metal-organic compounds
In the title compound, [PtI2(C9H21P)2], the PtII atom occupies an inversion centre and Ci molecular symmetry results, with trans arrangements of iodo and of triisopropylphosphino ligands completing a square-planar coordination. The crystal packing reveals weak C—HI interactions.
Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806030996/kp2046sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536806030996/kp2046Isup2.hkl |
CCDC reference: 621398
Key indicators
- Single-crystal X-ray study
- T = 173 K
- Mean (C-C) = 0.005 Å
- R factor = 0.021
- wR factor = 0.025
- Data-to-parameter ratio = 28.3
checkCIF/PLATON results
No syntax errors found
Alert level B PLAT232_ALERT_2_B Hirshfeld Test Diff (M-X) Pt1 - I1 .. 20.85 su
0 ALERT level A = In general: serious problem 1 ALERT level B = Potentially serious problem 0 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 1 ALERT type 2 Indicator that the structure model may be wrong or deficient 0 ALERT type 3 Indicator that the structure quality may be low 0 ALERT type 4 Improvement, methodology, query or suggestion 0 ALERT type 5 Informative message, check
Computing details top
Data collection: COLLECT (Nonius, 1997-2001).; cell refinement: DENZO/SCALEPACK (Otwinowski & Minor, 1997); data reduction: DENZO/SCALEPACK; program(s) used to solve structure: SIR92 (Altomare et al., 1994); program(s) used to refine structure: CRYSTALS (Betteridge et al., 2003); molecular graphics: ORTEP-3 (Farrugia, 1997); software used to prepare material for publication: CRYSTALS.
trans-Diiodobis(triisopropylphosphino)platinum(II) top
Crystal data top
[PtI2(C9H21P)2] | F(000) = 728 |
Mr = 769.38 | Dx = 2.068 Mg m−3 |
Monoclinic, P21/c | Mo Kα radiation, λ = 0.71073 Å |
Hall symbol: -P 2ybc | Cell parameters from 7093 reflections |
a = 8.0337 (1) Å | θ = 3–30° |
b = 9.2664 (1) Å | µ = 8.31 mm−1 |
c = 16.6207 (2) Å | T = 173 K |
β = 93.2395 (8)° | Plate, orange |
V = 1235.33 (3) Å3 | 0.22 × 0.20 × 0.10 mm |
Z = 2 |
Data collection top
Nonius KappaCCD diffractometer | 3028 reflections with I > 3σ(I) |
Graphite monochromator | Rint = 0.032 |
φ and ω scans | θmax = 30.0°, θmin = 3.3° |
Absorption correction: multi-scan DENZO/SCALEPACK (Otwinowski & Minor, 1997) | h = −11→11 |
Tmin = 0.19, Tmax = 0.44 | k = −12→13 |
13720 measured reflections | l = −23→23 |
3616 independent reflections |
Refinement top
Refinement on F | Primary atom site location: structure-invariant direct methods |
Least-squares matrix: full | Hydrogen site location: inferred from neighbouring sites |
R[F2 > 2σ(F2)] = 0.021 | H-atom parameters constrained |
wR(F2) = 0.025 | w = [1-(Fo-Fc)2/36σ2(F)]2/[0.408To(x) + 0.241T1(x) + 0.196T2(x)]
where Ti are the Chebychev polynomials and x = Fc/Fmax (Prince, 1982; Watkin, 1994) |
S = 1.03 | (Δ/σ)max = 0.000192 |
3028 reflections | Δρmax = 0.78 e Å−3 |
107 parameters | Δρmin = −1.84 e Å−3 |
0 restraints |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
x | y | z | Uiso*/Ueq | ||
Pt1 | 0.0000 | 0.0000 | 0.0000 | 0.0170 | |
I1 | 0.08398 (3) | 0.22618 (2) | 0.087214 (13) | 0.0361 | |
P1 | −0.13494 (8) | 0.15683 (8) | −0.09604 (4) | 0.0180 | |
C1 | 0.0194 (4) | 0.2310 (3) | −0.16425 (17) | 0.0241 | |
C2 | 0.1436 (4) | 0.3380 (4) | −0.1242 (2) | 0.0370 | |
C3 | 0.1107 (4) | 0.1069 (4) | −0.2026 (2) | 0.0337 | |
C4 | −0.2366 (4) | 0.3173 (3) | −0.05228 (19) | 0.0243 | |
C5 | −0.3265 (4) | 0.4177 (4) | −0.1133 (2) | 0.0332 | |
C6 | −0.3499 (5) | 0.2785 (4) | 0.0155 (2) | 0.0387 | |
C7 | −0.2892 (4) | 0.0694 (3) | −0.16806 (19) | 0.0264 | |
C8 | −0.3391 (5) | 0.1501 (4) | −0.2464 (2) | 0.0411 | |
C9 | −0.4436 (5) | 0.0205 (5) | −0.1253 (3) | 0.0438 | |
H11 | −0.0413 | 0.2823 | −0.2066 | 0.0276* | |
H21 | 0.2191 | 0.3725 | −0.1625 | 0.0437* | |
H22 | 0.0840 | 0.4179 | −0.1030 | 0.0437* | |
H23 | 0.2053 | 0.2897 | −0.0810 | 0.0437* | |
H31 | 0.1906 | 0.1441 | −0.2380 | 0.0411* | |
H32 | 0.0312 | 0.0479 | −0.2327 | 0.0411* | |
H33 | 0.1669 | 0.0501 | −0.1612 | 0.0411* | |
H41 | −0.1484 | 0.3739 | −0.0269 | 0.0311* | |
H51 | −0.3760 | 0.4961 | −0.0855 | 0.0415* | |
H52 | −0.2480 | 0.4550 | −0.1494 | 0.0415* | |
H53 | −0.4120 | 0.3650 | −0.1434 | 0.0415* | |
H61 | −0.3996 | 0.3646 | 0.0355 | 0.0483* | |
H62 | −0.4359 | 0.2146 | −0.0053 | 0.0483* | |
H63 | −0.2860 | 0.2318 | 0.0585 | 0.0483* | |
H71 | −0.2370 | −0.0182 | −0.1843 | 0.0341* | |
H81 | −0.4188 | 0.0944 | −0.2784 | 0.0518* | |
H82 | −0.3870 | 0.2417 | −0.2339 | 0.0518* | |
H83 | −0.2413 | 0.1649 | −0.2759 | 0.0518* | |
H91 | −0.5218 | −0.0243 | −0.1633 | 0.0572* | |
H92 | −0.4944 | 0.1030 | −0.1020 | 0.0572* | |
H93 | −0.4112 | −0.0472 | −0.0837 | 0.0572* |
Atomic displacement parameters (Å2) top
U11 | U22 | U33 | U12 | U13 | U23 | |
Pt1 | 0.02293 (7) | 0.01403 (7) | 0.01399 (7) | −0.00112 (5) | 0.00021 (5) | −0.00031 (4) |
I1 | 0.05880 (14) | 0.01869 (9) | 0.02881 (11) | 0.00093 (9) | −0.01575 (9) | −0.00483 (7) |
P1 | 0.0192 (3) | 0.0174 (3) | 0.0174 (3) | −0.0005 (2) | 0.0010 (2) | 0.0010 (2) |
C1 | 0.0244 (12) | 0.0257 (13) | 0.0223 (13) | 0.0006 (10) | 0.0017 (10) | 0.0084 (10) |
C2 | 0.0316 (15) | 0.0373 (18) | 0.0423 (19) | −0.0091 (14) | 0.0050 (14) | 0.0043 (15) |
C3 | 0.0331 (15) | 0.0388 (18) | 0.0303 (16) | 0.0068 (14) | 0.0120 (12) | 0.0044 (13) |
C4 | 0.0234 (12) | 0.0215 (12) | 0.0284 (14) | 0.0038 (10) | 0.0032 (10) | −0.0008 (11) |
C5 | 0.0304 (15) | 0.0241 (15) | 0.0448 (19) | 0.0082 (12) | 0.0006 (13) | 0.0039 (13) |
C6 | 0.0372 (16) | 0.0425 (19) | 0.0377 (18) | 0.0025 (15) | 0.0150 (14) | −0.0022 (15) |
C7 | 0.0247 (13) | 0.0262 (14) | 0.0272 (14) | −0.0017 (11) | −0.0077 (11) | 0.0010 (11) |
C8 | 0.052 (2) | 0.0368 (19) | 0.0318 (17) | 0.0063 (16) | −0.0203 (16) | 0.0016 (14) |
C9 | 0.0291 (16) | 0.048 (2) | 0.054 (2) | −0.0101 (15) | −0.0016 (16) | −0.0056 (18) |
Geometric parameters (Å, º) top
Pt1—P1i | 2.3748 (7) | C4—C6 | 1.531 (4) |
Pt1—I1i | 2.6150 (2) | C4—H41 | 0.959 |
Pt1—I1 | 2.6150 (2) | C5—H51 | 0.959 |
Pt1—P1 | 2.3748 (7) | C5—H52 | 0.959 |
P1—C1 | 1.859 (3) | C5—H53 | 0.959 |
P1—C4 | 1.864 (3) | C6—H61 | 0.959 |
P1—C7 | 1.859 (3) | C6—H62 | 0.959 |
C1—C2 | 1.531 (5) | C6—H63 | 0.959 |
C1—C3 | 1.523 (5) | C7—C8 | 1.535 (5) |
C1—H11 | 0.959 | C7—C9 | 1.532 (5) |
C2—H21 | 0.959 | C7—H71 | 0.959 |
C2—H22 | 0.959 | C8—H81 | 0.959 |
C2—H23 | 0.959 | C8—H82 | 0.959 |
C3—H31 | 0.959 | C8—H83 | 0.959 |
C3—H32 | 0.959 | C9—H91 | 0.959 |
C3—H33 | 0.959 | C9—H92 | 0.959 |
C4—C5 | 1.528 (4) | C9—H93 | 0.959 |
P1i—Pt1—I1i | 88.614 (17) | P1—C4—H41 | 106.2 |
P1i—Pt1—I1 | 91.386 (17) | C5—C4—H41 | 105.6 |
I1i—Pt1—I1 | 179.996 | C6—C4—H41 | 105.1 |
P1i—Pt1—P1 | 179.995 | C4—C5—H51 | 109.5 |
I1i—Pt1—P1 | 91.386 (17) | C4—C5—H52 | 109.4 |
I1—Pt1—P1 | 88.614 (17) | H51—C5—H52 | 109.5 |
Pt1—P1—C1 | 109.96 (9) | C4—C5—H53 | 109.5 |
Pt1—P1—C4 | 114.80 (10) | H51—C5—H53 | 109.5 |
C1—P1—C4 | 105.36 (14) | H52—C5—H53 | 109.5 |
Pt1—P1—C7 | 115.36 (10) | C4—C6—H61 | 109.6 |
C1—P1—C7 | 102.24 (14) | C4—C6—H62 | 109.0 |
C4—P1—C7 | 107.95 (14) | H61—C6—H62 | 109.5 |
P1—C1—C2 | 114.5 (2) | C4—C6—H63 | 109.8 |
P1—C1—C3 | 109.2 (2) | H61—C6—H63 | 109.5 |
C2—C1—C3 | 110.7 (3) | H62—C6—H63 | 109.5 |
P1—C1—H11 | 107.5 | P1—C7—C8 | 117.8 (2) |
C2—C1—H11 | 106.9 | P1—C7—C9 | 111.0 (2) |
C3—C1—H11 | 107.7 | C8—C7—C9 | 110.9 (3) |
C1—C2—H21 | 110.4 | P1—C7—H71 | 105.3 |
C1—C2—H22 | 109.4 | C8—C7—H71 | 105.7 |
H21—C2—H22 | 109.5 | C9—C7—H71 | 105.0 |
C1—C2—H23 | 108.6 | C7—C8—H81 | 110.0 |
H21—C2—H23 | 109.5 | C7—C8—H82 | 109.7 |
H22—C2—H23 | 109.5 | H81—C8—H82 | 109.5 |
C1—C3—H31 | 109.9 | C7—C8—H83 | 108.7 |
C1—C3—H32 | 109.1 | H81—C8—H83 | 109.5 |
H31—C3—H32 | 109.5 | H82—C8—H83 | 109.5 |
C1—C3—H33 | 109.4 | C7—C9—H91 | 109.9 |
H31—C3—H33 | 109.5 | C7—C9—H92 | 109.0 |
H32—C3—H33 | 109.5 | H91—C9—H92 | 109.5 |
P1—C4—C5 | 115.3 (2) | C7—C9—H93 | 109.5 |
P1—C4—C6 | 113.0 (2) | H91—C9—H93 | 109.5 |
C5—C4—C6 | 110.7 (3) | H92—C9—H93 | 109.5 |
Symmetry code: (i) −x, −y, −z. |