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Each IrIII ion in the title compound, [Ir(C10H15)Cl2(H2O)], is six-coordinated by two chloride ions, one water mol­ecule and a penta­methyl­cyclo­penta­dienyl (Cp*) ligand in a three-legged piano-stool geometry, assuming that the Cp* ligand functions as a tridentate ligand. There is hydrogen bonding between the water H atoms and the Cl atoms of adjacent mol­ecules.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806035392/bv2032sup1.cif
Contains datablocks I, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536806035392/bv2032Isup2.hkl
Contains datablock I

CCDC reference: 624012

Key indicators

  • Single-crystal X-ray study
  • T = 293 K
  • Mean [sigma](C-C) = 0.015 Å
  • R factor = 0.037
  • wR factor = 0.083
  • Data-to-parameter ratio = 17.4

checkCIF/PLATON results

No syntax errors found



Alert level B PLAT416_ALERT_2_B Short Intra D-H..H-D H1A .. H1B .. 1.70 Ang.
Alert level C PLAT062_ALERT_4_C Rescale T(min) & T(max) by ..................... 0.83 PLAT125_ALERT_4_C No _symmetry_space_group_name_Hall Given ....... ? PLAT342_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ... 15
Alert level G ABSTM02_ALERT_3_G When printed, the submitted absorption T values will be replaced by the scaled T values. Since the ratio of scaled T's is identical to the ratio of reported T values, the scaling does not imply a change to the absorption corrections used in the study. Ratio of Tmax expected/reported 0.833 Tmax scaled 0.349 Tmin scaled 0.304 PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature 293 K PLAT200_ALERT_1_G Check the Reported _diffrn_ambient_temperature . 293 K
0 ALERT level A = In general: serious problem 1 ALERT level B = Potentially serious problem 3 ALERT level C = Check and explain 3 ALERT level G = General alerts; check 2 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 1 ALERT type 2 Indicator that the structure model may be wrong or deficient 2 ALERT type 3 Indicator that the structure quality may be low 2 ALERT type 4 Improvement, methodology, query or suggestion 0 ALERT type 5 Informative message, check

Computing details top

Data collection: SMART (Bruker, 1998); cell refinement: SMART; data reduction: SAINT-Plus (Bruker, 1998); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: SHELXTL (Bruker, 1998); software used to prepare material for publication: SHELXTL.

Aquadichloro(η5-pentamethylcyclopentadienyl)iridium(III) top
Crystal data top
[Ir(C10H15)Cl2(H2O)]F(000) = 784
Mr = 416.34Dx = 2.104 Mg m3
Monoclinic, P21/cMo Kα radiation, λ = 0.71073 Å
a = 8.723 (5) ÅCell parameters from 924 reflections
b = 7.853 (5) Åθ = 2.8–27.1°
c = 19.591 (12) ŵ = 10.53 mm1
β = 101.662 (8)°T = 293 K
V = 1314.3 (14) Å3Block, red
Z = 40.12 × 0.11 × 0.10 mm
Data collection top
Bruker SMART CCD area-detector
diffractometer
2303 independent reflections
Radiation source: fine-focus sealed tube2095 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.024
φ and ω scansθmax = 25.0°, θmin = 2.1°
Absorption correction: multi-scan
(SADABS; Bruker, 1998)
h = 106
Tmin = 0.365, Tmax = 0.419k = 89
5235 measured reflectionsl = 2223
Refinement top
Refinement on F2Primary atom site location: structure-invariant direct methods
Least-squares matrix: fullSecondary atom site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.037Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.083H-atom parameters constrained
S = 1.26 w = 1/[σ2(Fo2) + (13.7468P)2 + 14.5636P]
where P = (Fo2 + 2Fc2)/3
2303 reflections(Δ/σ)max < 0.001
132 parametersΔρmax = 1.37 e Å3
0 restraintsΔρmin = 1.42 e Å3
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*/Ueq
Ir10.20461 (4)0.05916 (4)0.399382 (18)0.03113 (13)
Cl40.3950 (3)0.1625 (3)0.39442 (15)0.0517 (7)
Cl50.0117 (3)0.1604 (3)0.40498 (14)0.0474 (6)
O10.2651 (10)0.0112 (11)0.5099 (4)0.068 (2)
H1A0.19350.03750.48050.081*
H1B0.33910.06660.53520.081*
C30.2144 (12)0.3282 (11)0.4063 (5)0.035 (2)
C40.2611 (16)0.4270 (15)0.4729 (6)0.060 (3)
H4A0.26880.54570.46240.090*
H4B0.36060.38690.49800.090*
H4C0.18370.41170.50100.090*
C50.0648 (12)0.1908 (12)0.3109 (4)0.037 (2)
C60.0592 (12)0.2786 (11)0.3769 (5)0.036 (2)
C70.3158 (12)0.2720 (13)0.3636 (5)0.040 (2)
C80.2224 (13)0.1879 (13)0.3039 (5)0.040 (2)
C90.0730 (15)0.1203 (15)0.2619 (6)0.062 (3)
H9A0.12440.20990.23260.093*
H9B0.14460.07180.28790.093*
H9C0.03920.03380.23370.093*
C100.4871 (14)0.312 (2)0.3723 (7)0.075 (4)
H10A0.49960.41740.34890.113*
H10B0.53850.22230.35260.113*
H10C0.53250.32330.42100.113*
C110.2847 (17)0.1157 (18)0.2445 (6)0.069 (4)
H11A0.20370.05230.21470.103*
H11B0.37110.04150.26220.103*
H11C0.31930.20660.21860.103*
C120.0845 (15)0.3186 (17)0.4029 (6)0.062 (3)
H12A0.06470.30440.45260.093*
H12B0.16700.24310.38170.093*
H12C0.11500.43410.39130.093*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Ir10.0359 (2)0.02371 (19)0.0320 (2)0.00030 (18)0.00266 (14)0.00026 (17)
Cl40.0477 (15)0.0376 (15)0.0672 (18)0.0110 (12)0.0054 (13)0.0030 (13)
Cl50.0493 (15)0.0388 (15)0.0536 (15)0.0092 (12)0.0088 (12)0.0012 (12)
O10.078 (6)0.065 (6)0.051 (5)0.012 (5)0.009 (4)0.009 (4)
C30.046 (6)0.022 (4)0.034 (5)0.002 (4)0.003 (4)0.010 (4)
C40.086 (9)0.034 (6)0.056 (7)0.007 (6)0.004 (6)0.012 (6)
C50.053 (6)0.026 (5)0.027 (4)0.001 (4)0.003 (4)0.010 (4)
C60.043 (6)0.019 (5)0.044 (5)0.005 (4)0.006 (4)0.011 (4)
C70.046 (6)0.034 (6)0.040 (5)0.003 (5)0.007 (5)0.009 (5)
C80.058 (7)0.034 (5)0.033 (5)0.009 (5)0.015 (5)0.008 (4)
C90.069 (8)0.048 (7)0.056 (7)0.007 (6)0.018 (6)0.003 (6)
C100.049 (7)0.097 (11)0.077 (9)0.007 (8)0.006 (7)0.036 (9)
C110.096 (10)0.069 (9)0.047 (7)0.018 (8)0.028 (7)0.004 (6)
C120.075 (9)0.055 (8)0.060 (7)0.028 (7)0.021 (6)0.024 (6)
Geometric parameters (Å, º) top
Ir1—C32.118 (9)C5—C61.474 (13)
Ir1—C72.122 (10)C5—C91.486 (14)
Ir1—C62.132 (9)C6—C121.479 (15)
Ir1—O12.156 (8)C7—C81.442 (14)
Ir1—C82.159 (9)C7—C101.503 (15)
Ir1—C52.169 (9)C8—C111.492 (14)
Ir1—Cl42.421 (3)C9—H9A0.9600
Ir1—Cl52.428 (3)C9—H9B0.9600
Ir1—H1A1.7822C9—H9C0.9600
O1—H1A0.8501C10—H10A0.9600
O1—H1B0.8500C10—H10B0.9600
C3—C71.407 (14)C10—H10C0.9600
C3—C61.414 (14)C11—H11A0.9600
C3—C41.502 (14)C11—H11B0.9600
C4—H4A0.9600C11—H11C0.9600
C4—H4B0.9600C12—H12A0.9600
C4—H4C0.9600C12—H12B0.9600
C5—C81.409 (14)C12—H12C0.9600
C3—Ir1—C738.8 (4)H4B—C4—H4C109.5
C3—Ir1—C638.9 (4)C8—C5—C6107.4 (8)
C7—Ir1—C665.6 (4)C8—C5—C9127.5 (10)
C3—Ir1—O196.4 (3)C6—C5—C9125.1 (10)
C7—Ir1—O1115.7 (4)C8—C5—Ir170.6 (5)
C6—Ir1—O1111.3 (4)C6—C5—Ir168.6 (5)
C3—Ir1—C865.1 (4)C9—C5—Ir1126.1 (7)
C7—Ir1—C839.4 (4)C3—C6—C5106.7 (9)
C6—Ir1—C865.6 (4)C3—C6—C12127.5 (10)
O1—Ir1—C8155.0 (4)C5—C6—C12125.6 (10)
C3—Ir1—C565.5 (4)C3—C6—Ir170.0 (5)
C7—Ir1—C565.2 (4)C5—C6—Ir171.3 (5)
C6—Ir1—C540.1 (4)C12—C6—Ir1127.6 (7)
O1—Ir1—C5150.4 (4)C3—C7—C8107.8 (9)
C8—Ir1—C538.0 (4)C3—C7—C10126.6 (10)
C3—Ir1—Cl4134.5 (3)C8—C7—C10125.1 (10)
C7—Ir1—Cl4100.9 (3)C3—C7—Ir170.5 (5)
C6—Ir1—Cl4163.1 (3)C8—C7—Ir171.7 (6)
O1—Ir1—Cl483.3 (3)C10—C7—Ir1129.7 (8)
C8—Ir1—Cl497.6 (3)C5—C8—C7108.4 (8)
C5—Ir1—Cl4126.2 (3)C5—C8—C11126.8 (10)
C3—Ir1—Cl5136.5 (3)C7—C8—C11124.8 (11)
C7—Ir1—Cl5160.4 (3)C5—C8—Ir171.4 (5)
C6—Ir1—Cl5101.2 (3)C7—C8—Ir168.9 (5)
O1—Ir1—Cl582.0 (2)C11—C8—Ir1126.8 (8)
C8—Ir1—Cl5122.9 (3)C5—C9—H9A109.5
C5—Ir1—Cl595.3 (3)C5—C9—H9B109.5
Cl4—Ir1—Cl588.76 (10)H9A—C9—H9B109.5
C3—Ir1—H1A112.1C5—C9—H9C109.5
C7—Ir1—H1A137.9H9A—C9—H9C109.5
C6—Ir1—H1A113.0H9B—C9—H9C109.5
O1—Ir1—H1A22.5C7—C10—H10A109.5
C8—Ir1—H1A177.1C7—C10—H10B109.5
C5—Ir1—H1A142.4H10A—C10—H10B109.5
Cl4—Ir1—H1A83.8C7—C10—H10C109.5
Cl5—Ir1—H1A59.6H10A—C10—H10C109.5
Ir1—O1—H1A53.2H10B—C10—H10C109.5
Ir1—O1—H1B120.0C8—C11—H11A109.5
H1A—O1—H1B173.2C8—C11—H11B109.5
C7—C3—C6109.6 (9)H11A—C11—H11B109.5
C7—C3—C4125.9 (10)C8—C11—H11C109.5
C6—C3—C4124.5 (10)H11A—C11—H11C109.5
C7—C3—Ir170.8 (6)H11B—C11—H11C109.5
C6—C3—Ir171.1 (5)C6—C12—H12A109.5
C4—C3—Ir1124.9 (7)C6—C12—H12B109.5
C3—C4—H4A109.5H12A—C12—H12B109.5
C3—C4—H4B109.5C6—C12—H12C109.5
H4A—C4—H4B109.5H12A—C12—H12C109.5
C3—C4—H4C109.5H12B—C12—H12C109.5
H4A—C4—H4C109.5
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O1—H1A···Cl50.852.173.015 (9)180
O1—H1B···Cl4i0.852.563.387 (9)164
Symmetry code: (i) x+1, y, z+1.
 

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