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The five-coordinate geometry of the Al atom in the title compound, [Al(C10H8NO)2(C16H11O)], is trigonal–bipyramidal, in which the O-donor atoms of the naphtholate and the two quinolinolate ligands are in the trigonal equatorial plane and the N atoms in the axial positions.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S160053680605104X/ng2167sup1.cif
Contains datablocks I, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S160053680605104X/ng2167Isup2.hkl
Contains datablock I

CCDC reference: 633965

Key indicators

  • Single-crystal X-ray study
  • T = 293 K
  • Mean [sigma](C-C) = 0.004 Å
  • R factor = 0.053
  • wR factor = 0.150
  • Data-to-parameter ratio = 17.2

checkCIF/PLATON results

No syntax errors found



Alert level C ABSTM02_ALERT_3_C The ratio of expected to reported Tmax/Tmin(RR') is < 0.90 Tmin and Tmax reported: 0.786 0.986 Tmin(prime) and Tmax expected: 0.948 0.973 RR(prime) = 0.818 Please check that your absorption correction is appropriate. PLAT061_ALERT_3_C Tmax/Tmin Range Test RR' too Large ............. 0.82 PLAT062_ALERT_4_C Rescale T(min) & T(max) by ..................... 0.99 PLAT180_ALERT_3_C Check Cell Rounding: # of Values Ending with 0 = 4 PLAT230_ALERT_2_C Hirshfeld Test Diff for C5 - C6 .. 5.18 su PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 16 N2 -AL1 -N1 -C9 -102.50 0.60 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 20 N2 -AL1 -N1 -C1 76.20 0.60 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 24 N1 -AL1 -N2 -C19 -136.50 0.50 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 28 N1 -AL1 -N2 -C11 44.00 0.60 1.555 1.555 1.555 1.555
Alert level G PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature 293 K
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 9 ALERT level C = Check and explain 1 ALERT level G = General alerts; check 1 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 3 ALERT type 3 Indicator that the structure quality may be low 5 ALERT type 4 Improvement, methodology, query or suggestion 0 ALERT type 5 Informative message, check
checkCIF publication errors
Alert level A PUBL024_ALERT_1_A The number of authors is greater than 5. Please specify the role of each of the co-authors for your paper.
Author Response: Roles of co-authors are as follows:
 Manju Rajeswaran - Crystallographer

 David W. Place - worked on the initial synthesis, adapting it
 from previous work to include the azeotropic distillations
 and did some of the early stage optimization.

 Vincent W. Bakos - developed the ultimate procedure
 used for synthesis

 Joseph C. Deaton - Structure results analysis, comparison with
 similar structures in literature, device design

 Christopher T. Brown - principle investigator for project,
 participated in all phases of the research for these complexes.

 William C. Lenhart - NMR spectra


1 ALERT level A = Data missing that is essential or data in wrong format 0 ALERT level G = General alerts. Data that may be required is missing

Computing details top

Data collection: COLLECT (Nonius, 2000); cell refinement: SCALEPACK (Otwinowski & Minor, 1997); data reduction: SCALEPACK and DENZO (Otwinowski & Minor, 1997); program(s) used to solve structure: SHELXTL (Bruker, 2000); program(s) used to refine structure: SHELXTL; molecular graphics: SHELXTL; software used to prepare material for publication: SHELXTL.

Bis(2-methylquinolin-8-olato-κ2N,O)(6-phenyl-2-naphtholato-κO)aluminium(III) top
Crystal data top
[Al(C10H8NO)2(C16H11O)]F(000) = 1176
Mr = 562.58Dx = 1.292 Mg m3
Monoclinic, P21/nMo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ynCell parameters from 10500 reflections
a = 11.7000 (3) Åθ = 1.0–27.5°
b = 16.9930 (4) ŵ = 0.11 mm1
c = 14.5780 (4) ÅT = 293 K
β = 93.519 (1)°Plate, green
V = 2892.91 (13) Å30.47 × 0.45 × 0.25 mm
Z = 4
Data collection top
Noniu KappaCCD area-detector
diffractometer
6568 independent reflections
Radiation source: fine-focus sealed tube3383 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.095
Detector resolution: 9 pixels mm-1θmax = 27.4°, θmin = 4.0°
φ and ω scansh = 1515
Absorption correction: multi-scan
[from symmetry-related measurements; SORTAV (Blessing, 1995)]
k = 2121
Tmin = 0.786, Tmax = 0.986l = 1818
29300 measured reflections
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)] = 0.053Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.150H-atom parameters constrained
S = 0.99 w = 1/[σ2(Fo2) + (0.0723P)2]
where P = (Fo2 + 2Fc2)/3
6568 reflections(Δ/σ)max < 0.001
381 parametersΔρmax = 0.17 e Å3
0 restraintsΔρmin = 0.23 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
Al10.70880 (5)0.02511 (4)0.84731 (4)0.04779 (19)
O10.66840 (11)0.06573 (9)0.89791 (10)0.0542 (4)
O20.84804 (12)0.03495 (9)0.80481 (10)0.0591 (4)
O30.60289 (13)0.09582 (9)0.83407 (11)0.0644 (4)
N10.65426 (14)0.02821 (11)0.72656 (12)0.0528 (5)
N20.78387 (14)0.06847 (10)0.96685 (12)0.0497 (4)
C10.61816 (16)0.10241 (13)0.74577 (16)0.0503 (5)
C20.62818 (16)0.12226 (13)0.83974 (16)0.0513 (5)
C30.5978 (2)0.19696 (15)0.8648 (2)0.0703 (7)
H30.60550.21240.92610.084*
C40.5548 (2)0.25021 (16)0.7967 (3)0.0845 (9)
H40.53390.30050.81440.101*
C50.5428 (2)0.23034 (18)0.7062 (2)0.0830 (9)
H50.51290.26650.66320.100*
C60.57565 (18)0.15546 (15)0.67795 (19)0.0628 (7)
C70.5732 (2)0.1281 (2)0.5868 (2)0.0792 (8)
H70.54610.16060.53890.095*
C80.6100 (2)0.0551 (2)0.56869 (19)0.0827 (8)
H80.60850.03790.50810.099*
C90.6508 (2)0.00408 (16)0.63920 (17)0.0672 (7)
C100.6923 (3)0.07640 (19)0.6193 (2)0.0988 (10)
H10A0.62890.10840.59680.148*
H10B0.74780.07360.57360.148*
H10C0.72680.09920.67450.148*
C110.89701 (17)0.08302 (12)0.95269 (15)0.0490 (5)
C120.93056 (17)0.06252 (12)0.86408 (16)0.0527 (6)
C131.04335 (19)0.07065 (14)0.8461 (2)0.0672 (7)
H131.06820.05660.78890.081*
C141.1217 (2)0.10048 (16)0.9149 (3)0.0829 (9)
H141.19840.10490.90230.099*
C151.0896 (2)0.12283 (15)0.9985 (3)0.0787 (8)
H151.14320.14401.04140.094*
C160.9747 (2)0.11387 (13)1.02035 (19)0.0625 (7)
C170.9291 (3)0.13121 (15)1.1049 (2)0.0778 (8)
H170.97610.15301.15200.093*
C180.8176 (3)0.11659 (15)1.11894 (18)0.0730 (7)
H180.78910.12821.17550.088*
C190.7445 (2)0.08393 (14)1.04855 (16)0.0582 (6)
C200.6229 (2)0.06460 (19)1.06369 (19)0.0806 (8)
H20A0.57340.09611.02370.121*
H20B0.60780.07531.12640.121*
H20C0.60920.00991.05070.121*
C210.57153 (18)0.17065 (14)0.84626 (14)0.0519 (5)
C220.46164 (18)0.18818 (13)0.86610 (15)0.0557 (6)
H220.41140.14740.87740.067*
C230.42289 (17)0.26620 (13)0.86978 (14)0.0495 (5)
C240.30695 (19)0.28571 (15)0.88297 (17)0.0638 (6)
H240.25460.24550.89140.077*
C250.27089 (19)0.36122 (14)0.88355 (17)0.0610 (6)
H250.19410.37170.89150.073*
C260.34722 (19)0.42483 (14)0.87234 (15)0.0555 (6)
C270.45897 (18)0.40742 (14)0.85991 (16)0.0572 (6)
H270.51030.44850.85300.069*
C280.49990 (17)0.32879 (13)0.85706 (15)0.0508 (5)
C290.61372 (19)0.30932 (15)0.84004 (18)0.0674 (7)
H290.66630.34950.83240.081*
C300.64847 (19)0.23352 (15)0.83459 (17)0.0652 (7)
H300.72410.22260.82300.078*
C310.3031 (2)0.50676 (15)0.87157 (16)0.0612 (6)
C320.1955 (2)0.52375 (18)0.82913 (17)0.0785 (8)
H320.15230.48330.80150.094*
C330.1524 (3)0.5984 (2)0.8274 (2)0.1016 (11)
H330.08070.60840.79880.122*
C340.2148 (4)0.6583 (2)0.8675 (3)0.1142 (14)
H340.18570.70930.86560.137*
C350.3212 (4)0.64385 (18)0.9111 (2)0.1007 (11)
H350.36320.68470.93890.121*
C360.3648 (3)0.56727 (16)0.91295 (19)0.0773 (8)
H360.43600.55720.94240.093*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Al10.0444 (3)0.0488 (4)0.0502 (4)0.0009 (3)0.0035 (3)0.0033 (3)
O10.0540 (8)0.0550 (9)0.0536 (9)0.0035 (7)0.0025 (7)0.0002 (7)
O20.0525 (8)0.0651 (10)0.0606 (10)0.0064 (7)0.0111 (7)0.0097 (8)
O30.0605 (9)0.0566 (10)0.0750 (11)0.0129 (8)0.0059 (8)0.0097 (8)
N10.0510 (10)0.0570 (12)0.0501 (11)0.0034 (9)0.0006 (8)0.0013 (9)
N20.0483 (10)0.0493 (11)0.0516 (11)0.0032 (8)0.0026 (8)0.0025 (8)
C10.0362 (10)0.0522 (14)0.0625 (15)0.0027 (9)0.0033 (9)0.0103 (11)
C20.0416 (11)0.0472 (13)0.0656 (15)0.0012 (9)0.0058 (10)0.0046 (11)
C30.0693 (15)0.0581 (17)0.0850 (18)0.0044 (12)0.0173 (14)0.0029 (14)
C40.0764 (18)0.0541 (17)0.125 (3)0.0110 (13)0.0233 (18)0.0136 (18)
C50.0647 (16)0.074 (2)0.111 (3)0.0095 (14)0.0099 (16)0.0341 (18)
C60.0460 (12)0.0624 (16)0.0802 (19)0.0016 (11)0.0045 (12)0.0223 (14)
C70.0665 (16)0.098 (2)0.072 (2)0.0064 (16)0.0058 (14)0.0303 (17)
C80.0859 (19)0.109 (3)0.0522 (16)0.0105 (18)0.0051 (14)0.0104 (16)
C90.0704 (15)0.0770 (18)0.0538 (15)0.0038 (13)0.0004 (12)0.0008 (13)
C100.137 (3)0.093 (2)0.0670 (19)0.008 (2)0.0082 (18)0.0218 (17)
C110.0467 (12)0.0382 (12)0.0614 (14)0.0011 (9)0.0034 (10)0.0048 (10)
C120.0444 (11)0.0406 (12)0.0735 (16)0.0016 (9)0.0079 (11)0.0059 (11)
C130.0503 (13)0.0483 (14)0.105 (2)0.0029 (11)0.0184 (13)0.0103 (13)
C140.0442 (14)0.0553 (17)0.148 (3)0.0030 (12)0.0022 (17)0.0221 (19)
C150.0592 (16)0.0552 (16)0.117 (3)0.0065 (12)0.0295 (16)0.0149 (17)
C160.0632 (15)0.0418 (13)0.0792 (19)0.0008 (11)0.0222 (13)0.0067 (12)
C170.101 (2)0.0550 (16)0.0721 (19)0.0028 (14)0.0333 (17)0.0022 (14)
C180.097 (2)0.0649 (17)0.0548 (15)0.0093 (15)0.0097 (14)0.0056 (13)
C190.0695 (15)0.0521 (14)0.0529 (14)0.0117 (11)0.0037 (12)0.0007 (11)
C200.0737 (17)0.105 (2)0.0658 (17)0.0120 (15)0.0219 (14)0.0043 (15)
C210.0525 (13)0.0518 (14)0.0504 (13)0.0057 (10)0.0060 (10)0.0056 (10)
C220.0517 (13)0.0520 (14)0.0637 (15)0.0030 (10)0.0048 (11)0.0012 (11)
C230.0451 (11)0.0533 (14)0.0506 (13)0.0003 (10)0.0060 (9)0.0028 (10)
C240.0518 (13)0.0587 (15)0.0822 (17)0.0047 (11)0.0155 (12)0.0021 (13)
C250.0481 (12)0.0639 (16)0.0720 (16)0.0041 (11)0.0125 (11)0.0042 (13)
C260.0586 (13)0.0592 (15)0.0486 (13)0.0106 (11)0.0028 (10)0.0012 (11)
C270.0521 (13)0.0540 (14)0.0655 (15)0.0030 (10)0.0039 (11)0.0002 (11)
C280.0445 (11)0.0537 (14)0.0542 (13)0.0029 (10)0.0023 (10)0.0027 (10)
C290.0471 (13)0.0603 (16)0.096 (2)0.0069 (11)0.0105 (12)0.0035 (14)
C300.0446 (12)0.0658 (17)0.0850 (18)0.0047 (12)0.0029 (11)0.0064 (14)
C310.0755 (15)0.0602 (15)0.0488 (13)0.0152 (13)0.0112 (12)0.0050 (12)
C320.0893 (19)0.090 (2)0.0559 (15)0.0314 (16)0.0042 (14)0.0093 (14)
C330.123 (3)0.104 (3)0.079 (2)0.053 (2)0.0186 (19)0.029 (2)
C340.157 (4)0.076 (3)0.115 (3)0.051 (3)0.053 (3)0.040 (2)
C350.142 (3)0.0577 (19)0.107 (3)0.004 (2)0.046 (2)0.0018 (17)
C360.0943 (19)0.0582 (17)0.0807 (19)0.0080 (14)0.0172 (16)0.0024 (14)
Geometric parameters (Å, º) top
Al1—O31.7284 (16)C16—C171.404 (4)
Al1—O21.7860 (15)C17—C181.356 (4)
Al1—O11.7868 (16)C17—H170.9300
Al1—N22.0405 (18)C18—C191.408 (3)
Al1—N12.0466 (18)C18—H180.9300
O1—C21.347 (2)C19—C201.490 (3)
O2—C121.340 (3)C20—H20A0.9600
O3—C211.338 (3)C20—H20B0.9600
N1—C91.336 (3)C20—H20C0.9600
N1—C11.364 (3)C21—C221.368 (3)
N2—C191.329 (3)C21—C301.414 (3)
N2—C111.375 (3)C22—C231.403 (3)
C1—C61.406 (3)C22—H220.9300
C1—C21.409 (3)C23—C281.413 (3)
C2—C31.374 (3)C23—C241.421 (3)
C3—C41.412 (4)C24—C251.351 (3)
C3—H30.9300C24—H240.9300
C4—C51.362 (4)C25—C261.418 (3)
C4—H40.9300C25—H250.9300
C5—C61.399 (4)C26—C271.363 (3)
C5—H50.9300C26—C311.485 (3)
C6—C71.407 (4)C27—C281.421 (3)
C7—C81.345 (4)C27—H270.9300
C7—H70.9300C28—C291.409 (3)
C8—C91.405 (4)C29—C301.354 (3)
C8—H80.9300C29—H290.9300
C9—C101.486 (4)C30—H300.9300
C10—H10A0.9600C31—C361.374 (4)
C10—H10B0.9600C31—C321.398 (3)
C10—H10C0.9600C32—C331.365 (4)
C11—C161.402 (3)C32—H320.9300
C11—C121.417 (3)C33—C341.363 (5)
C12—C131.368 (3)C33—H330.9300
C13—C141.411 (4)C34—C351.384 (5)
C13—H130.9300C34—H340.9300
C14—C151.351 (4)C35—C361.397 (4)
C14—H140.9300C35—H350.9300
C15—C161.409 (4)C36—H360.9300
C15—H150.9300
O3—Al1—O2124.00 (8)C11—C16—C17115.5 (2)
O3—Al1—O1116.14 (8)C11—C16—C15117.9 (3)
O2—Al1—O1119.61 (7)C17—C16—C15126.5 (3)
O3—Al1—N296.45 (8)C18—C17—C16121.0 (2)
O2—Al1—N284.75 (7)C18—C17—H17119.5
O1—Al1—N294.03 (7)C16—C17—H17119.5
O3—Al1—N191.62 (7)C17—C18—C19120.6 (3)
O2—Al1—N189.20 (7)C17—C18—H18119.7
O1—Al1—N184.04 (7)C19—C18—H18119.7
N2—Al1—N1171.72 (7)N2—C19—C18120.2 (2)
C2—O1—Al1116.57 (14)N2—C19—C20118.4 (2)
C12—O2—Al1116.46 (13)C18—C19—C20121.4 (2)
C21—O3—Al1147.81 (14)C19—C20—H20A109.5
C9—N1—C1119.2 (2)C19—C20—H20B109.5
C9—N1—Al1132.34 (17)H20A—C20—H20B109.5
C1—N1—Al1108.46 (14)C19—C20—H20C109.5
C19—N2—C11119.25 (19)H20A—C20—H20C109.5
C19—N2—Al1133.01 (15)H20B—C20—H20C109.5
C11—N2—Al1107.74 (14)O3—C21—C22120.3 (2)
N1—C1—C6123.3 (2)O3—C21—C30121.3 (2)
N1—C1—C2114.37 (19)C22—C21—C30118.3 (2)
C6—C1—C2122.4 (2)C21—C22—C23121.6 (2)
O1—C2—C3125.3 (2)C21—C22—H22119.2
O1—C2—C1116.52 (19)C23—C22—H22119.2
C3—C2—C1118.2 (2)C22—C23—C28119.73 (19)
C2—C3—C4119.5 (3)C22—C23—C24122.6 (2)
C2—C3—H3120.2C28—C23—C24117.6 (2)
C4—C3—H3120.2C25—C24—C23121.6 (2)
C5—C4—C3122.2 (3)C25—C24—H24119.2
C5—C4—H4118.9C23—C24—H24119.2
C3—C4—H4118.9C24—C25—C26121.6 (2)
C4—C5—C6119.8 (3)C24—C25—H25119.2
C4—C5—H5120.1C26—C25—H25119.2
C6—C5—H5120.1C27—C26—C25117.8 (2)
C5—C6—C1117.9 (3)C27—C26—C31122.6 (2)
C5—C6—C7126.1 (3)C25—C26—C31119.6 (2)
C1—C6—C7116.0 (2)C26—C27—C28122.4 (2)
C8—C7—C6120.1 (2)C26—C27—H27118.8
C8—C7—H7119.9C28—C27—H27118.8
C6—C7—H7119.9C29—C28—C23117.6 (2)
C7—C8—C9121.6 (3)C29—C28—C27123.4 (2)
C7—C8—H8119.2C23—C28—C27119.02 (19)
C9—C8—H8119.2C30—C29—C28121.6 (2)
N1—C9—C8119.8 (3)C30—C29—H29119.2
N1—C9—C10118.5 (2)C28—C29—H29119.2
C8—C9—C10121.7 (3)C29—C30—C21121.1 (2)
C9—C10—H10A109.5C29—C30—H30119.5
C9—C10—H10B109.5C21—C30—H30119.5
H10A—C10—H10B109.5C36—C31—C32118.3 (2)
C9—C10—H10C109.5C36—C31—C26121.7 (2)
H10A—C10—H10C109.5C32—C31—C26120.0 (2)
H10B—C10—H10C109.5C33—C32—C31121.4 (3)
N2—C11—C16123.4 (2)C33—C32—H32119.3
N2—C11—C12114.58 (19)C31—C32—H32119.3
C16—C11—C12122.0 (2)C34—C33—C32119.9 (3)
O2—C12—C13125.2 (2)C34—C33—H33120.0
O2—C12—C11116.42 (18)C32—C33—H33120.0
C13—C12—C11118.3 (2)C33—C34—C35120.4 (3)
C12—C13—C14119.5 (3)C33—C34—H34119.8
C12—C13—H13120.3C35—C34—H34119.8
C14—C13—H13120.3C34—C35—C36119.4 (3)
C15—C14—C13122.6 (3)C34—C35—H35120.3
C15—C14—H14118.7C36—C35—H35120.3
C13—C14—H14118.7C31—C36—C35120.5 (3)
C14—C15—C16119.7 (3)C31—C36—H36119.8
C14—C15—H15120.2C35—C36—H36119.8
C16—C15—H15120.2
O3—Al1—O1—C290.58 (15)Al1—O2—C12—C13176.69 (17)
O2—Al1—O1—C283.96 (15)Al1—O2—C12—C111.9 (2)
N2—Al1—O1—C2170.21 (13)N2—C11—C12—O22.6 (3)
N1—Al1—O1—C21.71 (14)C16—C11—C12—O2178.82 (18)
O3—Al1—O2—C1294.88 (16)N2—C11—C12—C13176.11 (18)
O1—Al1—O2—C1291.03 (16)C16—C11—C12—C132.5 (3)
N2—Al1—O2—C120.62 (15)O2—C12—C13—C14179.9 (2)
N1—Al1—O2—C12173.72 (15)C11—C12—C13—C141.3 (3)
O2—Al1—O3—C2155.1 (3)C12—C13—C14—C151.1 (4)
O1—Al1—O3—C21130.6 (3)C13—C14—C15—C162.4 (4)
N2—Al1—O3—C2132.9 (3)N2—C11—C16—C171.4 (3)
N1—Al1—O3—C21145.2 (3)C12—C11—C16—C17179.8 (2)
O3—Al1—N1—C964.5 (2)N2—C11—C16—C15177.2 (2)
O2—Al1—N1—C959.5 (2)C12—C11—C16—C151.2 (3)
O1—Al1—N1—C9179.4 (2)C14—C15—C16—C111.2 (3)
N2—Al1—N1—C9102.5 (6)C14—C15—C16—C17177.3 (2)
O3—Al1—N1—C1116.81 (14)C11—C16—C17—C181.6 (3)
O2—Al1—N1—C1119.20 (14)C15—C16—C17—C18176.9 (2)
O1—Al1—N1—C10.69 (13)C16—C17—C18—C190.3 (4)
N2—Al1—N1—C176.2 (6)C11—N2—C19—C181.5 (3)
O3—Al1—N2—C1956.7 (2)Al1—N2—C19—C18178.05 (17)
O2—Al1—N2—C19179.6 (2)C11—N2—C19—C20177.5 (2)
O1—Al1—N2—C1960.2 (2)Al1—N2—C19—C203.0 (3)
N1—Al1—N2—C19136.5 (5)C17—C18—C19—N21.3 (4)
O3—Al1—N2—C11122.92 (13)C17—C18—C19—C20177.6 (2)
O2—Al1—N2—C110.77 (13)Al1—O3—C21—C22145.3 (2)
O1—Al1—N2—C11120.18 (13)Al1—O3—C21—C3038.0 (4)
N1—Al1—N2—C1144.0 (6)O3—C21—C22—C23173.2 (2)
C9—N1—C1—C60.8 (3)C30—C21—C22—C233.6 (3)
Al1—N1—C1—C6179.66 (16)C21—C22—C23—C283.0 (3)
C9—N1—C1—C2178.51 (19)C21—C22—C23—C24174.9 (2)
Al1—N1—C1—C20.4 (2)C22—C23—C24—C25178.0 (2)
Al1—O1—C2—C3176.85 (17)C28—C23—C24—C250.1 (3)
Al1—O1—C2—C12.4 (2)C23—C24—C25—C260.9 (4)
N1—C1—C2—O11.8 (3)C24—C25—C26—C270.7 (4)
C6—C1—C2—O1178.95 (17)C24—C25—C26—C31178.8 (2)
N1—C1—C2—C3177.58 (19)C25—C26—C27—C280.6 (3)
C6—C1—C2—C31.7 (3)C31—C26—C27—C28177.4 (2)
O1—C2—C3—C4178.9 (2)C22—C23—C28—C290.6 (3)
C1—C2—C3—C41.9 (3)C24—C23—C28—C29177.3 (2)
C2—C3—C4—C50.5 (4)C22—C23—C28—C27179.3 (2)
C3—C4—C5—C61.1 (4)C24—C23—C28—C271.3 (3)
C4—C5—C6—C11.3 (4)C26—C27—C28—C29176.9 (2)
C4—C5—C6—C7176.9 (2)C26—C27—C28—C231.6 (3)
N1—C1—C6—C5179.1 (2)C23—C28—C29—C301.0 (4)
C2—C1—C6—C50.1 (3)C27—C28—C29—C30177.6 (2)
N1—C1—C6—C70.7 (3)C28—C29—C30—C210.3 (4)
C2—C1—C6—C7178.5 (2)O3—C21—C30—C29174.8 (2)
C5—C6—C7—C8178.3 (3)C22—C21—C30—C292.0 (4)
C1—C6—C7—C80.1 (4)C27—C26—C31—C3640.7 (3)
C6—C7—C8—C90.5 (4)C25—C26—C31—C36141.3 (2)
C1—N1—C9—C80.2 (3)C27—C26—C31—C32140.3 (2)
Al1—N1—C9—C8178.75 (17)C25—C26—C31—C3237.7 (3)
C1—N1—C9—C10179.0 (2)C36—C31—C32—C330.8 (4)
Al1—N1—C9—C100.4 (4)C26—C31—C32—C33179.9 (2)
C7—C8—C9—N10.5 (4)C31—C32—C33—C340.0 (5)
C7—C8—C9—C10179.6 (3)C32—C33—C34—C350.8 (5)
C19—N2—C11—C160.1 (3)C33—C34—C35—C360.6 (5)
Al1—N2—C11—C16179.52 (16)C32—C31—C36—C351.0 (4)
C19—N2—C11—C12178.41 (19)C26—C31—C36—C35180.0 (2)
Al1—N2—C11—C121.9 (2)C34—C35—C36—C310.3 (4)
Selected bond lengths (Å) and angles (°) in (I) and (II). top
(I)a(II)b
Al—O31.7284 (16)1.7387 (12)
Al—O21.7860 (15)1.7921 (12)
Al—O11.7868 (16)1.7886 (12)
Al—N22.0405 (18)2.0686 (14)
Al—N12.0466 (18)2.0605 (13)
N1—Al—N2171.72 (7)169.50 (6)
O3—Al—N296.45 (8)92.20 (5)
O3—Al—N191.62 (7)98.29 (5)
O3—Al—O2124.00 (8)118.77 (6)
O3—Al—O1116.14 (8)118.16 (6)
References: (a) this work; (b) Rajeswaran et al. (2006).
Chemical shift assignments top
Proton on atom IDChemical shift (p.p.m.)
C7 and C178.27 (d, J = 8.3 Hz, 2H)
C277.77 (d, J = 1.9 Hz, 1H)
C31 and C367.62 (d J = 8.3 and 1.2 Hz, 2H)
C4 and C147.51 (t, J = 8.1 Hz, 2H)
C257.47 (dd, J = 8.6 and 1.9 Hz, 1H)
C297.43 (d, J = 8.8 Hz, 1H)
C33 and C357.42 (t, J = 8.3 Hz, 2H)
C8 and C187.38 (d, J = 8.3 Hz, 2H)
C347.3 (m, 1H)
C247.27 (d, J = 8.6 Hz, 1H)
C5 and C157.26 (dd, J = 8.1 and 1.0 Hz , 2H)
C3 and C137.1 (dd, J = 8.1 and 1.0 Hz, 2H)
C306.73 (dd, J = 8.8 and 2.4 Hz, 1H)
C226.61 (d, J = 2.4 Hz, 1H)
C10 and C203.02 (s, 6H)
 

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