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The two 2-methyl­quinolin-8-olate anions in the title complex, [Ti(C10H8NO)2(C3H7O)2], chelate the TiIV atom, which shows an all-cis distorted octa­hedral N2O4 coordination geometry.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536808035460/tk2320sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536808035460/tk2320Isup2.hkl
Contains datablock I

CCDC reference: 712277

Key indicators

  • Single-crystal X-ray study
  • T = 100 K
  • Mean [sigma](C-C)= 0.002 Å
  • R factor = 0.032
  • wR factor = 0.088
  • Data-to-parameter ratio = 18.0

checkCIF/PLATON results

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Related literature top

For the synthesis, see: Bickley & Nick (1979); Harrod & Taylor (1975). For the crystal structure of bis(isopropoxy)bis(quinolin-8-olato)titanium, see: Zeng et al. (2002).

Experimental top

8-Hydroxy-2-methylquinoline (1.59 g, 10 mmol) was added to the titanium isopropoxide (2.84 g, 10 mmol) in toluene (20 ml) at room temperature. The mixture was stirred for a day and than solvent was removed under reduced pressure to furnish an orange solid. The solid was crystallized from dichloromethane and n-hexane (1:1) to give yellow crystals, m.p. 445 K. IR (KBr, cm-1): 1575 (CC, CN), 1236 (C—O). 1H NMR (CDCl3, p.p.m.): 0.94 (CH3, doublet), 1.14 (CH3, doublet), 2.83 (CH3, singlet), 4.61 (CH, quartet), 6.9–8.58 (aromatic H atoms).

Refinement top

Hydrogen atoms were placed in their calculated positions (C—H 0.95–0.98 Å) and were treated as riding on their parent atoms, with U(H) set to 1.2–1.5 times Ueq(C).

Computing details top

Data collection: APEX2 (Bruker, 2007); cell refinement: APEX2 (Bruker, 2007); data reduction: SAINT (Bruker, 2007); program(s) used to solve structure: SHELXS97 (Sheldrick, 2008); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008); molecular graphics: X-SEED (Barbour, 2001); software used to prepare material for publication: publCIF (Westrip, 2008).

Figures top
[Figure 1] Fig. 1. Thermal ellipsoid plot (Barbour, 2001) of Ti(C10H8NO)2(C3H7O)2 at the 70% probability level showing atom labelling. Hydrogen atoms are drawn as spheres of arbitrary radius.
Bis(isopropoxido-κO)bis(2-methylquinolin-8-olato- κ2N,O)titanium(IV) top
Crystal data top
[Ti(C10H8NO)2(C3H7O)2]F(000) = 1016
Mr = 482.42Dx = 1.343 Mg m3
Monoclinic, P21/cMo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ybcCell parameters from 6457 reflections
a = 9.5851 (2) Åθ = 2.2–28.3°
b = 13.5768 (2) ŵ = 0.39 mm1
c = 18.7779 (3) ÅT = 100 K
β = 102.559 (1)°Irregular chip, yellow
V = 2385.19 (7) Å30.35 × 0.25 × 0.15 mm
Z = 4
Data collection top
Bruker SMART APEX
diffractometer
5467 independent reflections
Radiation source: fine-focus sealed tube4651 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.025
ω scansθmax = 27.5°, θmin = 2.2°
Absorption correction: multi-scan
(SADABS; Sheldrick, 1996)
h = 1211
Tmin = 0.875, Tmax = 0.943k = 1717
16391 measured reflectionsl = 2424
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)] = 0.032Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.088H-atom parameters constrained
S = 1.03 w = 1/[σ2(Fo2) + (0.0394P)2 + 1.3426P]
where P = (Fo2 + 2Fc2)/3
5467 reflections(Δ/σ)max = 0.001
304 parametersΔρmax = 0.39 e Å3
0 restraintsΔρmin = 0.39 e Å3
Crystal data top
[Ti(C10H8NO)2(C3H7O)2]V = 2385.19 (7) Å3
Mr = 482.42Z = 4
Monoclinic, P21/cMo Kα radiation
a = 9.5851 (2) ŵ = 0.39 mm1
b = 13.5768 (2) ÅT = 100 K
c = 18.7779 (3) Å0.35 × 0.25 × 0.15 mm
β = 102.559 (1)°
Data collection top
Bruker SMART APEX
diffractometer
5467 independent reflections
Absorption correction: multi-scan
(SADABS; Sheldrick, 1996)
4651 reflections with I > 2σ(I)
Tmin = 0.875, Tmax = 0.943Rint = 0.025
16391 measured reflections
Refinement top
R[F2 > 2σ(F2)] = 0.0320 restraints
wR(F2) = 0.088H-atom parameters constrained
S = 1.03Δρmax = 0.39 e Å3
5467 reflectionsΔρmin = 0.39 e Å3
304 parameters
Special details top

Geometry. All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Ti10.36712 (3)0.433571 (18)0.241664 (14)0.01288 (8)
O10.26537 (11)0.55637 (7)0.23824 (6)0.0166 (2)
O20.46090 (11)0.31617 (7)0.28355 (5)0.0153 (2)
O30.49414 (11)0.48288 (8)0.19514 (6)0.0187 (2)
O40.24248 (11)0.37144 (8)0.16802 (5)0.0171 (2)
N10.19366 (13)0.41035 (9)0.31601 (6)0.0142 (2)
N20.51257 (13)0.48222 (9)0.35581 (6)0.0145 (2)
C10.16171 (16)0.57482 (11)0.27306 (8)0.0169 (3)
C20.09311 (17)0.66473 (12)0.27024 (9)0.0219 (3)
H20.12060.71720.24270.026*
C30.01715 (18)0.67913 (12)0.30789 (9)0.0261 (4)
H30.06280.74150.30550.031*
C40.05984 (17)0.60535 (13)0.34771 (9)0.0259 (4)
H40.13510.61640.37240.031*
C50.00847 (16)0.51221 (12)0.35212 (8)0.0204 (3)
C60.12004 (15)0.49752 (11)0.31484 (8)0.0155 (3)
C70.02862 (17)0.43106 (13)0.39098 (9)0.0244 (3)
H70.10220.43700.41740.029*
C80.04179 (17)0.34421 (13)0.39039 (9)0.0228 (3)
H80.01550.28900.41570.027*
C90.15426 (16)0.33490 (11)0.35243 (8)0.0170 (3)
C100.22910 (17)0.23783 (11)0.35446 (9)0.0210 (3)
H10A0.26680.23030.31020.032*
H10B0.16150.18450.35700.032*
H10C0.30810.23520.39750.032*
C110.54608 (15)0.31020 (11)0.34980 (8)0.0151 (3)
C120.60985 (17)0.22382 (12)0.37911 (8)0.0197 (3)
H120.59610.16470.35140.024*
C130.69565 (17)0.22374 (12)0.45060 (9)0.0226 (3)
H130.73810.16380.47060.027*
C140.71930 (17)0.30763 (12)0.49184 (9)0.0215 (3)
H140.77600.30540.54010.026*
C150.65868 (16)0.39776 (12)0.46212 (8)0.0170 (3)
C160.57156 (15)0.39851 (11)0.39100 (8)0.0145 (3)
C170.68312 (16)0.49006 (12)0.49736 (8)0.0199 (3)
H170.73670.49400.54620.024*
C180.62969 (17)0.57309 (11)0.46108 (8)0.0197 (3)
H180.64930.63530.48420.024*
C190.54487 (16)0.56820 (11)0.38889 (8)0.0171 (3)
C200.49429 (18)0.66222 (11)0.35024 (9)0.0235 (3)
H20A0.45950.64910.29810.035*
H20B0.57360.70930.35700.035*
H20C0.41660.68990.37040.035*
C210.63093 (17)0.48966 (12)0.17852 (9)0.0199 (3)
H210.67540.55350.19800.024*
C220.6130 (2)0.48986 (15)0.09632 (9)0.0321 (4)
H22A0.55050.54450.07540.048*
H22B0.57030.42740.07640.048*
H22C0.70660.49780.08400.048*
C230.72535 (18)0.40664 (13)0.21459 (10)0.0274 (4)
H23A0.73280.40910.26740.041*
H23B0.82070.41350.20420.041*
H23C0.68380.34340.19560.041*
C240.17566 (17)0.41249 (11)0.09929 (8)0.0181 (3)
H240.22490.47550.09220.022*
C250.1915 (2)0.34129 (13)0.03960 (9)0.0308 (4)
H25A0.29320.33060.04110.046*
H25B0.14510.36870.00790.046*
H25C0.14640.27840.04700.046*
C260.02027 (18)0.43437 (14)0.09889 (10)0.0279 (4)
H26A0.01500.48090.13810.042*
H26B0.02860.37310.10650.042*
H26C0.02590.46320.05180.042*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Ti10.01437 (14)0.01316 (13)0.01128 (13)0.00042 (10)0.00319 (9)0.00035 (9)
O10.0175 (5)0.0147 (5)0.0178 (5)0.0012 (4)0.0042 (4)0.0013 (4)
O20.0170 (5)0.0156 (5)0.0125 (5)0.0015 (4)0.0016 (4)0.0008 (4)
O30.0177 (5)0.0219 (5)0.0178 (5)0.0005 (4)0.0068 (4)0.0032 (4)
O40.0201 (5)0.0170 (5)0.0130 (5)0.0005 (4)0.0013 (4)0.0005 (4)
N10.0133 (6)0.0169 (6)0.0119 (6)0.0007 (5)0.0017 (5)0.0018 (4)
N20.0132 (6)0.0164 (6)0.0144 (6)0.0013 (5)0.0041 (5)0.0001 (5)
C10.0155 (7)0.0176 (7)0.0158 (7)0.0004 (6)0.0006 (5)0.0037 (5)
C20.0216 (8)0.0172 (7)0.0240 (8)0.0025 (6)0.0016 (6)0.0030 (6)
C30.0224 (8)0.0231 (8)0.0296 (9)0.0087 (7)0.0013 (7)0.0095 (7)
C40.0170 (8)0.0343 (9)0.0262 (8)0.0060 (7)0.0039 (6)0.0099 (7)
C50.0136 (7)0.0289 (8)0.0177 (7)0.0009 (6)0.0011 (6)0.0054 (6)
C60.0131 (7)0.0185 (7)0.0133 (7)0.0000 (6)0.0005 (5)0.0034 (5)
C70.0162 (8)0.0388 (10)0.0197 (8)0.0011 (7)0.0071 (6)0.0023 (7)
C80.0192 (8)0.0305 (9)0.0189 (8)0.0048 (7)0.0049 (6)0.0035 (6)
C90.0154 (7)0.0214 (7)0.0129 (7)0.0034 (6)0.0003 (5)0.0001 (5)
C100.0216 (8)0.0205 (8)0.0214 (8)0.0019 (6)0.0056 (6)0.0045 (6)
C110.0128 (7)0.0189 (7)0.0139 (7)0.0002 (5)0.0034 (5)0.0007 (5)
C120.0196 (8)0.0188 (7)0.0205 (8)0.0022 (6)0.0042 (6)0.0016 (6)
C130.0208 (8)0.0237 (8)0.0223 (8)0.0055 (6)0.0025 (6)0.0077 (6)
C140.0173 (8)0.0296 (8)0.0164 (7)0.0009 (6)0.0010 (6)0.0047 (6)
C150.0136 (7)0.0240 (8)0.0140 (7)0.0016 (6)0.0042 (6)0.0013 (6)
C160.0122 (7)0.0182 (7)0.0141 (7)0.0002 (5)0.0049 (5)0.0014 (5)
C170.0152 (7)0.0301 (8)0.0142 (7)0.0047 (6)0.0030 (6)0.0032 (6)
C180.0183 (8)0.0221 (8)0.0191 (7)0.0062 (6)0.0052 (6)0.0061 (6)
C190.0151 (7)0.0188 (7)0.0182 (7)0.0037 (6)0.0057 (6)0.0018 (6)
C200.0278 (9)0.0167 (7)0.0238 (8)0.0025 (6)0.0009 (7)0.0008 (6)
C210.0189 (8)0.0216 (8)0.0210 (8)0.0041 (6)0.0081 (6)0.0003 (6)
C220.0325 (10)0.0447 (11)0.0233 (9)0.0086 (8)0.0156 (7)0.0071 (8)
C230.0180 (8)0.0340 (9)0.0305 (9)0.0017 (7)0.0059 (7)0.0053 (7)
C240.0218 (8)0.0189 (7)0.0130 (7)0.0004 (6)0.0024 (6)0.0019 (5)
C250.0447 (11)0.0302 (9)0.0160 (8)0.0091 (8)0.0031 (7)0.0011 (7)
C260.0225 (9)0.0362 (10)0.0245 (8)0.0057 (7)0.0037 (7)0.0071 (7)
Geometric parameters (Å, º) top
Ti1—O31.7766 (11)C12—C131.414 (2)
Ti1—O41.8255 (10)C12—H120.9500
Ti1—O21.9130 (10)C13—C141.368 (2)
Ti1—O11.9255 (10)C13—H130.9500
Ti1—N22.3822 (12)C14—C151.416 (2)
Ti1—N12.4130 (12)C14—H140.9500
O1—C11.3266 (18)C15—C161.413 (2)
O2—C111.3338 (17)C15—C171.413 (2)
O3—C211.4153 (18)C17—C181.359 (2)
O4—C241.4239 (17)C17—H170.9500
N1—C91.3311 (19)C18—C191.422 (2)
N1—C61.3756 (19)C18—H180.9500
N2—C191.3270 (19)C19—C201.496 (2)
N2—C161.3731 (19)C20—H20A0.9800
C1—C21.382 (2)C20—H20B0.9800
C1—C61.419 (2)C20—H20C0.9800
C2—C31.407 (2)C21—C231.511 (2)
C2—H20.9500C21—C221.515 (2)
C3—C41.365 (3)C21—H211.0000
C3—H30.9500C22—H22A0.9800
C4—C51.418 (2)C22—H22B0.9800
C4—H40.9500C22—H22C0.9800
C5—C71.409 (2)C23—H23A0.9800
C5—C61.414 (2)C23—H23B0.9800
C7—C81.360 (2)C23—H23C0.9800
C7—H70.9500C24—C251.512 (2)
C8—C91.421 (2)C24—C261.517 (2)
C8—H80.9500C24—H241.0000
C9—C101.497 (2)C25—H25A0.9800
C10—H10A0.9800C25—H25B0.9800
C10—H10B0.9800C25—H25C0.9800
C10—H10C0.9800C26—H26A0.9800
C11—C121.380 (2)C26—H26B0.9800
C11—C161.419 (2)C26—H26C0.9800
O3—Ti1—O4101.96 (5)C14—C13—C12121.83 (15)
O3—Ti1—O2101.84 (5)C14—C13—H13119.1
O4—Ti1—O295.62 (4)C12—C13—H13119.1
O3—Ti1—O193.07 (5)C13—C14—C15119.54 (14)
O4—Ti1—O197.56 (5)C13—C14—H14120.2
O2—Ti1—O1157.58 (4)C15—C14—H14120.2
O3—Ti1—N290.48 (5)C16—C15—C17116.11 (14)
O4—Ti1—N2165.52 (4)C16—C15—C14119.09 (14)
O2—Ti1—N274.36 (4)C17—C15—C14124.74 (14)
O1—Ti1—N289.03 (4)N2—C16—C15123.90 (14)
O3—Ti1—N1164.98 (5)N2—C16—C11115.65 (13)
O4—Ti1—N187.60 (4)C15—C16—C11120.37 (14)
O2—Ti1—N188.54 (4)C18—C17—C15119.67 (14)
O1—Ti1—N174.02 (4)C18—C17—H17120.2
N2—Ti1—N181.82 (4)C15—C17—H17120.2
C1—O1—Ti1125.12 (9)C17—C18—C19120.95 (14)
C11—O2—Ti1124.87 (9)C17—C18—H18119.5
C21—O3—Ti1154.13 (10)C19—C18—H18119.5
C24—O4—Ti1126.66 (9)N2—C19—C18120.93 (14)
C9—N1—C6117.94 (13)N2—C19—C20120.36 (14)
C9—N1—Ti1134.90 (10)C18—C19—C20118.70 (13)
C6—N1—Ti1107.09 (9)C19—C20—H20A109.5
C19—N2—C16118.24 (13)C19—C20—H20B109.5
C19—N2—Ti1134.14 (10)H20A—C20—H20B109.5
C16—N2—Ti1107.62 (9)C19—C20—H20C109.5
O1—C1—C2123.29 (14)H20A—C20—H20C109.5
O1—C1—C6117.65 (13)H20B—C20—H20C109.5
C2—C1—C6119.06 (14)O3—C21—C23110.24 (12)
C1—C2—C3120.43 (15)O3—C21—C22108.63 (13)
C1—C2—H2119.8C23—C21—C22112.47 (14)
C3—C2—H2119.8O3—C21—H21108.5
C4—C3—C2121.38 (15)C23—C21—H21108.5
C4—C3—H3119.3C22—C21—H21108.5
C2—C3—H3119.3C21—C22—H22A109.5
C3—C4—C5119.79 (15)C21—C22—H22B109.5
C3—C4—H4120.1H22A—C22—H22B109.5
C5—C4—H4120.1C21—C22—H22C109.5
C7—C5—C6116.69 (14)H22A—C22—H22C109.5
C7—C5—C4124.21 (15)H22B—C22—H22C109.5
C6—C5—C4119.09 (15)C21—C23—H23A109.5
N1—C6—C5123.64 (14)C21—C23—H23B109.5
N1—C6—C1116.11 (13)H23A—C23—H23B109.5
C5—C6—C1120.24 (14)C21—C23—H23C109.5
C8—C7—C5119.49 (15)H23A—C23—H23C109.5
C8—C7—H7120.3H23B—C23—H23C109.5
C5—C7—H7120.3O4—C24—C25108.89 (12)
C7—C8—C9120.86 (15)O4—C24—C26109.19 (12)
C7—C8—H8119.6C25—C24—C26112.20 (14)
C9—C8—H8119.6O4—C24—H24108.8
N1—C9—C8121.34 (14)C25—C24—H24108.8
N1—C9—C10120.18 (13)C26—C24—H24108.8
C8—C9—C10118.48 (13)C24—C25—H25A109.5
C9—C10—H10A109.5C24—C25—H25B109.5
C9—C10—H10B109.5H25A—C25—H25B109.5
H10A—C10—H10B109.5C24—C25—H25C109.5
C9—C10—H10C109.5H25A—C25—H25C109.5
H10A—C10—H10C109.5H25B—C25—H25C109.5
H10B—C10—H10C109.5C24—C26—H26A109.5
O2—C11—C12123.48 (13)C24—C26—H26B109.5
O2—C11—C16117.07 (13)H26A—C26—H26B109.5
C12—C11—C16119.45 (13)C24—C26—H26C109.5
C11—C12—C13119.68 (15)H26A—C26—H26C109.5
C11—C12—H12120.2H26B—C26—H26C109.5
C13—C12—H12120.2
O3—Ti1—O1—C1171.18 (11)Ti1—N1—C6—C10.15 (14)
O4—Ti1—O1—C186.32 (11)C7—C5—C6—N11.2 (2)
O2—Ti1—O1—C139.19 (19)C4—C5—C6—N1179.55 (14)
N2—Ti1—O1—C180.75 (11)C7—C5—C6—C1178.57 (14)
N1—Ti1—O1—C11.02 (11)C4—C5—C6—C10.6 (2)
O3—Ti1—O2—C1191.30 (11)O1—C1—C6—N10.93 (19)
O4—Ti1—O2—C11165.20 (11)C2—C1—C6—N1179.29 (13)
O1—Ti1—O2—C1139.37 (18)O1—C1—C6—C5178.89 (13)
N2—Ti1—O2—C114.16 (10)C2—C1—C6—C50.9 (2)
N1—Ti1—O2—C1177.75 (11)C6—C5—C7—C80.6 (2)
O4—Ti1—O3—C21112.2 (2)C4—C5—C7—C8178.58 (15)
O2—Ti1—O3—C2113.8 (2)C5—C7—C8—C91.4 (2)
O1—Ti1—O3—C21149.4 (2)C6—N1—C9—C81.4 (2)
N2—Ti1—O3—C2160.3 (2)Ti1—N1—C9—C8177.92 (10)
N1—Ti1—O3—C21119.1 (2)C6—N1—C9—C10178.99 (13)
O3—Ti1—O4—C2450.83 (12)Ti1—N1—C9—C102.4 (2)
O2—Ti1—O4—C24154.22 (11)C7—C8—C9—N10.4 (2)
O1—Ti1—O4—C2443.96 (12)C7—C8—C9—C10179.26 (15)
N2—Ti1—O4—C24160.41 (16)Ti1—O2—C11—C12178.57 (11)
N1—Ti1—O4—C24117.49 (11)Ti1—O2—C11—C161.88 (18)
O3—Ti1—N1—C9152.04 (17)O2—C11—C12—C13178.34 (14)
O4—Ti1—N1—C977.85 (14)C16—C11—C12—C132.1 (2)
O2—Ti1—N1—C917.84 (14)C11—C12—C13—C140.8 (2)
O1—Ti1—N1—C9176.41 (14)C12—C13—C14—C151.1 (2)
N2—Ti1—N1—C992.25 (14)C13—C14—C15—C161.7 (2)
O3—Ti1—N1—C631.1 (2)C13—C14—C15—C17175.58 (15)
O4—Ti1—N1—C698.96 (9)C19—N2—C16—C153.5 (2)
O2—Ti1—N1—C6165.34 (9)Ti1—N2—C16—C15176.65 (11)
O1—Ti1—N1—C60.40 (9)C19—N2—C16—C11173.27 (13)
N2—Ti1—N1—C690.94 (9)Ti1—N2—C16—C116.53 (14)
O3—Ti1—N2—C1971.95 (14)C17—C15—C16—N20.4 (2)
O4—Ti1—N2—C19138.53 (18)C14—C15—C16—N2177.12 (13)
O2—Ti1—N2—C19174.12 (14)C17—C15—C16—C11177.10 (13)
O1—Ti1—N2—C1921.11 (14)C14—C15—C16—C110.4 (2)
N1—Ti1—N2—C1995.11 (14)O2—C11—C16—N24.13 (19)
O3—Ti1—N2—C16107.81 (9)C12—C11—C16—N2175.45 (13)
O4—Ti1—N2—C1641.7 (2)O2—C11—C16—C15178.93 (12)
O2—Ti1—N2—C165.64 (9)C12—C11—C16—C151.5 (2)
O1—Ti1—N2—C16159.13 (9)C16—C15—C17—C183.3 (2)
N1—Ti1—N2—C1685.13 (9)C14—C15—C17—C18174.09 (15)
Ti1—O1—C1—C2178.74 (11)C15—C17—C18—C192.3 (2)
Ti1—O1—C1—C61.49 (18)C16—N2—C19—C184.6 (2)
O1—C1—C2—C3179.34 (14)Ti1—N2—C19—C18175.66 (10)
C6—C1—C2—C30.4 (2)C16—N2—C19—C20174.44 (13)
C1—C2—C3—C40.3 (2)Ti1—N2—C19—C205.3 (2)
C2—C3—C4—C50.6 (2)C17—C18—C19—N21.8 (2)
C3—C4—C5—C7179.23 (16)C17—C18—C19—C20177.27 (14)
C3—C4—C5—C60.1 (2)Ti1—O3—C21—C238.2 (3)
C9—N1—C6—C52.2 (2)Ti1—O3—C21—C22131.9 (2)
Ti1—N1—C6—C5179.66 (12)Ti1—O4—C24—C25132.10 (12)
C9—N1—C6—C1177.60 (13)Ti1—O4—C24—C26105.08 (14)

Experimental details

Crystal data
Chemical formula[Ti(C10H8NO)2(C3H7O)2]
Mr482.42
Crystal system, space groupMonoclinic, P21/c
Temperature (K)100
a, b, c (Å)9.5851 (2), 13.5768 (2), 18.7779 (3)
β (°) 102.559 (1)
V3)2385.19 (7)
Z4
Radiation typeMo Kα
µ (mm1)0.39
Crystal size (mm)0.35 × 0.25 × 0.15
Data collection
DiffractometerBruker SMART APEX
diffractometer
Absorption correctionMulti-scan
(SADABS; Sheldrick, 1996)
Tmin, Tmax0.875, 0.943
No. of measured, independent and
observed [I > 2σ(I)] reflections
16391, 5467, 4651
Rint0.025
(sin θ/λ)max1)0.650
Refinement
R[F2 > 2σ(F2)], wR(F2), S 0.032, 0.088, 1.03
No. of reflections5467
No. of parameters304
H-atom treatmentH-atom parameters constrained
Δρmax, Δρmin (e Å3)0.39, 0.39

Computer programs: APEX2 (Bruker, 2007), SAINT (Bruker, 2007), SHELXS97 (Sheldrick, 2008), SHELXL97 (Sheldrick, 2008), X-SEED (Barbour, 2001), publCIF (Westrip, 2008).

 

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