Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536807034083/dn2218sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536807034083/dn2218Isup2.hkl |
CCDC reference: 657592
Key indicators
- Single-crystal X-ray study
- T = 293 K
- Mean (C-C) = 0.015 Å
- R factor = 0.038
- wR factor = 0.081
- Data-to-parameter ratio = 17.4
checkCIF/PLATON results
No syntax errors found
Alert level C ABSTM02_ALERT_3_C The ratio of expected to reported Tmax/Tmin(RR) is > 1.10 Tmin and Tmax reported: 0.571 1.000 Tmin and Tmax expected: 0.079 0.183 RR = 1.318 Please check that your absorption correction is appropriate. CRYSR01_ALERT_1_C _exptl_crystal_size_rad not in the CIF when expected. PLAT060_ALERT_3_C Ratio Tmax/Tmin (Exp-to-Rep) (too) Large ....... 1.26 PLAT062_ALERT_4_C Rescale T(min) & T(max) by ..................... 0.18 PLAT154_ALERT_1_C The su's on the Cell Angles are Equal (x 10000) 100 Deg. PLAT180_ALERT_3_C Check Cell Rounding: # of Values Ending with 0 = 3 PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C4D PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C13D PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for Pt1 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for Pt3 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for Pt4 PLAT342_ALERT_3_C Low Bond Precision on C-C Bonds (x 1000) Ang ... 15 PLAT366_ALERT_2_C Short? C(sp?)-C(sp?) Bond C5A - C6A ... 1.39 Ang. PLAT366_ALERT_2_C Short? C(sp?)-C(sp?) Bond C5D - C6D ... 1.39 Ang.
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 0.183 Tmax scaled 0.183 Tmin scaled 0.105 PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature 293 K PLAT200_ALERT_1_G Check the Reported _diffrn_ambient_temperature . 293 K PLAT794_ALERT_5_G Check Predicted Bond Valency for Pt1 (2) 2.20 PLAT794_ALERT_5_G Check Predicted Bond Valency for Pt2 (2) 2.18 PLAT794_ALERT_5_G Check Predicted Bond Valency for Pt3 (2) 2.12 PLAT794_ALERT_5_G Check Predicted Bond Valency for Pt4 (2) 2.19
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 14 ALERT level C = Check and explain 7 ALERT level G = General alerts; check 4 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 7 ALERT type 2 Indicator that the structure model may be wrong or deficient 5 ALERT type 3 Indicator that the structure quality may be low 1 ALERT type 4 Improvement, methodology, query or suggestion 4 ALERT type 5 Informative message, check
A solution of [PtCl2(C8H8)] (0.0829 g, 0.224 mmol) and [Pt(C6H5)2(C8H8)] (0.1005 g, 0.222 mmol) in CH2Cl2 (30 ml) was stirred for 48 h at room temperature. Pentane was added to the solution, the orange precipitate formed by -5 °C was removed by filtration. Evaporation of the solvent gave a yellow powder (0.0188 g). Crystals suitable for X-ray analysis were obtained by slow evaporation from a pentane solution.
All H atoms were fixed geometrically and treated as riding with C—H = 0.93 \%A (aromatic) or 0.98 \%A (methine) with Uĩso~(H) = 1.2U~eq~(C).
The crystal structure analysis of the title complex, [Pt(C6H5)Cl(C8H8)], reveals that an asymmetric unit contains four chemically equivalent, but crystallographically independent molecules (Fig. 1).
In the complex, the central PtII ion lies in an essentially square-planar environment defined by the Cl and σ-bonded phenyl C atoms and by the two midpoints (M1x, M2x; x = a, b, c, d) of the π-coordinated double bonds of the 1,3,5,7-cyclooctatetraene (cot) ligand (M1x and M2x denote the midpoints of the olefinic bonds C1x—C2x and C5x—C6x, respectively). The Pt, Cl, C9x atoms and the midpoints lie in a coordination plane with the largest deviation of 0.031 Å (C9b) from the least-squares plane, and with bond angles in the range 84.8°–94.8°. The dihedral angles between the respective least-squares planes and phenyl rings in four complexes are 76.93°, 71.16°, 85.90° or 71.73°.
Owing to the different trans influences of the Cl atom and phenyl group, the Pt—C bonds trans to C9x are on average 0.201 Å longer than those trans to Cl (mean lengths: Pt—C1x/C2x = 2.325 Å, Pt—C5x/C6x = 2.124 Å). The mean distances between the Pt atom and the midpoints are 2.225 Å (M1x) and 2.005 Å (M2x). The COT ligand coordinates symmetrically to the Pt atom in the "tub" conformation, and displays some increase in the coordinated double-bond distances (1.352 (12)–1.428 (12) Å) compared to the non-coordinated double bonds (1.280 (11)–1.327 (12) Å). The four coordinating C atoms (C1x, C2x, C5x and C6x) and the four non-coordinating C atoms (C3x, C4x, C7x and C8x) lie on respective planes, with the torsion angles C1x—C2x—C5x—C6x = -0.7 (8)–1.1 (8)° and C3x—C4x—C7x—C8x = -1.2 (8)–0.5 (8)°. The Pt atom is displaced on average by 1.550 Å from the plane C1x/C2x/C5x/C6x, and by 2.495 Å from the plane C3x/C4x/C7x/C8x. In the complex, the cot ring angles lie in the range 120.1 (8)°–124.7 (9)°.
For related literature, see: Song et al. (2007).
Data collection: SMART (Bruker, 2000); cell refinement: SAINT (Bruker, 2000); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEP-3 (Farrugia, 1997); software used to prepare material for publication: SHELXL97.
Fig. 1. View of the four complexes within the asymmetric unit showing the atom-labelling scheme. Ellipsoids are drawn at the 30% probability level. H atoms have been omitted for clarity. |
[Pt(C6H5)Cl(C8H8)] | Z = 8 |
Mr = 411.78 | F(000) = 1536 |
Triclinic, P1 | Dx = 2.169 Mg m−3 |
Hall symbol: -P 1 | Mo Kα radiation, λ = 0.71073 Å |
a = 13.1746 (9) Å | Cell parameters from 4742 reflections |
b = 13.5924 (9) Å | θ = 2.3–26.4° |
c = 14.7998 (10) Å | µ = 11.31 mm−1 |
α = 90.199 (1)° | T = 293 K |
β = 105.024 (1)° | Cylinder, yellow |
γ = 99.466 (1)° | 0.25 × 0.20 × 0.15 mm |
V = 2521.9 (3) Å3 |
Bruker SMART 1000 CCD diffractometer | 10050 independent reflections |
Radiation source: fine-focus sealed tube | 7293 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.021 |
φ and ω scans | θmax = 26.4°, θmin = 1.5° |
Absorption correction: multi-scan (SADABS; Bruker, 2000) | h = −12→16 |
Tmin = 0.571, Tmax = 1.000 | k = −16→15 |
14816 measured reflections | l = −18→17 |
Refinement on F2 | Primary atom site location: structure-invariant direct methods |
Least-squares matrix: full | Secondary atom site location: difference Fourier map |
R[F2 > 2σ(F2)] = 0.038 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.081 | H-atom parameters constrained |
S = 0.98 | w = 1/[σ2(Fo2) + (0.0278P)2] where P = (Fo2 + 2Fc2)/3 |
10050 reflections | (Δ/σ)max = 0.001 |
577 parameters | Δρmax = 1.42 e Å−3 |
0 restraints | Δρmin = −1.11 e Å−3 |
[Pt(C6H5)Cl(C8H8)] | γ = 99.466 (1)° |
Mr = 411.78 | V = 2521.9 (3) Å3 |
Triclinic, P1 | Z = 8 |
a = 13.1746 (9) Å | Mo Kα radiation |
b = 13.5924 (9) Å | µ = 11.31 mm−1 |
c = 14.7998 (10) Å | T = 293 K |
α = 90.199 (1)° | 0.25 × 0.20 × 0.15 mm |
β = 105.024 (1)° |
Bruker SMART 1000 CCD diffractometer | 10050 independent reflections |
Absorption correction: multi-scan (SADABS; Bruker, 2000) | 7293 reflections with I > 2σ(I) |
Tmin = 0.571, Tmax = 1.000 | Rint = 0.021 |
14816 measured reflections |
R[F2 > 2σ(F2)] = 0.038 | 0 restraints |
wR(F2) = 0.081 | H-atom parameters constrained |
S = 0.98 | Δρmax = 1.42 e Å−3 |
10050 reflections | Δρmin = −1.11 e Å−3 |
577 parameters |
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. |
x | y | z | Uiso*/Ueq | ||
Pt1 | 0.75425 (2) | 0.05213 (2) | 0.00332 (2) | 0.03832 (9) | |
Cl1 | 0.64525 (16) | 0.09078 (16) | 0.09255 (15) | 0.0493 (5) | |
C1A | 0.6543 (6) | 0.1110 (7) | −0.1330 (6) | 0.050 (2) | |
H1A | 0.6079 | 0.1577 | −0.1243 | 0.059* | |
C2A | 0.6147 (7) | 0.0130 (8) | −0.1309 (6) | 0.063 (3) | |
H2A | 0.5429 | −0.0030 | −0.1216 | 0.076* | |
C3A | 0.6516 (10) | −0.0678 (8) | −0.1765 (7) | 0.081 (3) | |
H3A | 0.6030 | −0.1059 | −0.2263 | 0.097* | |
C4A | 0.7473 (10) | −0.0875 (8) | −0.1505 (8) | 0.078 (3) | |
H4A | 0.7644 | −0.1397 | −0.1814 | 0.093* | |
C5A | 0.8284 (8) | −0.0312 (8) | −0.0751 (7) | 0.061 (3) | |
H5A | 0.8790 | −0.0701 | −0.0374 | 0.073* | |
C6A | 0.8679 (7) | 0.0704 (8) | −0.0757 (7) | 0.063 (3) | |
H6A | 0.9422 | 0.0920 | −0.0398 | 0.076* | |
C7A | 0.8295 (8) | 0.1311 (8) | −0.1570 (7) | 0.070 (3) | |
H7A | 0.8772 | 0.1581 | −0.1905 | 0.084* | |
C8A | 0.7336 (8) | 0.1478 (7) | −0.1828 (7) | 0.065 (3) | |
H8A | 0.7140 | 0.1849 | −0.2352 | 0.078* | |
C9A | 0.8677 (6) | 0.0426 (7) | 0.1219 (6) | 0.044 (2) | |
C10A | 0.8879 (6) | −0.0479 (7) | 0.1570 (6) | 0.051 (2) | |
H10A | 0.8504 | −0.1068 | 0.1243 | 0.062* | |
C11A | 0.9640 (7) | −0.0515 (8) | 0.2412 (7) | 0.065 (3) | |
H11A | 0.9761 | −0.1130 | 0.2650 | 0.077* | |
C12A | 1.0208 (8) | 0.0339 (11) | 0.2892 (7) | 0.081 (4) | |
H12A | 1.0727 | 0.0312 | 0.3449 | 0.097* | |
C13A | 1.0009 (7) | 0.1229 (9) | 0.2549 (8) | 0.081 (3) | |
H13A | 1.0384 | 0.1817 | 0.2880 | 0.097* | |
C14A | 0.9266 (7) | 0.1276 (8) | 0.1724 (7) | 0.067 (3) | |
H14A | 0.9155 | 0.1897 | 0.1496 | 0.080* | |
Pt2 | 0.24071 (3) | 0.13962 (2) | 0.51937 (2) | 0.04122 (9) | |
Cl2 | 0.10337 (18) | 0.21454 (18) | 0.54705 (18) | 0.0648 (7) | |
C1B | 0.1702 (7) | −0.0199 (6) | 0.5571 (7) | 0.055 (2) | |
H1B | 0.0944 | −0.0314 | 0.5558 | 0.066* | |
C2B | 0.2390 (7) | 0.0271 (6) | 0.6363 (6) | 0.055 (2) | |
H2B | 0.2057 | 0.0451 | 0.6846 | 0.066* | |
C3B | 0.3519 (7) | 0.0145 (6) | 0.6711 (6) | 0.055 (2) | |
H3B | 0.3740 | −0.0170 | 0.7267 | 0.065* | |
C4B | 0.4201 (7) | 0.0475 (7) | 0.6240 (7) | 0.058 (3) | |
H4B | 0.4905 | 0.0390 | 0.6476 | 0.070* | |
C5B | 0.3920 (6) | 0.0977 (6) | 0.5353 (7) | 0.053 (2) | |
H5B | 0.4477 | 0.1504 | 0.5251 | 0.064* | |
C6B | 0.3208 (6) | 0.0502 (6) | 0.4540 (6) | 0.049 (2) | |
H6B | 0.3340 | 0.0746 | 0.3952 | 0.058* | |
C7B | 0.2714 (7) | −0.0540 (6) | 0.4501 (6) | 0.054 (2) | |
H7B | 0.2903 | −0.0994 | 0.4128 | 0.065* | |
C8B | 0.2025 (7) | −0.0866 (7) | 0.4958 (6) | 0.059 (3) | |
H8B | 0.1726 | −0.1540 | 0.4897 | 0.071* | |
C9B | 0.2847 (6) | 0.2603 (6) | 0.4528 (6) | 0.043 (2) | |
C10B | 0.3340 (7) | 0.3488 (6) | 0.5044 (7) | 0.056 (2) | |
H10B | 0.3422 | 0.3517 | 0.5687 | 0.068* | |
C11B | 0.3711 (7) | 0.4323 (7) | 0.4621 (8) | 0.068 (3) | |
H11B | 0.4046 | 0.4903 | 0.4984 | 0.082* | |
C12B | 0.3593 (8) | 0.4307 (7) | 0.3679 (8) | 0.069 (3) | |
H12B | 0.3847 | 0.4872 | 0.3397 | 0.083* | |
C13B | 0.3097 (8) | 0.3451 (8) | 0.3154 (7) | 0.070 (3) | |
H13B | 0.3013 | 0.3430 | 0.2510 | 0.084* | |
C14B | 0.2719 (7) | 0.2613 (6) | 0.3581 (6) | 0.054 (2) | |
H14B | 0.2368 | 0.2041 | 0.3212 | 0.065* | |
Pt3 | 0.75795 (2) | 0.56154 (2) | −0.02313 (2) | 0.04247 (10) | |
Cl3 | 0.89540 (17) | 0.68604 (17) | −0.03954 (19) | 0.0667 (7) | |
C1C | 0.8416 (8) | 0.4314 (7) | −0.0552 (7) | 0.066 (3) | |
H1C | 0.9187 | 0.4483 | −0.0479 | 0.079* | |
C2C | 0.7781 (7) | 0.4540 (7) | −0.1375 (7) | 0.056 (2) | |
H2C | 0.8158 | 0.4857 | −0.1817 | 0.067* | |
C3C | 0.6695 (8) | 0.4024 (7) | −0.1796 (6) | 0.064 (3) | |
H3C | 0.6548 | 0.3654 | −0.2358 | 0.077* | |
C4C | 0.5911 (8) | 0.4070 (7) | −0.1395 (7) | 0.066 (3) | |
H4C | 0.5235 | 0.3713 | −0.1674 | 0.079* | |
C5C | 0.6075 (6) | 0.4656 (6) | −0.0542 (7) | 0.053 (2) | |
H5C | 0.5473 | 0.4974 | −0.0496 | 0.063* | |
C6C | 0.6727 (8) | 0.4407 (6) | 0.0329 (7) | 0.064 (3) | |
H6C | 0.6507 | 0.4582 | 0.0884 | 0.076* | |
C7C | 0.7324 (9) | 0.3554 (7) | 0.0429 (6) | 0.068 (3) | |
H7C | 0.7160 | 0.3042 | 0.0810 | 0.082* | |
C8C | 0.8065 (8) | 0.3495 (7) | 0.0007 (7) | 0.071 (3) | |
H8C | 0.8379 | 0.2926 | 0.0059 | 0.086* | |
C9C | 0.7030 (7) | 0.6638 (6) | 0.0429 (7) | 0.052 (2) | |
C10C | 0.6319 (8) | 0.7219 (7) | −0.0084 (7) | 0.069 (3) | |
H10C | 0.6107 | 0.7155 | −0.0734 | 0.083* | |
C11C | 0.5926 (8) | 0.7905 (7) | 0.0399 (9) | 0.073 (3) | |
H11C | 0.5460 | 0.8304 | 0.0068 | 0.088* | |
C12C | 0.6233 (8) | 0.7979 (7) | 0.1355 (9) | 0.075 (3) | |
H12C | 0.5973 | 0.8429 | 0.1674 | 0.089* | |
C13C | 0.6912 (7) | 0.7405 (7) | 0.1845 (7) | 0.062 (3) | |
H13C | 0.7112 | 0.7465 | 0.2496 | 0.075* | |
C14C | 0.7301 (7) | 0.6746 (6) | 0.1399 (7) | 0.053 (2) | |
H14C | 0.7762 | 0.6355 | 0.1750 | 0.063* | |
Pt4 | 0.24901 (3) | 0.64012 (2) | 0.50050 (2) | 0.04303 (10) | |
Cl4 | 0.36282 (16) | 0.71145 (16) | 0.41460 (15) | 0.0517 (5) | |
C1D | 0.3456 (8) | 0.7358 (8) | 0.6342 (6) | 0.063 (3) | |
H1D | 0.3923 | 0.7964 | 0.6241 | 0.076* | |
C2D | 0.3859 (8) | 0.6502 (8) | 0.6361 (6) | 0.068 (3) | |
H2D | 0.4581 | 0.6567 | 0.6277 | 0.082* | |
C3D | 0.3525 (11) | 0.5642 (10) | 0.6877 (8) | 0.093 (4) | |
H3D | 0.4005 | 0.5460 | 0.7402 | 0.112* | |
C4D | 0.2571 (14) | 0.5137 (9) | 0.6609 (8) | 0.110 (5) | |
H4D | 0.2402 | 0.4581 | 0.6941 | 0.132* | |
C5D | 0.1726 (8) | 0.5385 (8) | 0.5806 (7) | 0.072 (3) | |
H5D | 0.1232 | 0.4812 | 0.5451 | 0.086* | |
C6D | 0.1318 (9) | 0.6268 (8) | 0.5785 (8) | 0.077 (3) | |
H6D | 0.0581 | 0.6224 | 0.5403 | 0.093* | |
C7D | 0.1648 (10) | 0.7040 (8) | 0.6544 (8) | 0.081 (3) | |
H7D | 0.1146 | 0.7203 | 0.6832 | 0.097* | |
C8D | 0.2648 (10) | 0.7513 (7) | 0.6829 (7) | 0.076 (3) | |
H8D | 0.2843 | 0.7954 | 0.7351 | 0.091* | |
C9D | 0.1368 (6) | 0.5940 (6) | 0.3809 (6) | 0.044 (2) | |
C10D | 0.1077 (7) | 0.4927 (7) | 0.3491 (6) | 0.052 (2) | |
H10D | 0.1413 | 0.4448 | 0.3840 | 0.063* | |
C11D | 0.0301 (7) | 0.4643 (8) | 0.2670 (7) | 0.063 (3) | |
H11D | 0.0113 | 0.3972 | 0.2471 | 0.075* | |
C12D | −0.0193 (7) | 0.5329 (9) | 0.2148 (7) | 0.068 (3) | |
H12D | −0.0723 | 0.5130 | 0.1598 | 0.082* | |
C13D | 0.0092 (8) | 0.6318 (9) | 0.2435 (8) | 0.081 (3) | |
H13D | −0.0235 | 0.6791 | 0.2069 | 0.097* | |
C14D | 0.0858 (7) | 0.6621 (7) | 0.3259 (7) | 0.062 (3) | |
H14D | 0.1034 | 0.7295 | 0.3447 | 0.075* |
U11 | U22 | U33 | U12 | U13 | U23 | |
Pt1 | 0.03622 (18) | 0.0448 (2) | 0.03543 (18) | 0.01073 (15) | 0.00968 (14) | 0.00399 (15) |
Cl1 | 0.0459 (12) | 0.0617 (14) | 0.0460 (12) | 0.0162 (11) | 0.0176 (10) | 0.0055 (11) |
C1A | 0.044 (5) | 0.066 (6) | 0.042 (5) | 0.022 (5) | 0.008 (4) | 0.006 (5) |
C2A | 0.049 (6) | 0.091 (8) | 0.036 (5) | 0.001 (6) | −0.009 (4) | −0.001 (5) |
C3A | 0.124 (10) | 0.060 (7) | 0.040 (6) | −0.009 (7) | 0.003 (7) | −0.018 (5) |
C4A | 0.121 (10) | 0.058 (7) | 0.061 (7) | 0.031 (7) | 0.025 (7) | −0.002 (6) |
C5A | 0.074 (7) | 0.070 (7) | 0.055 (6) | 0.041 (6) | 0.029 (5) | 0.008 (5) |
C6A | 0.047 (6) | 0.089 (8) | 0.067 (7) | 0.022 (6) | 0.031 (5) | 0.004 (6) |
C7A | 0.077 (7) | 0.082 (8) | 0.069 (7) | 0.018 (6) | 0.046 (6) | 0.025 (6) |
C8A | 0.088 (7) | 0.066 (7) | 0.052 (6) | 0.028 (6) | 0.029 (6) | 0.018 (5) |
C9A | 0.035 (4) | 0.056 (6) | 0.046 (5) | 0.019 (4) | 0.012 (4) | 0.007 (4) |
C10A | 0.048 (5) | 0.057 (6) | 0.053 (6) | 0.016 (5) | 0.017 (4) | 0.008 (5) |
C11A | 0.062 (6) | 0.088 (8) | 0.057 (7) | 0.042 (6) | 0.021 (5) | 0.034 (6) |
C12A | 0.051 (6) | 0.151 (12) | 0.043 (6) | 0.042 (8) | −0.001 (5) | −0.001 (7) |
C13A | 0.058 (7) | 0.087 (9) | 0.082 (8) | 0.019 (6) | −0.013 (6) | −0.022 (7) |
C14A | 0.059 (6) | 0.068 (7) | 0.064 (7) | 0.016 (5) | −0.003 (5) | −0.001 (6) |
Pt2 | 0.0467 (2) | 0.03656 (19) | 0.0405 (2) | 0.00732 (16) | 0.01160 (15) | −0.00008 (15) |
Cl2 | 0.0615 (15) | 0.0645 (16) | 0.0802 (18) | 0.0242 (13) | 0.0310 (13) | 0.0090 (14) |
C1B | 0.044 (5) | 0.044 (6) | 0.071 (7) | −0.004 (4) | 0.014 (5) | 0.013 (5) |
C2B | 0.068 (6) | 0.054 (6) | 0.051 (6) | 0.010 (5) | 0.031 (5) | 0.015 (5) |
C3B | 0.071 (6) | 0.052 (6) | 0.033 (5) | 0.001 (5) | 0.007 (5) | 0.004 (4) |
C4B | 0.049 (6) | 0.057 (6) | 0.063 (6) | 0.020 (5) | −0.003 (5) | 0.004 (5) |
C5B | 0.045 (5) | 0.052 (6) | 0.072 (7) | 0.017 (5) | 0.027 (5) | 0.019 (5) |
C6B | 0.057 (5) | 0.049 (6) | 0.048 (5) | 0.014 (5) | 0.025 (5) | −0.002 (4) |
C7B | 0.067 (6) | 0.044 (6) | 0.055 (6) | 0.018 (5) | 0.015 (5) | −0.009 (5) |
C8B | 0.070 (7) | 0.041 (6) | 0.055 (6) | 0.007 (5) | −0.002 (5) | −0.008 (5) |
C9B | 0.046 (5) | 0.036 (5) | 0.046 (5) | 0.005 (4) | 0.013 (4) | 0.006 (4) |
C10B | 0.071 (6) | 0.036 (5) | 0.060 (6) | 0.010 (5) | 0.014 (5) | −0.004 (5) |
C11B | 0.063 (6) | 0.034 (5) | 0.102 (9) | 0.003 (5) | 0.015 (6) | −0.004 (6) |
C12B | 0.069 (7) | 0.046 (6) | 0.095 (9) | 0.013 (5) | 0.027 (6) | 0.021 (6) |
C13B | 0.080 (7) | 0.064 (7) | 0.071 (7) | 0.019 (6) | 0.025 (6) | 0.022 (6) |
C14B | 0.070 (6) | 0.046 (5) | 0.047 (6) | 0.007 (5) | 0.020 (5) | 0.003 (4) |
Pt3 | 0.0442 (2) | 0.0390 (2) | 0.0488 (2) | 0.00902 (16) | 0.01913 (16) | 0.00806 (16) |
Cl3 | 0.0537 (14) | 0.0526 (14) | 0.095 (2) | −0.0053 (12) | 0.0314 (14) | 0.0033 (14) |
C1C | 0.077 (7) | 0.059 (7) | 0.077 (8) | 0.036 (6) | 0.035 (6) | −0.001 (6) |
C2C | 0.059 (6) | 0.068 (7) | 0.053 (6) | 0.014 (5) | 0.034 (5) | −0.001 (5) |
C3C | 0.091 (8) | 0.064 (7) | 0.042 (6) | 0.019 (6) | 0.020 (6) | 0.004 (5) |
C4C | 0.067 (7) | 0.050 (6) | 0.061 (7) | −0.011 (5) | −0.003 (5) | −0.006 (5) |
C5C | 0.038 (5) | 0.051 (6) | 0.073 (7) | −0.003 (4) | 0.026 (5) | 0.005 (5) |
C6C | 0.090 (7) | 0.039 (5) | 0.070 (7) | −0.008 (5) | 0.047 (6) | 0.011 (5) |
C7C | 0.119 (9) | 0.041 (6) | 0.047 (6) | 0.012 (6) | 0.026 (6) | 0.012 (5) |
C8C | 0.100 (9) | 0.055 (7) | 0.061 (7) | 0.033 (6) | 0.013 (6) | −0.003 (5) |
C9C | 0.065 (6) | 0.035 (5) | 0.062 (6) | 0.020 (5) | 0.020 (5) | 0.013 (5) |
C10C | 0.087 (8) | 0.055 (6) | 0.072 (7) | 0.028 (6) | 0.020 (6) | 0.022 (6) |
C11C | 0.060 (7) | 0.061 (7) | 0.106 (10) | 0.031 (6) | 0.022 (7) | 0.010 (7) |
C12C | 0.069 (7) | 0.053 (7) | 0.105 (10) | −0.001 (6) | 0.036 (7) | −0.024 (7) |
C13C | 0.063 (6) | 0.056 (6) | 0.063 (7) | 0.008 (5) | 0.010 (5) | −0.012 (5) |
C14C | 0.054 (6) | 0.046 (5) | 0.062 (6) | 0.017 (5) | 0.017 (5) | 0.003 (5) |
Pt4 | 0.0513 (2) | 0.03866 (19) | 0.0395 (2) | 0.00395 (16) | 0.01497 (16) | 0.00282 (15) |
Cl4 | 0.0522 (13) | 0.0488 (13) | 0.0546 (14) | −0.0013 (11) | 0.0210 (11) | 0.0012 (11) |
C1D | 0.068 (7) | 0.064 (7) | 0.049 (6) | −0.004 (6) | 0.007 (5) | −0.008 (5) |
C2D | 0.078 (7) | 0.077 (8) | 0.042 (6) | 0.022 (6) | −0.004 (5) | 0.002 (5) |
C3D | 0.149 (12) | 0.082 (10) | 0.044 (7) | 0.044 (9) | 0.002 (8) | 0.008 (7) |
C4D | 0.229 (18) | 0.065 (9) | 0.046 (8) | 0.035 (10) | 0.050 (10) | 0.011 (7) |
C5D | 0.095 (8) | 0.064 (7) | 0.058 (7) | −0.016 (6) | 0.040 (6) | 0.010 (6) |
C6D | 0.101 (8) | 0.066 (7) | 0.087 (9) | 0.012 (7) | 0.064 (7) | 0.009 (6) |
C7D | 0.127 (10) | 0.061 (7) | 0.071 (8) | 0.007 (7) | 0.063 (8) | −0.001 (6) |
C8D | 0.115 (9) | 0.056 (7) | 0.054 (7) | 0.008 (7) | 0.022 (7) | −0.007 (5) |
C9D | 0.034 (4) | 0.052 (5) | 0.044 (5) | −0.004 (4) | 0.014 (4) | −0.007 (4) |
C10D | 0.047 (5) | 0.055 (6) | 0.058 (6) | 0.002 (5) | 0.025 (5) | −0.001 (5) |
C11D | 0.053 (6) | 0.058 (6) | 0.078 (8) | −0.008 (5) | 0.030 (6) | −0.008 (6) |
C12D | 0.035 (5) | 0.097 (9) | 0.058 (7) | −0.013 (6) | 0.002 (5) | −0.015 (6) |
C13D | 0.059 (7) | 0.083 (9) | 0.087 (9) | 0.007 (6) | −0.002 (6) | 0.001 (7) |
C14D | 0.061 (6) | 0.050 (6) | 0.068 (7) | 0.009 (5) | 0.004 (5) | 0.006 (5) |
Pt1—C9A | 2.009 (8) | Pt3—C9C | 2.025 (9) |
Pt1—C6A | 2.113 (8) | Pt3—C5C | 2.125 (8) |
Pt1—C5A | 2.127 (8) | Pt3—C6C | 2.130 (7) |
Pt1—Cl1 | 2.304 (2) | Pt3—C2C | 2.327 (9) |
Pt1—C2A | 2.321 (8) | Pt3—Cl3 | 2.329 (2) |
Pt1—C1A | 2.329 (8) | Pt3—C1C | 2.340 (8) |
C1A—C2A | 1.352 (12) | C1C—C2C | 1.355 (12) |
C1A—C8A | 1.455 (11) | C1C—C8C | 1.475 (13) |
C1A—H1A | 0.9800 | C1C—H1C | 0.9800 |
C2A—C3A | 1.495 (14) | C2C—C3C | 1.461 (12) |
C2A—H2A | 0.9800 | C2C—H2C | 0.9800 |
C3A—C4A | 1.292 (14) | C3C—C4C | 1.327 (12) |
C3A—H3A | 0.9300 | C3C—H3C | 0.9300 |
C4A—C5A | 1.443 (14) | C4C—C5C | 1.438 (13) |
C4A—H4A | 0.9300 | C4C—H4C | 0.9300 |
C5A—C6A | 1.395 (12) | C5C—C6C | 1.428 (12) |
C5A—H5A | 0.9800 | C5C—H5C | 0.9800 |
C6A—C7A | 1.486 (12) | C6C—C7C | 1.492 (12) |
C6A—H6A | 0.9800 | C6C—H6C | 0.9800 |
C7A—C8A | 1.280 (11) | C7C—C8C | 1.300 (12) |
C7A—H7A | 0.9300 | C7C—H7C | 0.9300 |
C8A—H8A | 0.9300 | C8C—H8C | 0.9300 |
C9A—C14A | 1.376 (12) | C9C—C14C | 1.387 (12) |
C9A—C10A | 1.376 (10) | C9C—C10C | 1.399 (11) |
C10A—C11A | 1.389 (11) | C10C—C11C | 1.412 (13) |
C10A—H10A | 0.9300 | C10C—H10C | 0.9300 |
C11A—C12A | 1.359 (13) | C11C—C12C | 1.366 (14) |
C11A—H11A | 0.9300 | C11C—H11C | 0.9300 |
C12A—C13A | 1.353 (14) | C12C—C13C | 1.353 (12) |
C12A—H12A | 0.9300 | C12C—H12C | 0.9300 |
C13A—C14A | 1.361 (12) | C13C—C14C | 1.351 (11) |
C13A—H13A | 0.9300 | C13C—H13C | 0.9300 |
C14A—H14A | 0.9300 | C14C—H14C | 0.9300 |
Pt2—C9B | 1.998 (7) | Pt4—C9D | 2.010 (8) |
Pt2—C6B | 2.114 (8) | Pt4—C5D | 2.121 (8) |
Pt2—C5B | 2.118 (8) | Pt4—C6D | 2.141 (9) |
Pt2—C2B | 2.316 (8) | Pt4—Cl4 | 2.307 (2) |
Pt2—Cl2 | 2.338 (2) | Pt4—C2D | 2.311 (9) |
Pt2—C1B | 2.343 (8) | Pt4—C1D | 2.316 (9) |
C1B—C2B | 1.363 (12) | C1D—C2D | 1.355 (12) |
C1B—C8B | 1.466 (12) | C1D—C8D | 1.473 (13) |
C1B—H1B | 0.9800 | C1D—H1D | 0.9800 |
C2B—C3B | 1.481 (12) | C2D—C3D | 1.468 (14) |
C2B—H2B | 0.9800 | C2D—H2D | 0.9800 |
C3B—C4B | 1.300 (11) | C3D—C4D | 1.289 (16) |
C3B—H3B | 0.9300 | C3D—H3D | 0.9300 |
C4B—C5B | 1.470 (11) | C4D—C5D | 1.486 (16) |
C4B—H4B | 0.9300 | C4D—H4D | 0.9300 |
C5B—C6B | 1.398 (11) | C5D—C6D | 1.390 (13) |
C5B—H5B | 0.9800 | C5D—H5D | 0.9800 |
C6B—C7B | 1.453 (11) | C6D—C7D | 1.464 (14) |
C6B—H6B | 0.9800 | C6D—H6D | 0.9800 |
C7B—C8B | 1.291 (11) | C7D—C8D | 1.325 (13) |
C7B—H7B | 0.9300 | C7D—H7D | 0.9300 |
C8B—H8B | 0.9300 | C8D—H8D | 0.9300 |
C9B—C14B | 1.368 (11) | C9D—C14D | 1.378 (11) |
C9B—C10B | 1.390 (11) | C9D—C10D | 1.411 (11) |
C10B—C11B | 1.378 (11) | C10D—C11D | 1.377 (12) |
C10B—H10B | 0.9300 | C10D—H10D | 0.9300 |
C11B—C12B | 1.362 (13) | C11D—C12D | 1.354 (12) |
C11B—H11B | 0.9300 | C11D—H11D | 0.9300 |
C12B—C13B | 1.365 (13) | C12D—C13D | 1.370 (13) |
C12B—H12B | 0.9300 | C12D—H12D | 0.9300 |
C13B—C14B | 1.388 (11) | C13D—C14D | 1.377 (13) |
C13B—H13B | 0.9300 | C13D—H13D | 0.9300 |
C14B—H14B | 0.9300 | C14D—H14D | 0.9300 |
C9A—Pt1—C6A | 91.4 (3) | C9C—Pt3—C5C | 91.4 (4) |
C9A—Pt1—C5A | 91.6 (4) | C9C—Pt3—C6C | 92.1 (4) |
C6A—Pt1—C5A | 38.4 (3) | C5C—Pt3—C6C | 39.2 (3) |
C9A—Pt1—Cl1 | 89.0 (2) | C9C—Pt3—C2C | 162.1 (3) |
C6A—Pt1—Cl1 | 160.3 (3) | C5C—Pt3—C2C | 79.6 (3) |
C5A—Pt1—Cl1 | 161.2 (3) | C6C—Pt3—C2C | 90.6 (3) |
C9A—Pt1—C2A | 163.3 (4) | C9C—Pt3—Cl3 | 89.0 (2) |
C6A—Pt1—C2A | 91.7 (4) | C5C—Pt3—Cl3 | 160.1 (3) |
C5A—Pt1—C2A | 80.7 (4) | C6C—Pt3—Cl3 | 160.7 (3) |
Cl1—Pt1—C2A | 93.6 (3) | C2C—Pt3—Cl3 | 94.2 (2) |
C9A—Pt1—C1A | 162.5 (3) | C9C—Pt3—C1C | 163.5 (4) |
C6A—Pt1—C1A | 80.3 (3) | C5C—Pt3—C1C | 91.4 (4) |
C5A—Pt1—C1A | 91.3 (3) | C6C—Pt3—C1C | 79.9 (4) |
Cl1—Pt1—C1A | 93.7 (2) | C2C—Pt3—C1C | 33.8 (3) |
C2A—Pt1—C1A | 33.8 (3) | Cl3—Pt3—C1C | 93.9 (3) |
C2A—C1A—C8A | 123.1 (9) | C2C—C1C—C8C | 122.2 (10) |
C2A—C1A—Pt1 | 72.8 (5) | C2C—C1C—Pt3 | 72.6 (5) |
C8A—C1A—Pt1 | 103.3 (5) | C8C—C1C—Pt3 | 104.1 (6) |
C2A—C1A—H1A | 116.0 | C2C—C1C—H1C | 116.2 |
C8A—C1A—H1A | 116.0 | C8C—C1C—H1C | 116.2 |
Pt1—C1A—H1A | 116.0 | Pt3—C1C—H1C | 116.2 |
C1A—C2A—C3A | 123.0 (9) | C1C—C2C—C3C | 124.7 (9) |
C1A—C2A—Pt1 | 73.4 (5) | C1C—C2C—Pt3 | 73.6 (6) |
C3A—C2A—Pt1 | 101.0 (6) | C3C—C2C—Pt3 | 103.5 (6) |
C1A—C2A—H2A | 116.3 | C1C—C2C—H2C | 115.2 |
C3A—C2A—H2A | 116.3 | C3C—C2C—H2C | 115.2 |
Pt1—C2A—H2A | 116.3 | Pt3—C2C—H2C | 115.2 |
C4A—C3A—C2A | 123.6 (10) | C4C—C3C—C2C | 121.5 (9) |
C4A—C3A—H3A | 118.2 | C4C—C3C—H3C | 119.2 |
C2A—C3A—H3A | 118.2 | C2C—C3C—H3C | 119.2 |
C3A—C4A—C5A | 122.0 (10) | C3C—C4C—C5C | 122.1 (9) |
C3A—C4A—H4A | 119.0 | C3C—C4C—H4C | 119.0 |
C5A—C4A—H4A | 119.0 | C5C—C4C—H4C | 119.0 |
C6A—C5A—C4A | 124.6 (9) | C6C—C5C—C4C | 121.9 (9) |
C6A—C5A—Pt1 | 70.2 (5) | C6C—C5C—Pt3 | 70.6 (5) |
C4A—C5A—Pt1 | 108.9 (7) | C4C—C5C—Pt3 | 110.3 (6) |
C6A—C5A—H5A | 114.7 | C6C—C5C—H5C | 115.3 |
C4A—C5A—H5A | 114.7 | C4C—C5C—H5C | 115.3 |
Pt1—C5A—H5A | 114.7 | Pt3—C5C—H5C | 115.3 |
C5A—C6A—C7A | 122.0 (10) | C5C—C6C—C7C | 123.6 (9) |
C5A—C6A—Pt1 | 71.4 (5) | C5C—C6C—Pt3 | 70.2 (4) |
C7A—C6A—Pt1 | 108.3 (6) | C7C—C6C—Pt3 | 108.7 (6) |
C5A—C6A—H6A | 115.5 | C5C—C6C—H6C | 115.1 |
C7A—C6A—H6A | 115.5 | C7C—C6C—H6C | 115.1 |
Pt1—C6A—H6A | 115.5 | Pt3—C6C—H6C | 115.1 |
C8A—C7A—C6A | 123.0 (9) | C8C—C7C—C6C | 122.8 (9) |
C8A—C7A—H7A | 118.5 | C8C—C7C—H7C | 118.6 |
C6A—C7A—H7A | 118.5 | C6C—C7C—H7C | 118.6 |
C7A—C8A—C1A | 122.4 (9) | C7C—C8C—C1C | 121.3 (9) |
C7A—C8A—H8A | 118.8 | C7C—C8C—H8C | 119.4 |
C1A—C8A—H8A | 118.8 | C1C—C8C—H8C | 119.4 |
C14A—C9A—C10A | 117.4 (8) | C14C—C9C—C10C | 118.2 (9) |
C14A—C9A—Pt1 | 120.6 (6) | C14C—C9C—Pt3 | 121.2 (6) |
C10A—C9A—Pt1 | 121.9 (7) | C10C—C9C—Pt3 | 120.5 (7) |
C9A—C10A—C11A | 120.3 (9) | C9C—C10C—C11C | 119.2 (10) |
C9A—C10A—H10A | 119.8 | C9C—C10C—H10C | 120.4 |
C11A—C10A—H10A | 119.8 | C11C—C10C—H10C | 120.4 |
C12A—C11A—C10A | 120.7 (9) | C12C—C11C—C10C | 119.5 (9) |
C12A—C11A—H11A | 119.7 | C12C—C11C—H11C | 120.2 |
C10A—C11A—H11A | 119.7 | C10C—C11C—H11C | 120.2 |
C13A—C12A—C11A | 119.1 (9) | C13C—C12C—C11C | 120.8 (10) |
C13A—C12A—H12A | 120.5 | C13C—C12C—H12C | 119.6 |
C11A—C12A—H12A | 120.5 | C11C—C12C—H12C | 119.6 |
C12A—C13A—C14A | 120.9 (11) | C14C—C13C—C12C | 120.7 (10) |
C12A—C13A—H13A | 119.6 | C14C—C13C—H13C | 119.6 |
C14A—C13A—H13A | 119.6 | C12C—C13C—H13C | 119.6 |
C13A—C14A—C9A | 121.6 (10) | C13C—C14C—C9C | 121.5 (8) |
C13A—C14A—H14A | 119.2 | C13C—C14C—H14C | 119.2 |
C9A—C14A—H14A | 119.2 | C9C—C14C—H14C | 119.2 |
C9B—Pt2—C6B | 92.5 (3) | C9D—Pt4—C5D | 92.7 (4) |
C9B—Pt2—C5B | 90.3 (3) | C9D—Pt4—C6D | 91.5 (4) |
C6B—Pt2—C5B | 38.6 (3) | C5D—Pt4—C6D | 38.1 (3) |
C9B—Pt2—C2B | 160.3 (3) | C9D—Pt4—Cl4 | 89.8 (2) |
C6B—Pt2—C2B | 90.6 (3) | C5D—Pt4—Cl4 | 162.1 (3) |
C5B—Pt2—C2B | 80.1 (3) | C6D—Pt4—Cl4 | 159.6 (3) |
C9B—Pt2—Cl2 | 89.0 (2) | C9D—Pt4—C2D | 164.8 (4) |
C6B—Pt2—Cl2 | 159.9 (2) | C5D—Pt4—C2D | 80.8 (4) |
C5B—Pt2—Cl2 | 161.5 (3) | C6D—Pt4—C2D | 91.7 (4) |
C2B—Pt2—Cl2 | 94.8 (2) | Cl4—Pt4—C2D | 92.4 (3) |
C9B—Pt2—C1B | 164.9 (4) | C9D—Pt4—C1D | 160.9 (4) |
C6B—Pt2—C1B | 79.3 (3) | C5D—Pt4—C1D | 91.1 (4) |
C5B—Pt2—C1B | 91.0 (3) | C6D—Pt4—C1D | 80.0 (4) |
C2B—Pt2—C1B | 34.0 (3) | Cl4—Pt4—C1D | 92.4 (3) |
Cl2—Pt2—C1B | 94.5 (2) | C2D—Pt4—C1D | 34.1 (3) |
C2B—C1B—C8B | 122.7 (8) | C2D—C1D—C8D | 123.5 (10) |
C2B—C1B—Pt2 | 71.9 (5) | C2D—C1D—Pt4 | 72.8 (6) |
C8B—C1B—Pt2 | 103.4 (6) | C8D—C1D—Pt4 | 104.1 (6) |
C2B—C1B—H1B | 116.3 | C2D—C1D—H1D | 115.7 |
C8B—C1B—H1B | 116.3 | C8D—C1D—H1D | 115.7 |
Pt2—C1B—H1B | 116.3 | Pt4—C1D—H1D | 115.7 |
C1B—C2B—C3B | 124.3 (9) | C1D—C2D—C3D | 122.4 (10) |
C1B—C2B—Pt2 | 74.1 (5) | C1D—C2D—Pt4 | 73.2 (5) |
C3B—C2B—Pt2 | 104.0 (5) | C3D—C2D—Pt4 | 103.9 (7) |
C1B—C2B—H2B | 115.2 | C1D—C2D—H2D | 116.0 |
C3B—C2B—H2B | 115.2 | C3D—C2D—H2D | 116.0 |
Pt2—C2B—H2B | 115.2 | Pt4—C2D—H2D | 116.0 |
C4B—C3B—C2B | 120.1 (8) | C4D—C3D—C2D | 120.7 (11) |
C4B—C3B—H3B | 120.0 | C4D—C3D—H3D | 119.6 |
C2B—C3B—H3B | 120.0 | C2D—C3D—H3D | 119.6 |
C3B—C4B—C5B | 123.6 (8) | C3D—C4D—C5D | 124.2 (11) |
C3B—C4B—H4B | 118.2 | C3D—C4D—H4D | 117.9 |
C5B—C4B—H4B | 118.2 | C5D—C4D—H4D | 117.9 |
C6B—C5B—C4B | 122.9 (8) | C6D—C5D—C4D | 122.9 (11) |
C6B—C5B—Pt2 | 70.6 (5) | C6D—C5D—Pt4 | 71.7 (5) |
C4B—C5B—Pt2 | 108.7 (6) | C4D—C5D—Pt4 | 107.1 (8) |
C6B—C5B—H5B | 115.3 | C6D—C5D—H5D | 115.4 |
C4B—C5B—H5B | 115.3 | C4D—C5D—H5D | 115.4 |
Pt2—C5B—H5B | 115.3 | Pt4—C5D—H5D | 115.4 |
C5B—C6B—C7B | 122.3 (8) | C5D—C6D—C7D | 124.5 (11) |
C5B—C6B—Pt2 | 70.8 (5) | C5D—C6D—Pt4 | 70.2 (5) |
C7B—C6B—Pt2 | 110.1 (6) | C7D—C6D—Pt4 | 109.2 (7) |
C5B—C6B—H6B | 115.1 | C5D—C6D—H6D | 114.7 |
C7B—C6B—H6B | 115.1 | C7D—C6D—H6D | 114.7 |
Pt2—C6B—H6B | 115.1 | Pt4—C6D—H6D | 114.7 |
C8B—C7B—C6B | 123.1 (9) | C8D—C7D—C6D | 121.5 (11) |
C8B—C7B—H7B | 118.5 | C8D—C7D—H7D | 119.2 |
C6B—C7B—H7B | 118.5 | C6D—C7D—H7D | 119.2 |
C7B—C8B—C1B | 121.5 (9) | C7D—C8D—C1D | 121.7 (10) |
C7B—C8B—H8B | 119.2 | C7D—C8D—H8D | 119.1 |
C1B—C8B—H8B | 119.2 | C1D—C8D—H8D | 119.1 |
C14B—C9B—C10B | 116.8 (8) | C14D—C9D—C10D | 117.3 (8) |
C14B—C9B—Pt2 | 124.0 (7) | C14D—C9D—Pt4 | 120.2 (7) |
C10B—C9B—Pt2 | 119.3 (6) | C10D—C9D—Pt4 | 122.5 (7) |
C11B—C10B—C9B | 121.3 (9) | C11D—C10D—C9D | 120.6 (9) |
C11B—C10B—H10B | 119.4 | C11D—C10D—H10D | 119.7 |
C9B—C10B—H10B | 119.4 | C9D—C10D—H10D | 119.7 |
C12B—C11B—C10B | 120.8 (10) | C12D—C11D—C10D | 120.7 (10) |
C12B—C11B—H11B | 119.6 | C12D—C11D—H11D | 119.6 |
C10B—C11B—H11B | 119.6 | C10D—C11D—H11D | 119.6 |
C11B—C12B—C13B | 119.1 (9) | C11D—C12D—C13D | 119.6 (10) |
C11B—C12B—H12B | 120.5 | C11D—C12D—H12D | 120.2 |
C13B—C12B—H12B | 120.5 | C13D—C12D—H12D | 120.2 |
C12B—C13B—C14B | 120.0 (10) | C12D—C13D—C14D | 120.8 (10) |
C12B—C13B—H13B | 120.0 | C12D—C13D—H13D | 119.6 |
C14B—C13B—H13B | 120.0 | C14D—C13D—H13D | 119.6 |
C9B—C14B—C13B | 122.0 (9) | C13D—C14D—C9D | 120.9 (9) |
C9B—C14B—H14B | 119.0 | C13D—C14D—H14D | 119.5 |
C13B—C14B—H14B | 119.0 | C9D—C14D—H14D | 119.5 |
C9A—Pt1—C1A—C2A | 170.6 (9) | C9C—Pt3—C2C—C1C | −169.4 (9) |
C6A—Pt1—C1A—C2A | 108.0 (6) | C5C—Pt3—C2C—C1C | −108.5 (6) |
C5A—Pt1—C1A—C2A | 71.1 (6) | C6C—Pt3—C2C—C1C | −70.6 (6) |
Cl1—Pt1—C1A—C2A | −90.8 (6) | Cl3—Pt3—C2C—C1C | 90.6 (6) |
C9A—Pt1—C1A—C8A | 49.7 (13) | C9C—Pt3—C2C—C3C | −46.7 (13) |
C6A—Pt1—C1A—C8A | −13.0 (6) | C5C—Pt3—C2C—C3C | 14.2 (6) |
C5A—Pt1—C1A—C8A | −49.9 (7) | C6C—Pt3—C2C—C3C | 52.0 (6) |
Cl1—Pt1—C1A—C8A | 148.2 (6) | Cl3—Pt3—C2C—C3C | −146.7 (6) |
C2A—Pt1—C1A—C8A | −121.0 (9) | C1C—Pt3—C2C—C3C | 122.7 (9) |
C8A—C1A—C2A—C3A | 2.4 (14) | C1C—C2C—C3C—C4C | 66.0 (14) |
Pt1—C1A—C2A—C3A | −92.5 (9) | Pt3—C2C—C3C—C4C | −13.3 (11) |
C8A—C1A—C2A—Pt1 | 94.9 (8) | C2C—C3C—C4C—C5C | 2.1 (15) |
C9A—Pt1—C2A—C1A | −170.2 (9) | C3C—C4C—C5C—C6C | −67.2 (12) |
C6A—Pt1—C2A—C1A | −69.7 (6) | C3C—C4C—C5C—Pt3 | 12.0 (12) |
C5A—Pt1—C2A—C1A | −106.6 (6) | C9C—Pt3—C5C—C6C | −91.6 (6) |
Cl1—Pt1—C2A—C1A | 91.4 (5) | C2C—Pt3—C5C—C6C | 104.0 (6) |
C9A—Pt1—C2A—C3A | −48.8 (14) | Cl3—Pt3—C5C—C6C | 177.5 (6) |
C6A—Pt1—C2A—C3A | 51.8 (7) | C1C—Pt3—C5C—C6C | 72.2 (6) |
C5A—Pt1—C2A—C3A | 14.8 (7) | C9C—Pt3—C5C—C4C | 150.6 (7) |
Cl1—Pt1—C2A—C3A | −147.2 (6) | C6C—Pt3—C5C—C4C | −117.9 (9) |
C1A—Pt1—C2A—C3A | 121.4 (9) | C2C—Pt3—C5C—C4C | −13.9 (7) |
C1A—C2A—C3A—C4A | 64.9 (15) | Cl3—Pt3—C5C—C4C | 59.6 (11) |
Pt1—C2A—C3A—C4A | −12.4 (13) | C1C—Pt3—C5C—C4C | −45.7 (7) |
C2A—C3A—C4A—C5A | −1.1 (18) | C4C—C5C—C6C—C7C | 2.5 (13) |
C3A—C4A—C5A—C6A | −62.9 (15) | Pt3—C5C—C6C—C7C | −99.8 (8) |
C3A—C4A—C5A—Pt1 | 15.7 (13) | C4C—C5C—C6C—Pt3 | 102.3 (8) |
C9A—Pt1—C5A—C6A | −90.3 (6) | C9C—Pt3—C6C—C5C | 89.7 (6) |
Cl1—Pt1—C5A—C6A | 178.2 (6) | C2C—Pt3—C6C—C5C | −72.7 (6) |
C2A—Pt1—C5A—C6A | 104.7 (6) | Cl3—Pt3—C6C—C5C | −177.4 (6) |
C1A—Pt1—C5A—C6A | 72.4 (6) | C1C—Pt3—C6C—C5C | −104.8 (6) |
C9A—Pt1—C5A—C4A | 148.8 (7) | C9C—Pt3—C6C—C7C | −150.4 (7) |
C6A—Pt1—C5A—C4A | −120.9 (10) | C5C—Pt3—C6C—C7C | 119.9 (9) |
Cl1—Pt1—C5A—C4A | 57.2 (12) | C2C—Pt3—C6C—C7C | 47.2 (7) |
C2A—Pt1—C5A—C4A | −16.3 (7) | Cl3—Pt3—C6C—C7C | −57.5 (12) |
C1A—Pt1—C5A—C4A | −48.5 (7) | C1C—Pt3—C6C—C7C | 15.0 (7) |
C4A—C5A—C6A—C7A | −0.6 (14) | C5C—C6C—C7C—C8C | 61.6 (14) |
Pt1—C5A—C6A—C7A | −100.4 (8) | Pt3—C6C—C7C—C8C | −16.6 (12) |
C4A—C5A—C6A—Pt1 | 99.9 (9) | C6C—C7C—C8C—C1C | 4.4 (16) |
C9A—Pt1—C6A—C5A | 90.7 (6) | C2C—C1C—C8C—C7C | −69.1 (14) |
Cl1—Pt1—C6A—C5A | −178.3 (6) | Pt3—C1C—C8C—C7C | 9.0 (12) |
C2A—Pt1—C6A—C5A | −72.8 (6) | C5C—Pt3—C9C—C14C | 104.0 (8) |
C1A—Pt1—C6A—C5A | −104.7 (6) | C6C—Pt3—C9C—C14C | 64.8 (8) |
C9A—Pt1—C6A—C7A | −150.8 (7) | C2C—Pt3—C9C—C14C | 163.3 (9) |
C5A—Pt1—C6A—C7A | 118.5 (10) | Cl3—Pt3—C9C—C14C | −95.9 (7) |
Cl1—Pt1—C6A—C7A | −59.8 (12) | C1C—Pt3—C9C—C14C | 4.4 (17) |
C2A—Pt1—C6A—C7A | 45.7 (7) | C5C—Pt3—C9C—C10C | −72.6 (7) |
C1A—Pt1—C6A—C7A | 13.7 (7) | C6C—Pt3—C9C—C10C | −111.8 (8) |
C5A—C6A—C7A—C8A | 65.0 (14) | C2C—Pt3—C9C—C10C | −13.3 (15) |
Pt1—C6A—C7A—C8A | −14.0 (13) | Cl3—Pt3—C9C—C10C | 87.5 (7) |
C6A—C7A—C8A—C1A | 1.7 (17) | C1C—Pt3—C9C—C10C | −172.2 (10) |
C2A—C1A—C8A—C7A | −67.7 (14) | C14C—C9C—C10C—C11C | 1.4 (14) |
Pt1—C1A—C8A—C7A | 10.2 (12) | Pt3—C9C—C10C—C11C | 178.2 (7) |
C6A—Pt1—C9A—C14A | 84.4 (7) | C9C—C10C—C11C—C12C | −0.9 (15) |
C5A—Pt1—C9A—C14A | 122.8 (7) | C10C—C11C—C12C—C13C | 0.2 (16) |
Cl1—Pt1—C9A—C14A | −76.0 (7) | C11C—C12C—C13C—C14C | 0.0 (15) |
C2A—Pt1—C9A—C14A | −175.0 (10) | C12C—C13C—C14C—C9C | 0.5 (15) |
C1A—Pt1—C9A—C14A | 23.3 (14) | C10C—C9C—C14C—C13C | −1.2 (14) |
C6A—Pt1—C9A—C10A | −97.3 (7) | Pt3—C9C—C14C—C13C | −178.0 (7) |
C5A—Pt1—C9A—C10A | −58.9 (7) | C9D—Pt4—C1D—C2D | 173.1 (8) |
Cl1—Pt1—C9A—C10A | 102.4 (6) | C5D—Pt4—C1D—C2D | 71.6 (7) |
C2A—Pt1—C9A—C10A | 3.3 (15) | C6D—Pt4—C1D—C2D | 108.2 (7) |
C1A—Pt1—C9A—C10A | −158.4 (9) | Cl4—Pt4—C1D—C2D | −90.8 (6) |
C14A—C9A—C10A—C11A | 1.0 (12) | C9D—Pt4—C1D—C8D | 51.8 (13) |
Pt1—C9A—C10A—C11A | −177.4 (6) | C5D—Pt4—C1D—C8D | −49.6 (7) |
C9A—C10A—C11A—C12A | −1.2 (13) | C6D—Pt4—C1D—C8D | −13.0 (7) |
C10A—C11A—C12A—C13A | 1.3 (15) | Cl4—Pt4—C1D—C8D | 147.9 (6) |
C11A—C12A—C13A—C14A | −1.4 (16) | C2D—Pt4—C1D—C8D | −121.2 (10) |
C12A—C13A—C14A—C9A | 1.3 (16) | C8D—C1D—C2D—C3D | −0.2 (16) |
C10A—C9A—C14A—C13A | −1.1 (14) | Pt4—C1D—C2D—C3D | −96.0 (10) |
Pt1—C9A—C14A—C13A | 177.3 (8) | C8D—C1D—C2D—Pt4 | 95.8 (9) |
C9B—Pt2—C1B—C2B | 165.5 (10) | C9D—Pt4—C2D—C1D | −171.3 (10) |
C6B—Pt2—C1B—C2B | 107.4 (6) | C5D—Pt4—C2D—C1D | −106.0 (7) |
C5B—Pt2—C1B—C2B | 70.4 (6) | C6D—Pt4—C2D—C1D | −69.4 (7) |
Cl2—Pt2—C1B—C2B | −91.9 (5) | Cl4—Pt4—C2D—C1D | 90.6 (6) |
C9B—Pt2—C1B—C8B | 45.1 (15) | C9D—Pt4—C2D—C3D | −51.2 (16) |
C6B—Pt2—C1B—C8B | −13.0 (6) | C5D—Pt4—C2D—C3D | 14.1 (8) |
C5B—Pt2—C1B—C8B | −50.0 (6) | C6D—Pt4—C2D—C3D | 50.8 (8) |
C2B—Pt2—C1B—C8B | −120.4 (8) | Cl4—Pt4—C2D—C3D | −149.2 (7) |
Cl2—Pt2—C1B—C8B | 147.7 (6) | C1D—Pt4—C2D—C3D | 120.1 (11) |
C8B—C1B—C2B—C3B | −1.8 (13) | C1D—C2D—C3D—C4D | 68.0 (17) |
Pt2—C1B—C2B—C3B | −96.3 (8) | Pt4—C2D—C3D—C4D | −10.7 (15) |
C8B—C1B—C2B—Pt2 | 94.5 (8) | C2D—C3D—C4D—C5D | −3 (2) |
C9B—Pt2—C2B—C1B | −168.8 (9) | C3D—C4D—C5D—C6D | −63.2 (18) |
C6B—Pt2—C2B—C1B | −69.7 (6) | C3D—C4D—C5D—Pt4 | 15.7 (17) |
C5B—Pt2—C2B—C1B | −107.0 (6) | C9D—Pt4—C5D—C6D | −89.1 (7) |
Cl2—Pt2—C2B—C1B | 90.9 (5) | Cl4—Pt4—C5D—C6D | 173.5 (8) |
C9B—Pt2—C2B—C3B | −46.6 (13) | C2D—Pt4—C5D—C6D | 104.8 (7) |
C6B—Pt2—C2B—C3B | 52.5 (6) | C1D—Pt4—C5D—C6D | 72.2 (7) |
C5B—Pt2—C2B—C3B | 15.2 (6) | C9D—Pt4—C5D—C4D | 151.1 (8) |
Cl2—Pt2—C2B—C3B | −146.9 (6) | C6D—Pt4—C5D—C4D | −119.8 (11) |
C1B—Pt2—C2B—C3B | 122.2 (9) | Cl4—Pt4—C5D—C4D | 53.7 (15) |
C1B—C2B—C3B—C4B | 67.3 (12) | C2D—Pt4—C5D—C4D | −15.0 (8) |
Pt2—C2B—C3B—C4B | −12.8 (11) | C1D—Pt4—C5D—C4D | −47.6 (8) |
C2B—C3B—C4B—C5B | −0.4 (15) | C4D—C5D—C6D—C7D | −1.2 (16) |
C3B—C4B—C5B—C6B | −63.6 (13) | Pt4—C5D—C6D—C7D | −100.1 (10) |
C3B—C4B—C5B—Pt2 | 14.8 (12) | C4D—C5D—C6D—Pt4 | 98.9 (10) |
C9B—Pt2—C5B—C6B | −93.5 (5) | C9D—Pt4—C6D—C5D | 92.4 (7) |
C2B—Pt2—C5B—C6B | 103.8 (5) | Cl4—Pt4—C6D—C5D | −174.2 (7) |
Cl2—Pt2—C5B—C6B | 178.8 (5) | C2D—Pt4—C6D—C5D | −72.7 (7) |
C1B—Pt2—C5B—C6B | 71.4 (5) | C1D—Pt4—C6D—C5D | −104.9 (7) |
C9B—Pt2—C5B—C4B | 147.2 (7) | C9D—Pt4—C6D—C7D | −146.8 (8) |
C6B—Pt2—C5B—C4B | −119.3 (9) | C5D—Pt4—C6D—C7D | 120.8 (12) |
C2B—Pt2—C5B—C4B | −15.5 (6) | Cl4—Pt4—C6D—C7D | −53.5 (15) |
Cl2—Pt2—C5B—C4B | 59.5 (11) | C2D—Pt4—C6D—C7D | 48.1 (8) |
C1B—Pt2—C5B—C4B | −47.9 (7) | C1D—Pt4—C6D—C7D | 15.9 (8) |
C4B—C5B—C6B—C7B | −2.0 (13) | C5D—C6D—C7D—C8D | 60.8 (14) |
Pt2—C5B—C6B—C7B | −102.2 (8) | Pt4—C6D—C7D—C8D | −17.9 (13) |
C4B—C5B—C6B—Pt2 | 100.2 (8) | C6D—C7D—C8D—C1D | 6.0 (16) |
C9B—Pt2—C6B—C5B | 87.4 (5) | C2D—C1D—C8D—C7D | −70.3 (14) |
C2B—Pt2—C6B—C5B | −73.1 (5) | Pt4—C1D—C8D—C7D | 8.2 (12) |
Cl2—Pt2—C6B—C5B | −178.9 (5) | C5D—Pt4—C9D—C14D | 126.8 (7) |
C1B—Pt2—C6B—C5B | −105.4 (5) | C6D—Pt4—C9D—C14D | 88.7 (7) |
C9B—Pt2—C6B—C7B | −154.2 (6) | Cl4—Pt4—C9D—C14D | −70.9 (7) |
C5B—Pt2—C6B—C7B | 118.4 (8) | C2D—Pt4—C9D—C14D | −169.3 (11) |
C2B—Pt2—C6B—C7B | 45.3 (6) | C1D—Pt4—C9D—C14D | 25.6 (14) |
Cl2—Pt2—C6B—C7B | −60.5 (10) | C5D—Pt4—C9D—C10D | −53.9 (7) |
C1B—Pt2—C6B—C7B | 13.0 (6) | C6D—Pt4—C9D—C10D | −92.0 (7) |
C5B—C6B—C7B—C8B | 67.7 (12) | Cl4—Pt4—C9D—C10D | 108.4 (6) |
Pt2—C6B—C7B—C8B | −11.9 (11) | C2D—Pt4—C9D—C10D | 10.0 (16) |
C6B—C7B—C8B—C1B | −1.1 (15) | C1D—Pt4—C9D—C10D | −155.1 (9) |
C2B—C1B—C8B—C7B | −65.2 (13) | C14D—C9D—C10D—C11D | −1.0 (12) |
Pt2—C1B—C8B—C7B | 11.7 (11) | Pt4—C9D—C10D—C11D | 179.7 (6) |
C6B—Pt2—C9B—C14B | 50.4 (7) | C9D—C10D—C11D—C12D | 0.5 (13) |
C5B—Pt2—C9B—C14B | 88.9 (7) | C10D—C11D—C12D—C13D | 0.8 (14) |
C2B—Pt2—C9B—C14B | 149.2 (9) | C11D—C12D—C13D—C14D | −1.5 (16) |
Cl2—Pt2—C9B—C14B | −109.6 (7) | C12D—C13D—C14D—C9D | 0.9 (16) |
C1B—Pt2—C9B—C14B | −6.2 (17) | C10D—C9D—C14D—C13D | 0.3 (13) |
C6B—Pt2—C9B—C10B | −127.9 (7) | Pt4—C9D—C14D—C13D | 179.6 (7) |
C5B—Pt2—C9B—C10B | −89.3 (7) | C1A—C2A—C5A—C6A | 1.1 (8) |
C2B—Pt2—C9B—C10B | −29.1 (13) | C3A—C4A—C7A—C8A | −0.1 (9) |
Cl2—Pt2—C9B—C10B | 72.2 (6) | C3A—C2A—C1A—C8A | 2.4 (14) |
C1B—Pt2—C9B—C10B | 175.5 (10) | C4A—C5A—C6A—C7A | −0.6 (14) |
C14B—C9B—C10B—C11B | −2.0 (12) | C2A—C3A—C4A—C5A | −1.1 (18) |
Pt2—C9B—C10B—C11B | 176.3 (7) | C6A—C7A—C8A—C1A | 1.7 (17) |
C9B—C10B—C11B—C12B | 0.8 (14) | C1B—C2B—C5B—C6B | 0.5 (7) |
C10B—C11B—C12B—C13B | 0.2 (15) | C3B—C4B—C7B—C8B | 0.5 (8) |
C11B—C12B—C13B—C14B | 0.1 (14) | C3B—C2B—C1B—C8B | −1.8 (13) |
C10B—C9B—C14B—C13B | 2.4 (13) | C4B—C5B—C6B—C7B | −2.0 (13) |
Pt2—C9B—C14B—C13B | −175.9 (6) | C2B—C3B—C4B—C5B | −0.4 (15) |
C12B—C13B—C14B—C9B | −1.5 (14) | C6B—C7B—C8B—C1B | −1.1 (15) |
C9C—Pt3—C1C—C2C | 168.5 (10) | C1C—C2C—C5C—C6C | −0.7 (8) |
C5C—Pt3—C1C—C2C | 68.9 (6) | C3C—C4C—C7C—C8C | −1.2 (8) |
C6C—Pt3—C1C—C2C | 106.6 (6) | C3C—C2C—C1C—C8C | 0.7 (15) |
Cl3—Pt3—C1C—C2C | −91.8 (6) | C4C—C5C—C6C—C7C | 2.5 (13) |
C9C—Pt3—C1C—C8C | 48.8 (16) | C2C—C3C—C4C—C5C | 2.1 (15) |
C5C—Pt3—C1C—C8C | −50.9 (7) | C6C—C7C—C8C—C1C | 4.4 (16) |
C6C—Pt3—C1C—C8C | −13.2 (7) | C1D—C2D—C5D—C6D | 0.3 (8) |
C2C—Pt3—C1C—C8C | −119.8 (10) | C3D—C4D—C7D—C8D | −0.6 (10) |
Cl3—Pt3—C1C—C8C | 148.4 (6) | C3D—C2D—C1D—C8D | −0.2 (16) |
C8C—C1C—C2C—C3C | 0.7 (15) | C4D—C5D—C6D—C7D | −1.2 (16) |
Pt3—C1C—C2C—C3C | −95.3 (9) | C2D—C3D—C4D—C5D | −3 (2) |
C8C—C1C—C2C—Pt3 | 96.0 (9) | C6D—C7D—C8D—C1D | 6.0 (16) |
Experimental details
Crystal data | |
Chemical formula | [Pt(C6H5)Cl(C8H8)] |
Mr | 411.78 |
Crystal system, space group | Triclinic, P1 |
Temperature (K) | 293 |
a, b, c (Å) | 13.1746 (9), 13.5924 (9), 14.7998 (10) |
α, β, γ (°) | 90.199 (1), 105.024 (1), 99.466 (1) |
V (Å3) | 2521.9 (3) |
Z | 8 |
Radiation type | Mo Kα |
µ (mm−1) | 11.31 |
Crystal size (mm) | 0.25 × 0.20 × 0.15 |
Data collection | |
Diffractometer | Bruker SMART 1000 CCD |
Absorption correction | Multi-scan (SADABS; Bruker, 2000) |
Tmin, Tmax | 0.571, 1.000 |
No. of measured, independent and observed [I > 2σ(I)] reflections | 14816, 10050, 7293 |
Rint | 0.021 |
(sin θ/λ)max (Å−1) | 0.625 |
Refinement | |
R[F2 > 2σ(F2)], wR(F2), S | 0.038, 0.081, 0.98 |
No. of reflections | 10050 |
No. of parameters | 577 |
H-atom treatment | H-atom parameters constrained |
Δρmax, Δρmin (e Å−3) | 1.42, −1.11 |
Computer programs: SMART (Bruker, 2000), SAINT (Bruker, 2000), SAINT, SHELXS97 (Sheldrick, 1997), SHELXL97 (Sheldrick, 1997), ORTEP-3 (Farrugia, 1997), SHELXL97.
Pt—Ligand | A | B | C | D |
Pt—Cl | 2.304 (2) | 2.338 (2) | 2.329 (2) | 2.307 (2) |
Pt—C1 | 2.329 (8) | 2.343 (8) | 2.340 (8) | 2.316 (9) |
Pt—C2 | 2.321 (8) | 2.316 (8) | 2.327 (9) | 2.311 (9) |
Pt—C5 | 2.127 (8) | 2.118 (8) | 2.125 (8) | 2.121 (8) |
Pt—C6 | 2.113 (8) | 2.114 (8) | 2.130 (7) | 2.141 (9) |
Pt—C9 | 2.009 (8) | 1.998 (7) | 2.025 (9) | 2.010 (8) |
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The crystal structure analysis of the title complex, [Pt(C6H5)Cl(C8H8)], reveals that an asymmetric unit contains four chemically equivalent, but crystallographically independent molecules (Fig. 1).
In the complex, the central PtII ion lies in an essentially square-planar environment defined by the Cl and σ-bonded phenyl C atoms and by the two midpoints (M1x, M2x; x = a, b, c, d) of the π-coordinated double bonds of the 1,3,5,7-cyclooctatetraene (cot) ligand (M1x and M2x denote the midpoints of the olefinic bonds C1x—C2x and C5x—C6x, respectively). The Pt, Cl, C9x atoms and the midpoints lie in a coordination plane with the largest deviation of 0.031 Å (C9b) from the least-squares plane, and with bond angles in the range 84.8°–94.8°. The dihedral angles between the respective least-squares planes and phenyl rings in four complexes are 76.93°, 71.16°, 85.90° or 71.73°.
Owing to the different trans influences of the Cl atom and phenyl group, the Pt—C bonds trans to C9x are on average 0.201 Å longer than those trans to Cl (mean lengths: Pt—C1x/C2x = 2.325 Å, Pt—C5x/C6x = 2.124 Å). The mean distances between the Pt atom and the midpoints are 2.225 Å (M1x) and 2.005 Å (M2x). The COT ligand coordinates symmetrically to the Pt atom in the "tub" conformation, and displays some increase in the coordinated double-bond distances (1.352 (12)–1.428 (12) Å) compared to the non-coordinated double bonds (1.280 (11)–1.327 (12) Å). The four coordinating C atoms (C1x, C2x, C5x and C6x) and the four non-coordinating C atoms (C3x, C4x, C7x and C8x) lie on respective planes, with the torsion angles C1x—C2x—C5x—C6x = -0.7 (8)–1.1 (8)° and C3x—C4x—C7x—C8x = -1.2 (8)–0.5 (8)°. The Pt atom is displaced on average by 1.550 Å from the plane C1x/C2x/C5x/C6x, and by 2.495 Å from the plane C3x/C4x/C7x/C8x. In the complex, the cot ring angles lie in the range 120.1 (8)°–124.7 (9)°.