Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536807048921/hk2334sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536807048921/hk2334Isup2.hkl |
CCDC reference: 667140
Key indicators
- Single-crystal X-ray study
- T = 150 K
- Mean (C-C) = 0.006 Å
- R factor = 0.052
- wR factor = 0.147
- Data-to-parameter ratio = 19.4
checkCIF/PLATON results
No syntax errors found
Alert level C DIFMX01_ALERT_2_C The maximum difference density is > 0.1*ZMAX*0.75 _refine_diff_density_max given = 3.382 Test value = 2.625 DIFMX02_ALERT_1_C The maximum difference density is > 0.1*ZMAX*0.75 The relevant atom site should be identified. PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density .... 2.26 PLAT097_ALERT_2_C Maximum (Positive) Residual Density ............ 3.38 e/A PLAT180_ALERT_3_C Check Cell Rounding: # of Values Ending with 0 = 3 PLAT764_ALERT_4_C Overcomplete CIF Bond List Detected (Rep/Expd) . 1.11 Ratio
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 6 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 3 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 1 ALERT type 4 Improvement, methodology, query or suggestion 0 ALERT type 5 Informative message, check
Compound (I) was prepared from the chloride derivative (II) by the reaction with boron tribromide in dichloromethane. Starting complex (II) (0.22 g, 0.69 mmol) was dissolved in dry dichloromethane (20 ml) and boron tribromide (0.47 mmol, 0.045 ml) was added. The green-coloured reaction mixture was stirred for 2 h at room temperature and volatiles were evaporated in vacuo. The solid residue was washed three times with hexane (10 ml) and dried in vacuo (yield; 0.2 g, 75%). Upon slow evaporation of saturated chloroform solution at 270 K, green crystals of (I) suitable for X-ray analysis were obtained.
The highest peak in the final difference electron-density map is located 1.05 Å from the Br1 atom. H atoms were positioned geometrically, with C—H = 0.93 and 0.97 Å, for aromatic and methyl H atoms and constrained to ride on their parent atoms, with Uiso(H) = xUeq(C), where x = 1.2 for aromatic H and x = 1.5 for methyl H atoms.
Group 4 cyclopentadienyl complexes belong to important class of catalysts for methylalumoxane-promoted polymerization of olefines. In order to find a relationship between the structure and catalytic activity, large series of variously substituted derivatives have been synthesized. It was found that incorporation of short interannular bridge connecting both cyclopentadienyl rings leads to disclosuring of electronically unsaturated central metal atom that is better accessible to be attacked by electron-rich olefin. We prepared the title complex, (I), in the framework of our investigation of catalytically active cyclopentadienyl complexes and we report herein its crystal structure.
In the molecule of the title compound, (I), Ti1 and C6 atoms are located on a crystallographic C2 axis (Fig. 1). It is a typical ansa-metallocene structure with two cyclopentadienyl rings interconnected together with propylidene bridge. The TiIV centre is in a distorted tetrahedral environment involving two η5-bonded cyclopentadienyl rings of (C13H14)2- ligand and two Br atoms (Table 1).
In (I), the angle between the planes of cyclopentadienyl rings is 65.8 (3)°, in which it reflects the degree of the disclosure of the central C6 atom. In the analogous dichloride {TiCl2[(C5H4)2C(CH3)2]}, (II), (Koch et al., 2000) and difluoride {TiF2[(C5H4)2C(CH3)2]}, (III), (Picka et al., 2005) complexes, the observed angles are 66.8 (10)° in (II) and 65.76 (9)° in (III).
The Ti1—Cg [2.045 (2) Å; Cg is the centroid of cyclopentadienyl ring] distance in (I) is shorter than the reported value [Ti—Cg = 2.193 Å] in (II), but it is nearly the same with the corresponding values [Ti1—Cg1 = 2.0558 (7) Å and Ti1—Cg2 = 2.0567 (8) Å] in (III). In (I), the Ti1—Br1 distance is 2.5115 (7) Å. The constraining of the Cg—Ti—Cg angle to a value of 121.32 (9)° is caused by the presence of the short 2,2-propylidene bridge between the two cyclopenta- dienyl rings.
On the inspection of ascertained geometric parameters, it is evident that the substitution of halide ligands in ansa-complexes of this type has no significant impact on the structure of [Ti(C13H14)]2+ unit.
For related structures, see: Koch et al. (2000); Picka et al. (2005).
Data collection: COLLECT (Hooft, 1998) and DENZO (Otwinowski & Minor, 1997); cell refinement: COLLECT (Hooft, 1998) and DENZO (Otwinowski & Minor, 1997); data reduction: COLLECT (Hooft, 1998) and DENZO (Otwinowski & Minor, 1997); program(s) used to solve structure: SIR92 (Altomare et al., 1994); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: PLATON (Spek, 2003); software used to prepare material for publication: enCIFer (Allen et al., 2004).
Fig. 1. The molecular structure of the title molecule, with the atom-numbering scheme. Displacement ellipsoids are drawn at the 50% probability level [symmetry code (a): 2 - x, y, 3/2 - z]. |
[TiBr2(C13H14)] | F(000) = 736 |
Mr = 377.96 | Dx = 1.954 Mg m−3 |
Monoclinic, C2/c | Mo Kα radiation, λ = 0.71073 Å |
Hall symbol: -C 2yc | Cell parameters from 5340 reflections |
a = 13.1890 (4) Å | θ = 1–27.5° |
b = 9.7180 (3) Å | µ = 6.85 mm−1 |
c = 10.8200 (3) Å | T = 150 K |
β = 112.0801 (18)° | Prism, green |
V = 1285.10 (7) Å3 | 0.22 × 0.15 × 0.08 mm |
Z = 4 |
Nonius KappaCCD area-detector diffractometer | 1475 independent reflections |
Radiation source: fine-focus sealed tube | 1333 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.079 |
Detector resolution: 9.091 pixels mm-1 | θmax = 27.5°, θmin = 2.7° |
φ and ω scans | h = −17→17 |
Absorption correction: integration (Gaussian; Coppens, 1970) | k = −12→12 |
Tmin = 0.274, Tmax = 0.721 | l = −14→14 |
10067 measured reflections |
Refinement on F2 | Secondary atom site location: difference Fourier map |
Least-squares matrix: full | Hydrogen site location: inferred from neighbouring sites |
R[F2 > 2σ(F2)] = 0.053 | H-atom parameters constrained |
wR(F2) = 0.147 | w = 1/[σ2(Fo2) + (0.0967P)2 + 2.0144P] where P = (Fo2 + 2Fc2)/3 |
S = 1.17 | (Δ/σ)max < 0.001 |
1475 reflections | Δρmax = 3.38 e Å−3 |
76 parameters | Δρmin = −1.50 e Å−3 |
0 restraints | Extinction correction: SHELXL97 (Sheldrick, 1997), Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4 |
Primary atom site location: structure-invariant direct methods | Extinction coefficient: 0.0032 (9) |
[TiBr2(C13H14)] | V = 1285.10 (7) Å3 |
Mr = 377.96 | Z = 4 |
Monoclinic, C2/c | Mo Kα radiation |
a = 13.1890 (4) Å | µ = 6.85 mm−1 |
b = 9.7180 (3) Å | T = 150 K |
c = 10.8200 (3) Å | 0.22 × 0.15 × 0.08 mm |
β = 112.0801 (18)° |
Nonius KappaCCD area-detector diffractometer | 1475 independent reflections |
Absorption correction: integration (Gaussian; Coppens, 1970) | 1333 reflections with I > 2σ(I) |
Tmin = 0.274, Tmax = 0.721 | Rint = 0.079 |
10067 measured reflections |
R[F2 > 2σ(F2)] = 0.053 | 0 restraints |
wR(F2) = 0.147 | H-atom parameters constrained |
S = 1.17 | Δρmax = 3.38 e Å−3 |
1475 reflections | Δρmin = −1.50 e Å−3 |
76 parameters |
Experimental. M.p.: 610 K (dec.) Spectroscopic analysis: 1H NMR (CDCl3, δ, p.p.m.): 6.98 (m, 4H), 5.72 (m, 4H), 1.83 (s, 6H). 13C NMR (CDCl3, δ, p.p.m.): 23.3, 36.8, 114.2, 115.5, 131.3. IR (KBr disc, cm-1): 3124 (m), 3101 (m), 3087 (m), 2980 (m), 2967 (m), 2855 (w), 1479 (w), 1465 (m), 1442 (w), 1416 (m), 1383 (m), 1374 (w), 1271 (s), 1225 (w), 1152 (m), 1074 (w), 1048 (m), 947 (w), 907 (m), 885 (w), 875 (m), 845 (w), 829 (s), 817 (s), 733 (s), 733 (s), 706 (m), 608 (w), 464 (m), 424 (m), 319 (m); Raman (quartz capillary, cm-1): 2123 (m), 3100 (m), 3086 (w), 2988 (w), 2941(w), 2918(w), 2870 (w), 1481 (w), 1465 (w), 1447 (w), 1408 (m), 1339 (w), 1348 (w), 1271 (m), 1225 (w), 1152 (m), 1082 (w), 1065 (w), 950 (w), 875 (m), 847 (w), 826 (w), 733 (w), 548 (w), 462 (m) 424 (m), 367 (m), 334 (w), 323 (w), 262 (s), 207 (w), 169 (s), 157 (m), 116 (s), 84 (s); UV-Vis (CH2Cl2, maxima at nm): 593, 406, 319(sh), 271; Elemental analysis, calculated for C13H14Br2Ti: C 41.31, H 3.73; found: C 41.12, H 3.75. |
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 | ||
Ti1 | 1.0000 | 0.31726 (9) | 0.7500 | 0.0164 (3) | |
Br1 | 1.15259 (4) | 0.48873 (4) | 0.84124 (4) | 0.0255 (3) | |
C1 | 1.0122 (4) | 0.1080 (4) | 0.6515 (4) | 0.0208 (8) | |
C2 | 1.1089 (4) | 0.1829 (4) | 0.6708 (4) | 0.0229 (9) | |
H2 | 1.1787 | 0.1604 | 0.7305 | 0.027* | |
C3 | 1.0818 (4) | 0.2977 (5) | 0.5840 (5) | 0.0283 (10) | |
H3 | 1.1311 | 0.3615 | 0.5749 | 0.034* | |
C4 | 0.9700 (4) | 0.2992 (4) | 0.5152 (4) | 0.0276 (10) | |
H4 | 0.9308 | 0.3643 | 0.4525 | 0.033* | |
C5 | 0.9253 (4) | 0.1831 (4) | 0.5574 (4) | 0.0235 (9) | |
H5 | 0.8515 | 0.1604 | 0.5281 | 0.028* | |
C6 | 1.0000 | 0.0042 (5) | 0.7500 | 0.0210 (13) | |
C7 | 0.8971 (4) | −0.0858 (5) | 0.6889 (5) | 0.0302 (10) | |
H7A | 0.8859 | −0.1378 | 0.7581 | 0.045* | |
H7B | 0.9065 | −0.1476 | 0.6248 | 0.045* | |
H7C | 0.8347 | −0.0281 | 0.6456 | 0.045* |
U11 | U22 | U33 | U12 | U13 | U23 | |
Ti1 | 0.0165 (5) | 0.0176 (5) | 0.0146 (5) | 0.000 | 0.0053 (4) | 0.000 |
Br1 | 0.0183 (4) | 0.0283 (3) | 0.0276 (4) | −0.00664 (14) | 0.0059 (3) | −0.00450 (15) |
C1 | 0.028 (2) | 0.0198 (18) | 0.017 (2) | 0.0003 (16) | 0.0108 (17) | −0.0039 (15) |
C2 | 0.026 (2) | 0.025 (2) | 0.024 (2) | 0.0030 (16) | 0.0167 (19) | −0.0037 (16) |
C3 | 0.037 (3) | 0.028 (2) | 0.030 (2) | −0.0029 (19) | 0.025 (2) | −0.0050 (19) |
C4 | 0.048 (3) | 0.021 (2) | 0.016 (2) | 0.0031 (19) | 0.014 (2) | −0.0008 (16) |
C5 | 0.028 (2) | 0.025 (2) | 0.015 (2) | −0.0020 (16) | 0.0046 (18) | −0.0031 (16) |
C6 | 0.021 (3) | 0.018 (3) | 0.021 (3) | 0.000 | 0.005 (3) | 0.000 |
C7 | 0.040 (3) | 0.024 (2) | 0.027 (2) | −0.0103 (19) | 0.014 (2) | −0.0057 (18) |
Ti1—C1i | 2.329 (4) | C1—C6 | 1.520 (5) |
Ti1—C1 | 2.329 (4) | C2—C3 | 1.415 (6) |
Ti1—C2i | 2.330 (4) | C2—H2 | 0.9300 |
Ti1—C2 | 2.330 (4) | C3—C4 | 1.380 (7) |
Ti1—C5 | 2.339 (4) | C3—H3 | 0.9300 |
Ti1—C5i | 2.339 (4) | C4—C5 | 1.425 (6) |
Ti1—C3 | 2.425 (4) | C4—H4 | 0.9300 |
Ti1—C3i | 2.425 (4) | C5—H5 | 0.9300 |
Ti1—C4 | 2.426 (4) | C6—C1i | 1.520 (5) |
Ti1—C4i | 2.426 (4) | C6—C7 | 1.539 (5) |
Ti1—Br1 | 2.5116 (7) | C6—C7i | 1.539 (5) |
Ti1—Br1i | 2.5116 (7) | C7—H7A | 0.9600 |
C1—C2 | 1.414 (6) | C7—H7B | 0.9600 |
C1—C5 | 1.415 (6) | C7—H7C | 0.9600 |
C1i—Ti1—C1 | 58.40 (18) | C4i—Ti1—Br1 | 81.10 (12) |
C1i—Ti1—C2i | 35.34 (15) | C1i—Ti1—Br1i | 125.18 (11) |
C1—Ti1—C2i | 80.63 (14) | C1—Ti1—Br1i | 125.60 (11) |
C1i—Ti1—C2 | 80.63 (14) | C2i—Ti1—Br1i | 90.16 (11) |
C1—Ti1—C2 | 35.34 (15) | C2—Ti1—Br1i | 137.81 (11) |
C2i—Ti1—C2 | 111.8 (2) | C5—Ti1—Br1i | 90.74 (11) |
C1i—Ti1—C5 | 80.95 (15) | C5i—Ti1—Br1i | 136.63 (11) |
C1—Ti1—C5 | 35.29 (15) | C3—Ti1—Br1i | 105.95 (12) |
C2i—Ti1—C5 | 84.49 (16) | C3i—Ti1—Br1i | 80.16 (12) |
C2—Ti1—C5 | 58.06 (16) | C4—Ti1—Br1i | 81.10 (12) |
C1i—Ti1—C5i | 35.29 (15) | C4i—Ti1—Br1i | 104.53 (12) |
C1—Ti1—C5i | 80.95 (15) | Br1—Ti1—Br1i | 96.87 (4) |
C2i—Ti1—C5i | 58.06 (16) | C2—C1—C5 | 106.4 (4) |
C2—Ti1—C5i | 84.49 (16) | C2—C1—C6 | 124.4 (4) |
C5—Ti1—C5i | 112.2 (2) | C5—C1—C6 | 125.2 (3) |
C1i—Ti1—C3 | 113.39 (14) | C2—C1—Ti1 | 72.4 (2) |
C1—Ti1—C3 | 57.75 (14) | C5—C1—Ti1 | 72.7 (2) |
C2i—Ti1—C3 | 137.38 (15) | C6—C1—Ti1 | 102.4 (2) |
C2—Ti1—C3 | 34.55 (15) | C1—C2—C3 | 108.6 (4) |
C5—Ti1—C3 | 56.78 (16) | C1—C2—Ti1 | 72.3 (2) |
C5i—Ti1—C3 | 117.42 (16) | C3—C2—Ti1 | 76.4 (2) |
C1i—Ti1—C3i | 57.75 (14) | C1—C2—H2 | 125.7 |
C1—Ti1—C3i | 113.39 (14) | C3—C2—H2 | 125.7 |
C2i—Ti1—C3i | 34.55 (15) | Ti1—C2—H2 | 117.5 |
C2—Ti1—C3i | 137.38 (15) | C4—C3—C2 | 108.5 (4) |
C5—Ti1—C3i | 117.42 (16) | C4—C3—Ti1 | 73.5 (2) |
C5i—Ti1—C3i | 56.78 (16) | C2—C3—Ti1 | 69.0 (2) |
C3—Ti1—C3i | 171.0 (2) | C4—C3—H3 | 125.7 |
C1i—Ti1—C4 | 113.82 (14) | C2—C3—H3 | 125.7 |
C1—Ti1—C4 | 57.97 (14) | Ti1—C3—H3 | 123.3 |
C2i—Ti1—C4 | 117.65 (16) | C3—C4—C5 | 107.8 (4) |
C2—Ti1—C4 | 56.95 (16) | C3—C4—Ti1 | 73.5 (2) |
C5—Ti1—C4 | 34.74 (15) | C5—C4—Ti1 | 69.3 (2) |
C5i—Ti1—C4 | 137.81 (15) | C3—C4—H4 | 126.1 |
C3—Ti1—C4 | 33.06 (18) | C5—C4—H4 | 126.1 |
C3i—Ti1—C4 | 145.77 (18) | Ti1—C4—H4 | 122.8 |
C1i—Ti1—C4i | 57.97 (14) | C1—C5—C4 | 108.6 (4) |
C1—Ti1—C4i | 113.82 (14) | C1—C5—Ti1 | 72.0 (2) |
C2i—Ti1—C4i | 56.95 (16) | C4—C5—Ti1 | 76.0 (2) |
C2—Ti1—C4i | 117.65 (16) | C1—C5—H5 | 125.7 |
C5—Ti1—C4i | 137.81 (15) | C4—C5—H5 | 125.7 |
C5i—Ti1—C4i | 34.74 (15) | Ti1—C5—H5 | 118.2 |
C3—Ti1—C4i | 145.77 (18) | C1—C6—C1i | 96.8 (4) |
C3i—Ti1—C4i | 33.06 (18) | C1—C6—C7 | 112.6 (2) |
C4—Ti1—C4i | 171.7 (2) | C1i—C6—C7 | 111.7 (2) |
C1i—Ti1—Br1 | 125.60 (11) | C1—C6—C7i | 111.7 (2) |
C1—Ti1—Br1 | 125.18 (11) | C1i—C6—C7i | 112.6 (2) |
C2i—Ti1—Br1 | 137.81 (11) | C7—C6—C7i | 110.8 (5) |
C2—Ti1—Br1 | 90.16 (11) | C6—C7—H7A | 109.5 |
C5—Ti1—Br1 | 136.63 (11) | C6—C7—H7B | 109.5 |
C5i—Ti1—Br1 | 90.74 (11) | H7A—C7—H7B | 109.5 |
C3—Ti1—Br1 | 80.16 (12) | C6—C7—H7C | 109.5 |
C3i—Ti1—Br1 | 105.95 (12) | H7A—C7—H7C | 109.5 |
C4—Ti1—Br1 | 104.53 (12) | H7B—C7—H7C | 109.5 |
Symmetry code: (i) −x+2, y, −z+3/2. |
Experimental details
Crystal data | |
Chemical formula | [TiBr2(C13H14)] |
Mr | 377.96 |
Crystal system, space group | Monoclinic, C2/c |
Temperature (K) | 150 |
a, b, c (Å) | 13.1890 (4), 9.7180 (3), 10.8200 (3) |
β (°) | 112.0801 (18) |
V (Å3) | 1285.10 (7) |
Z | 4 |
Radiation type | Mo Kα |
µ (mm−1) | 6.85 |
Crystal size (mm) | 0.22 × 0.15 × 0.08 |
Data collection | |
Diffractometer | Nonius KappaCCD area-detector |
Absorption correction | Integration (Gaussian; Coppens, 1970) |
Tmin, Tmax | 0.274, 0.721 |
No. of measured, independent and observed [I > 2σ(I)] reflections | 10067, 1475, 1333 |
Rint | 0.079 |
(sin θ/λ)max (Å−1) | 0.649 |
Refinement | |
R[F2 > 2σ(F2)], wR(F2), S | 0.053, 0.147, 1.17 |
No. of reflections | 1475 |
No. of parameters | 76 |
H-atom treatment | H-atom parameters constrained |
Δρmax, Δρmin (e Å−3) | 3.38, −1.50 |
Computer programs: COLLECT (Hooft, 1998) and DENZO (Otwinowski & Minor, 1997), SIR92 (Altomare et al., 1994), SHELXL97 (Sheldrick, 1997), PLATON (Spek, 2003), enCIFer (Allen et al., 2004).
Ti—Cg1 | 2.045 (2) | C1—C6—C1a | 96.8 (4) |
Ti—Br1 | 2.5115 (7) | C7—C6—C7a | 110.8 (4) |
Cg1—Ti—Cg1a | 121.32 (9) | Pr1—C1—C6 | 15.5 (3) |
Br1—Ti—Br1a | 96.87 (3) | Pr1—Pr1a | 65.8 (3) |
Cg1 and Cg1a are the centroids defined by atoms C1–C5 and C1a–C5a, respectively. Pr1 and Pr1a are the ring planes defined by atoms C1–C5 and C1a–C5a, respectively [Symmetry code: (a) 2 - x, y, 3/2 - z]. |
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Group 4 cyclopentadienyl complexes belong to important class of catalysts for methylalumoxane-promoted polymerization of olefines. In order to find a relationship between the structure and catalytic activity, large series of variously substituted derivatives have been synthesized. It was found that incorporation of short interannular bridge connecting both cyclopentadienyl rings leads to disclosuring of electronically unsaturated central metal atom that is better accessible to be attacked by electron-rich olefin. We prepared the title complex, (I), in the framework of our investigation of catalytically active cyclopentadienyl complexes and we report herein its crystal structure.
In the molecule of the title compound, (I), Ti1 and C6 atoms are located on a crystallographic C2 axis (Fig. 1). It is a typical ansa-metallocene structure with two cyclopentadienyl rings interconnected together with propylidene bridge. The TiIV centre is in a distorted tetrahedral environment involving two η5-bonded cyclopentadienyl rings of (C13H14)2- ligand and two Br atoms (Table 1).
In (I), the angle between the planes of cyclopentadienyl rings is 65.8 (3)°, in which it reflects the degree of the disclosure of the central C6 atom. In the analogous dichloride {TiCl2[(C5H4)2C(CH3)2]}, (II), (Koch et al., 2000) and difluoride {TiF2[(C5H4)2C(CH3)2]}, (III), (Picka et al., 2005) complexes, the observed angles are 66.8 (10)° in (II) and 65.76 (9)° in (III).
The Ti1—Cg [2.045 (2) Å; Cg is the centroid of cyclopentadienyl ring] distance in (I) is shorter than the reported value [Ti—Cg = 2.193 Å] in (II), but it is nearly the same with the corresponding values [Ti1—Cg1 = 2.0558 (7) Å and Ti1—Cg2 = 2.0567 (8) Å] in (III). In (I), the Ti1—Br1 distance is 2.5115 (7) Å. The constraining of the Cg—Ti—Cg angle to a value of 121.32 (9)° is caused by the presence of the short 2,2-propylidene bridge between the two cyclopenta- dienyl rings.
On the inspection of ascertained geometric parameters, it is evident that the substitution of halide ligands in ansa-complexes of this type has no significant impact on the structure of [Ti(C13H14)]2+ unit.