—C1—H1126.3
In1—W1—C670.8 (3)C5—C1—H1126.4
In1—W1—C7126.9 (3)W1—C2—C173.5 (7)
In1—W1—C870.5 (3)W1—C2—C371.4 (6)
C1—W1—C234.5 (5)W1—C2—H2120.3
C1—W1—C358.0 (5)C1—C2—C3107 (1)
C1—W1—C458.4 (4)C1—C2—H2126.3
C1—W1—C534.5 (5)C3—C2—H2125.8
C1—W1—C693.9 (5)W1—C3—C273.3 (6)
C1—W1—C7117.4 (5)W1—C3—C472.0 (6)
C1—W1—C8158.0 (5)W1—C3—H3120.3
C2—W1—C335.2 (4)C2—C3—C4108 (1)
C2—W1—C458.7 (4)C2—C3—H3125.8
C2—W1—C557.6 (4)C4—C3—H3125.9
C2—W1—C6113.1 (4)W1—C4—C372.7 (6)
C2—W1—C791.9 (4)W1—C4—C572.7 (7)
C2—W1—C8137.0 (4)W1—C4—H4120.1
C3—W1—C435.3 (4)C3—C4—C5106 (1)
C3—W1—C557.9 (4)C3—C4—H4126.5
C3—W1—C6148.2 (4)C5—C4—H4127.1
C3—W1—C799.9 (4)W1—C5—C174.6 (8)
C3—W1—C8105.1 (4)W1—C5—C472.2 (7)
C4—W1—C535.1 (5)W1—C5—H5120.1
C4—W1—C6143.1 (5)C1—C5—C4110 (1)
C4—W1—C7133.5 (5)C1—C5—H5125.2
C4—W1—C899.6 (4)C4—C5—H5124.7
C5—W1—C6108.3 (5)W1—C6—O1174.0 (9)
C5—W1—C7149.3 (4)W1—C7—O2178 (1)
C5—W1—C8126.2 (5)W1—C8—O3176.0 (9)
C6—W1—C779.1 (5)N1—C9—C10124 (1)
C6—W1—C8105.5 (4)N1—C9—H6117.6
C7—W1—C877.2 (5)C10—C9—H6118.1
In1—W2—C1487.2 (3)C9—C10—C11118 (1)
In1—W2—C1598.6 (4)C9—C10—H7120.5
In1—W2—C16133.7 (4)C11—C10—H7121.5
In1—W2—C17143.2 (4)C10—C11—C12119 (1)
In1—W2—C18109.7 (3)C10—C11—H8119.7
In1—W2—C1970.3 (3)C12—C11—H8120.8
In1—W2—C2069.5 (3)C11—C12—C13119 (1)
In1—W2—C21124.4 (4)C11—C12—H9120.4
C14—W2—C1534.5 (5)C13—C12—H9120.2
C14—W2—C1657.5 (5)N1—C13—C12121 (1)
C14—W2—C1757.3 (5)N1—C13—H10118.8
C14—W2—C1833.5 (4)C12—C13—H10119.8
C14—W2—C19109.4 (5)W2—C14—C1571.3 (9)
C14—W2—C20124.7 (5)W2—C14—C1872.3 (9)
C14—W2—C21147.9 (5)W2—C14—H11121.6
C15—W2—C1635.3 (5)C15—C14—C18108 (1)
C15—W2—C1758.5 (5)C15—C14—H11126.0
C15—W2—C1856.9 (4)C18—C14—H11125.8
C15—W2—C19143.9 (5)W2—C15—C1474.2 (9)
C15—W2—C2098.7 (5)W2—C15—C1671.1 (8)
C15—W2—C21130.3 (6)W2—C15—H12119.7
C16—W2—C1735.2 (5)C14—C15—C16106 (1)
C16—W2—C1857.2 (4)C14—C15—H12127.0
C16—W2—C19145.1 (5)C16—C15—H12126.3
C16—W2—C20104.7 (5)W2—C16—C1573.6 (8)
C16—W2—C2196.8 (6)W2—C16—C1773.5 (7)
C17—W2—C1834.5 (5)W2—C16—H13118.7
C17—W2—C19109.9 (4)C15—C16—C17108 (1)
C17—W2—C20137.0 (5)C15—C16—H13125.3
C17—W2—C2190.6 (6)C17—C16—H13126.1
C18—W2—C1993.4 (4)W2—C17—C1671.3 (8)
C18—W2—C20155.6 (5)W2—C17—C1873.4 (8)
C18—W2—C21118.2 (5)W2—C17—H14120.2
C19—W2—C20108.4 (5)C16—C17—C18106 (1)
C19—W2—C2179.9 (5)C16—C17—H14126.8
C20—W2—C2177.4 (5)C18—C17—H14127.2
W1—In1—W2127.38 (3)W2—C18—C1474.2 (8)
W1—In1—Cl1108.04 (7)W2—C18—C1772.1 (8)
W1—In1—N1105.5 (2)W2—C18—H15120.3
W2—In1—Cl1109.50 (7)C14—C18—C17110 (1)
W2—In1—N1106.5 (2)C14—C18—H15125.5
Cl1—In1—N195.0 (2)C17—C18—H15124.0
In1—N1—C9123.8 (8)W2—C19—O4174.8 (10)
In1—N1—C13118.7 (7)W2—C20—O5175 (1)
C9—N1—C13117.4 (10)W2—C21—O6178 (1)
W1—In1—W2—C1980.3 (4)Cl1—In1—W1—C7102.9 (4)
W1—In1—W2—C20160.3 (4)Cl1—In1—W1—C8158.8 (3)
W1—In1—W2—C21142.3 (5)Cl1—In1—N1—C916.2 (9)
W1—In1—N1—C994.0 (9)Cl1—In1—N1—C13166.1 (8)
W1—In1—N1—C1383.7 (8)N1—In1—W1—C657.0 (4)
W2—In1—W1—C6177.4 (3)N1—In1—W1—C72.2 (5)
W2—In1—W1—C7123.5 (4)N1—In1—W1—C858.2 (4)
W2—In1—W1—C867.5 (3)N1—In1—W2—C19154.5 (4)
W2—In1—N1—C9128.3 (8)N1—In1—W2—C2035.1 (5)
W2—In1—N1—C1354.0 (9)N1—In1—W2—C2192.5 (5)
Cl1—In1—W1—C643.7 (4)N1—C13—C12—C112 (2)
Symmetry codes: (i) x, y1, z; (ii) x+2, y+2, z; (iii) x, y+1, z; (iv) x+1, y+2, z; (v) x1, y, z; (vi) x+1, y, z; (vii) x+2, y+1, z+1; (viii) x+2, y+2, z+1; (ix) x+1, y+1, z; (x) x+1, y+1, z+1; (xi) x+1, y+2, z+1.
 

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