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Each Zr atom in the dimeric title compound, [Zr2(C9H6NO)2(C3H7O)6], is chelated by the oxinate group; the two Zr atoms are linked through two isopropoxy bridges. The mol­ecule lies on an inversion center and the Zr atoms exist in octahedral environments.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536804015740/bt6481sup1.cif
Contains datablocks I, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536804015740/bt6481Isup2.hkl
Contains datablock I

CCDC reference: 248710

Key indicators

  • Single-crystal X-ray study
  • T = 163 K
  • Mean [sigma](C-C) = 0.004 Å
  • R factor = 0.032
  • wR factor = 0.082
  • Data-to-parameter ratio = 19.0

checkCIF/PLATON results

No syntax errors found



Alert level B PLAT220_ALERT_2_B Large Non-Solvent C Ueq(max)/Ueq(min) ... 4.31 Ratio PLAT222_ALERT_3_B Large Non-Solvent H Ueq(max)/Ueq(min) ... 4.20 Ratio
Alert level C PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ? PLAT242_ALERT_2_C Check Low U(eq) as Compared to Neighbors .... C16
0 ALERT level A = In general: serious problem 2 ALERT level B = Potentially serious problem 2 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 2 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 0 ALERT type 4 Improvement, methodology, query or suggestion

Computing details top

Data collection: SMART (Bruker, 2001); cell refinement: SAINT (Bruker, 2001); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEPII (Johnson, 1976); software used to prepare material for publication: SHELXL97.

Di-µ-isopropoxy-bis[(8-hydroxyquinolinolato)diisopropoxyzirconium(IV)] top
Crystal data top
[Zr2(C9H6NO)2(C3H7O)6]F(000) = 1712
Mr = 825.25Dx = 1.364 Mg m3
Monoclinic, C2/cMo Kα radiation, λ = 0.71073 Å
Hall symbol: -C 2ycCell parameters from 6641 reflections
a = 19.851 (1) Åθ = 2.6–26.4°
b = 12.890 (1) ŵ = 0.57 mm1
c = 16.301 (1) ÅT = 163 K
β = 105.518 (1)°Block, orange
V = 4018.8 (4) Å30.50 × 0.25 × 0.10 mm
Z = 4
Data collection top
Siemens P4/CCD area-detector
diffractometer
4116 independent reflections
Radiation source: medium-focus sealed tube3355 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.042
Detector resolution: 0 pixels mm-1θmax = 26.5°, θmin = 1.9°
φ and ω scansh = 2424
Absorption correction: multi-scan
(SADABS; Bruker, 2001)
k = 168
Tmin = 0.725, Tmax = 0.946l = 2020
24817 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)] = 0.032Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.082H-atom parameters constrained
S = 1.02 w = 1/[σ2(Fo2) + (0.0425P)2 + 4.6465P]
where P = (Fo2 + 2Fc2)/3
4116 reflections(Δ/σ)max = 0.001
217 parametersΔρmax = 0.59 e Å3
0 restraintsΔρmin = 0.50 e Å3
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Zr10.73855 (1)0.36414 (2)0.55485 (1)0.02603 (9)
O10.8217 (1)0.4464 (1)0.6334 (1)0.0351 (4)
O20.8057 (1)0.2264 (1)0.5578 (1)0.0283 (4)
O30.6971 (1)0.3112 (2)0.6415 (1)0.0382 (4)
O40.6762 (1)0.4799 (1)0.5154 (1)0.0391 (4)
N10.8066 (1)0.4446 (2)0.4676 (1)0.0287 (4)
C10.8672 (1)0.5029 (2)0.6055 (2)0.0300 (5)
C20.9210 (1)0.5591 (2)0.6575 (2)0.0358 (6)
C30.9661 (1)0.6180 (2)0.6223 (2)0.0387 (6)
C40.9588 (1)0.6213 (2)0.5361 (2)0.0390 (6)
C50.9048 (1)0.5644 (2)0.4805 (2)0.0304 (5)
C60.8907 (1)0.5630 (2)0.3908 (2)0.0366 (6)
C70.8368 (2)0.5056 (2)0.3428 (2)0.0378 (6)
C80.7963 (1)0.4463 (2)0.3839 (2)0.0345 (6)
C90.8597 (1)0.5042 (2)0.5156 (1)0.0267 (5)
C100.8700 (1)0.1927 (2)0.6192 (2)0.0387 (6)
C110.9316 (1)0.2300 (3)0.5883 (2)0.0497 (8)
C120.8741 (2)0.2275 (3)0.7089 (2)0.0541 (8)
C130.6510 (2)0.3036 (3)0.6945 (2)0.063 (1)
C140.6896 (2)0.2635 (3)0.7801 (2)0.075 (1)
C150.6188 (2)0.4093 (5)0.6996 (3)0.115 (2)
C160.6505 (2)0.5765 (3)0.4781 (2)0.0592 (9)
C170.5734 (2)0.5791 (3)0.4523 (3)0.090 (1)
C180.6835 (2)0.6624 (3)0.5320 (4)0.107 (2)
H20.92770.55800.71750.043*
H31.00270.65660.65930.046*
H40.99000.66170.51410.047*
H60.91910.60250.36380.044*
H70.82680.50570.28240.045*
H80.75950.40520.35000.041*
H100.87060.11510.61890.046*
H11a0.92650.20540.53010.075*
H11b0.97510.20260.62580.075*
H11c0.93300.30600.58930.075*
H12a0.83330.20160.72560.081*
H12b0.87480.30350.71130.081*
H12c0.91680.20010.74780.081*
H130.61280.25360.66810.075*
H14a0.70950.19530.77390.112*
H14b0.65730.25720.81610.112*
H14c0.72730.31170.80670.112*
H15a0.59410.43260.64220.172*
H15b0.65580.45910.72520.172*
H15c0.58580.40460.73460.172*
H160.66570.58220.42450.071*
H17a0.55560.51880.41630.136*
H17b0.55740.64290.42030.136*
H17c0.55590.57720.50310.136*
H18a0.73440.65460.54610.160*
H18b0.66840.66230.58450.160*
H18c0.66990.72800.50170.160*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Zr10.0295 (1)0.0316 (2)0.0184 (1)0.0055 (1)0.0089 (1)0.0016 (1)
O10.044 (1)0.042 (1)0.021 (1)0.016 (1)0.012 (1)0.005 (1)
O20.027 (1)0.037 (1)0.019 (1)0.003 (1)0.003 (1)0.001 (1)
O30.041 (1)0.050 (1)0.029 (1)0.007 (1)0.019 (1)0.001 (1)
O40.046 (1)0.036 (1)0.037 (1)0.003 (1)0.015 (1)0.001 (1)
N10.037 (1)0.029 (1)0.022 (1)0.004 (1)0.011 (1)0.000 (1)
C10.035 (1)0.030 (1)0.027 (1)0.002 (1)0.012 (1)0.000 (1)
C20.038 (1)0.037 (2)0.030 (1)0.005 (1)0.005 (1)0.001 (1)
C30.035 (1)0.036 (2)0.042 (2)0.006 (1)0.004 (1)0.002 (1)
C40.033 (1)0.034 (2)0.052 (2)0.003 (1)0.015 (1)0.011 (1)
C50.032 (1)0.027 (1)0.035 (1)0.004 (1)0.014 (1)0.007 (1)
C60.042 (2)0.035 (2)0.039 (1)0.004 (1)0.021 (1)0.011 (1)
C70.052 (2)0.041 (2)0.025 (1)0.008 (1)0.018 (1)0.008 (1)
C80.043 (1)0.038 (2)0.024 (1)0.002 (1)0.011 (1)0.000 (1)
C90.030 (1)0.025 (1)0.027 (1)0.002 (1)0.011 (1)0.002 (1)
C100.032 (1)0.048 (2)0.029 (1)0.000 (1)0.004 (1)0.000 (1)
C110.031 (1)0.062 (2)0.053 (2)0.002 (1)0.006 (1)0.001 (2)
C120.052 (2)0.070 (2)0.031 (1)0.002 (2)0.004 (1)0.003 (2)
C130.058 (2)0.097 (3)0.041 (2)0.021 (2)0.026 (2)0.006 (2)
C140.128 (4)0.068 (2)0.044 (2)0.013 (2)0.050 (2)0.001 (2)
C150.101 (3)0.191 (6)0.072 (3)0.080 (4)0.055 (3)0.031 (3)
C160.065 (2)0.043 (2)0.070 (2)0.010 (2)0.019 (2)0.009 (2)
C170.071 (3)0.056 (3)0.131 (4)0.016 (2)0.005 (3)0.002 (3)
C180.080 (3)0.049 (3)0.170 (5)0.005 (2)0.003 (3)0.021 (3)
Geometric parameters (Å, º) top
Zr1—O12.087 (2)C2—H20.95
Zr1—O22.213 (2)C3—H30.95
Zr1—O2i2.154 (2)C4—H40.95
Zr1—O31.938 (2)C6—H60.95
Zr1—O41.935 (2)C7—H70.95
Zr1—N12.440 (2)C8—H80.95
O1—C11.333 (3)C10—H101.00
O2—C101.461 (3)C11—H11a0.98
O3—C131.421 (3)C11—H11b0.98
O4—C161.419 (4)C11—H11c0.98
N1—C81.324 (3)C12—H12a0.98
N1—C91.368 (3)C12—H12b0.98
C1—C21.378 (4)C12—H12c0.98
C1—C91.434 (3)C13—H131.00
C2—C31.408 (4)C14—H14a0.98
C3—C41.374 (4)C14—H14b0.98
C4—C51.410 (4)C14—H14c0.98
C5—C61.413 (4)C15—H15a0.98
C5—C91.416 (3)C15—H15b0.98
C6—C71.364 (4)C15—H15c0.98
C7—C81.404 (4)C16—H161.00
C10—C121.511 (4)C17—H17a0.98
C10—C111.520 (4)C17—H17b0.98
C13—C141.494 (5)C17—H17c0.98
C13—C151.517 (6)C18—H18a0.98
C16—C181.455 (5)C18—H18b0.98
C16—C171.476 (5)C18—H18c0.98
O1—Zr1—O291.25 (7)C5—C4—H4120.1
O1—Zr1—O2i150.82 (6)C7—C6—H6119.7
O1—Zr1—O398.70 (7)C5—C6—H6119.7
O1—Zr1—O498.18 (8)C6—C7—H7120.6
O1—Zr1—N170.84 (6)C8—C7—H7120.6
O2—Zr1—O2i71.92 (6)N1—C8—H8118.3
O2—Zr1—O394.10 (7)C7—C8—H8118.3
O2—Zr1—O4162.50 (7)O2—C10—H10107.7
O2—Zr1—N185.98 (6)C12—C10—H10107.7
O2i—Zr1—O3105.97 (7)C11—C10—H10107.7
O2i—Zr1—O493.20 (7)C10—C11—H11a109.5
O2i—Zr1—N184.02 (6)C10—C11—H11b109.5
O3—Zr1—O498.96 (8)H11a—C11—H11b109.5
O3—Zr1—N1169.54 (7)C10—C11—H11c109.5
O4—Zr1—N183.28 (7)H11a—C11—H11c109.5
C1—O1—Zr1124.5 (1)H11b—C11—H11c109.5
C10—O2—Zr1i120.3 (2)C10—C12—H12a109.5
C10—O2—Zr1131.6 (2)C10—C12—H12b109.5
Zr1—O2—Zr1i108.08 (6)H12a—C12—H12b109.5
C13—O3—Zr1159.3 (2)C10—C12—H12c109.5
C16—O4—Zr1160.6 (2)H12a—C12—H12c109.5
C8—N1—C9117.6 (2)H12b—C12—H12c109.5
C8—N1—Zr1130.5 (2)O3—C13—H13108.7
C9—N1—Zr1111.5 (2)C14—C13—H13108.7
O1—C1—C2124.3 (2)C15—C13—H13108.7
O1—C1—C9117.4 (2)C13—C14—H14a109.5
C2—C1—C9118.3 (2)C13—C14—H14b109.5
C1—C2—C3120.4 (2)H14a—C14—H14b109.5
C4—C3—C2121.9 (3)C13—C14—H14c109.5
C3—C4—C5119.7 (2)H14a—C14—H14c109.5
C4—C5—C6125.3 (2)H14b—C14—H14c109.5
C4—C5—C9118.7 (2)C13—C15—H15a109.5
C6—C5—C9116.1 (2)C13—C15—H15b109.5
C7—C6—C5120.6 (2)H15a—C15—H15b109.5
C6—C7—C8118.9 (2)C13—C15—H15c109.5
N1—C8—C7123.4 (2)H15a—C15—H15c109.5
N1—C9—C5123.4 (2)H15b—C15—H15c109.5
N1—C9—C1115.6 (2)O4—C16—H16106.3
C5—C9—C1121.0 (2)C18—C16—H16106.3
O2—C10—C12112.6 (2)C17—C16—H16106.3
O2—C10—C11108.3 (2)C16—C17—H17a109.5
C12—C10—C11112.7 (2)C16—C17—H17b109.5
O3—C13—C14109.8 (3)H17a—C17—H17b109.5
O3—C13—C15108.7 (3)C16—C17—H17c109.5
C14—C13—C15112.2 (3)H17a—C17—H17c109.5
O4—C16—C18110.9 (3)H17b—C17—H17c109.5
O4—C16—C17111.6 (3)C16—C18—H18a109.5
C18—C16—C17114.8 (3)C16—C18—H18b109.5
C1—C2—H2119.8H18a—C18—H18b109.5
C3—C2—H2119.8C16—C18—H18c109.5
C4—C3—H3119.1H18a—C18—H18c109.5
C2—C3—H3119.1H18b—C18—H18c109.5
C3—C4—H4120.1
O4—Zr1—O1—C177.0 (2)O2i—Zr1—N1—C9168.3 (2)
O3—Zr1—O1—C1177.4 (2)O2—Zr1—N1—C996.0 (2)
O2i—Zr1—O1—C134.9 (3)Zr1i—Zr1—N1—C9131.5 (2)
O2—Zr1—O1—C188.2 (2)Zr1—O1—C1—C2178.4 (2)
N1—Zr1—O1—C12.9 (2)Zr1—O1—C1—C92.1 (3)
Zr1i—Zr1—O1—C171.7 (2)O1—C1—C2—C3179.0 (2)
O4—Zr1—O2—C10146.2 (2)C9—C1—C2—C31.5 (4)
O3—Zr1—O2—C1075.5 (2)C1—C2—C3—C40.5 (4)
O1—Zr1—O2—C1023.4 (2)C2—C3—C4—C50.0 (4)
O2i—Zr1—O2—C10179.1 (2)C3—C4—C5—C6178.5 (3)
N1—Zr1—O2—C1094.1 (2)C3—C4—C5—C90.6 (4)
Zr1i—Zr1—O2—C10179.1 (2)C4—C5—C6—C7179.7 (3)
O4—Zr1—O2—Zr1i32.8 (3)C9—C5—C6—C70.5 (4)
O3—Zr1—O2—Zr1i105.5 (1)C5—C6—C7—C81.2 (4)
O1—Zr1—O2—Zr1i155.7 (1)C9—N1—C8—C70.1 (4)
O2i—Zr1—O2—Zr1i0.0Zr1—N1—C8—C7173.1 (2)
N1—Zr1—O2—Zr1i85.02 (7)C6—C7—C8—N11.5 (4)
O4—Zr1—O3—C131.2 (5)C8—N1—C9—C52.0 (4)
O1—Zr1—O3—C1398.6 (5)Zr1—N1—C9—C5176.3 (2)
O2i—Zr1—O3—C1397.1 (5)C8—N1—C9—C1177.8 (2)
O2—Zr1—O3—C13169.5 (5)Zr1—N1—C9—C13.5 (3)
N1—Zr1—O3—C13100.5 (6)C4—C5—C9—N1178.6 (2)
Zr1i—Zr1—O3—C13134.6 (5)C6—C5—C9—N12.2 (4)
O3—Zr1—O4—C16156.5 (6)C4—C5—C9—C11.7 (4)
O1—Zr1—O4—C1656.2 (6)C6—C5—C9—C1177.6 (2)
O2i—Zr1—O4—C1696.8 (6)O1—C1—C9—N11.4 (3)
O2—Zr1—O4—C1665.7 (7)C2—C1—C9—N1178.1 (2)
N1—Zr1—O4—C1613.2 (6)O1—C1—C9—C5178.4 (2)
Zr1i—Zr1—O4—C1689.6 (6)C2—C1—C9—C52.1 (4)
O4—Zr1—N1—C875.6 (2)Zr1i—O2—C10—C12150.9 (2)
O3—Zr1—N1—C8178.6 (4)Zr1—O2—C10—C1230.2 (3)
O1—Zr1—N1—C8176.7 (2)Zr1i—O2—C10—C1183.8 (2)
O2i—Zr1—N1—C818.4 (2)Zr1—O2—C10—C1195.2 (2)
O2—Zr1—N1—C890.6 (2)Zr1—O3—C13—C14145.4 (4)
Zr1i—Zr1—N1—C855.1 (2)Zr1—O3—C13—C1522.3 (7)
O4—Zr1—N1—C997.8 (2)Zr1—O4—C16—C1872.2 (7)
O3—Zr1—N1—C95.2 (5)Zr1—O4—C16—C17158.4 (5)
O1—Zr1—N1—C93.3 (2)
Symmetry code: (i) x+3/2, y+1/2, z+1.
 

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