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The mol­ecule of the title complex, [Cu(C24H29N2O2S)2], occupies a special position on a twofold axis. The Cu atom has a severely distorted tetra­hedral environment formed by two quinoline and two sulfonamide N atoms of two chelate quinolinyl-benzene­sulfonamide ligands..

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806010920/ya2004sup1.cif
Contains datablocks I, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536806010920/ya2004Isup2.hkl
Contains datablock I

CCDC reference: 605224

Key indicators

  • Single-crystal X-ray study
  • T = 299 K
  • Mean [sigma](C-C) = 0.004 Å
  • R factor = 0.043
  • wR factor = 0.126
  • Data-to-parameter ratio = 16.8

checkCIF/PLATON results

No syntax errors found



Alert level C PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density .... 2.12 PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 2.55 Ratio PLAT230_ALERT_2_C Hirshfeld Test Diff for C19 - C21 .. 5.07 su PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C16 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C22 PLAT733_ALERT_1_C Torsion Calc 65.0(3), Rep 65.01(11) ...... 2.73 su-Rat S1 -N2 -CU1 -N2 1.555 1.555 1.555 2.656
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 5 ALERT type 2 Indicator that the structure model may be wrong or deficient 0 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: CrysAlis CCD (Oxford Diffraction, 2004); cell refinement: CrysAlis RED (Oxford Diffraction, 2004); data reduction: CrysAlis RED (Oxford Diffraction, 2004); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: PLATON (Spek, 2003); software used to prepare material for publication: SHELXL97.

Bis[N-(quinolin-8-yl)-2,4,6-triisopropylbenzene-sulfonamidato-κ2N,N'] copper(II) top
Crystal data top
[Cu(C24H29N2O2S)2]F(000) = 1868
Mr = 882.64Dx = 1.318 Mg m3
Monoclinic, C2/cMo Kα radiation, λ = 0.71073 Å
Hall symbol: -C 2ycCell parameters from 3257 reflections
a = 24.513 (2) Åθ = 2.1–21.0°
b = 9.4679 (7) ŵ = 0.63 mm1
c = 19.600 (1) ÅT = 299 K
β = 102.140 (6)°Prism, black
V = 4447.2 (5) Å30.32 × 0.30 × 0.22 mm
Z = 4
Data collection top
Oxford Diffraction Xcalibur
diffractometer with a Sapphire CCD detector.
4493 independent reflections
Radiation source: fine-focus sealed tube3310 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.061
Rotation method data acquisition using ω– and phi–scansθmax = 26.4°, θmin = 4.1°
Absorption correction: analytical
(CrysAlis RED; Oxford Diffraction, 2004)
h = 3029
Tmin = 0.788, Tmax = 0.893k = 1111
15625 measured reflectionsl = 2323
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)] = 0.043Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.126H-atom parameters constrained
S = 1.02 w = 1/[σ2(Fo2) + (0.0752P)2]
where P = (Fo2 + 2Fc2)/3
4493 reflections(Δ/σ)max = 0.002
267 parametersΔρmax = 0.68 e Å3
0 restraintsΔρmin = 0.32 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
C10.57658 (11)0.0731 (3)0.86693 (16)0.0538 (7)
H10.60580.05620.84440.065*
C20.58609 (12)0.1605 (3)0.92585 (16)0.0620 (8)
H20.62110.19990.94240.074*
C30.54367 (12)0.1869 (3)0.95849 (15)0.0556 (7)
H30.54970.24510.99760.067*
C40.49099 (11)0.1279 (3)0.93418 (13)0.0436 (6)
C50.44404 (11)0.1514 (3)0.96315 (14)0.0506 (7)
H50.44700.20841.00240.061*
C60.39453 (12)0.0914 (3)0.93415 (15)0.0513 (7)
H60.36380.10850.95390.062*
C70.38814 (10)0.0044 (3)0.87541 (13)0.0456 (6)
H70.35330.03340.85630.055*
C80.43277 (10)0.0260 (2)0.84544 (12)0.0354 (5)
C90.48464 (9)0.0387 (2)0.87496 (12)0.0353 (5)
C100.35309 (9)0.2981 (2)0.80408 (12)0.0348 (5)
C110.38922 (10)0.4027 (2)0.83936 (12)0.0374 (6)
C120.37181 (10)0.4791 (3)0.89105 (13)0.0450 (6)
H120.39620.54540.91580.054*
C130.32041 (11)0.4624 (3)0.90787 (14)0.0474 (6)
C140.28491 (10)0.3648 (3)0.86963 (14)0.0482 (6)
H140.24940.35520.87880.058*
C150.29909 (9)0.2797 (2)0.81801 (13)0.0387 (6)
C160.44558 (10)0.4446 (3)0.82426 (13)0.0431 (6)
H160.45240.38520.78600.052*
C170.49293 (12)0.4219 (4)0.88589 (16)0.0726 (10)
H17A0.48860.48380.92320.087*
H17B0.52770.44180.87260.087*
H17C0.49280.32560.90120.087*
C180.44289 (14)0.5981 (3)0.79949 (18)0.0687 (9)
H18A0.42680.65550.83050.082*
H18B0.42030.60400.75320.082*
H18C0.47990.63110.79920.082*
C190.30335 (12)0.5573 (4)0.96267 (15)0.0629 (8)
H190.30810.65390.94700.075*
C200.34394 (15)0.5439 (5)1.03163 (16)0.0850 (11)
H20A0.33510.61251.06370.102*
H20B0.38120.56001.02500.102*
H20C0.34150.45081.05010.102*
C210.24439 (15)0.5481 (4)0.96770 (18)0.0855 (11)
H21A0.22110.55080.92170.103*
H21B0.23540.62620.99450.103*
H21C0.23820.46110.99010.103*
C220.25369 (10)0.1829 (3)0.77851 (15)0.0482 (7)
H220.27210.10280.76110.058*
C230.22075 (14)0.2600 (4)0.71649 (18)0.0813 (11)
H23A0.19280.19830.69070.098*
H23B0.24530.29010.68700.098*
H23C0.20310.34100.73200.098*
C240.21503 (15)0.1232 (4)0.8238 (2)0.0890 (12)
H24A0.18870.19440.83040.107*
H24B0.23680.09510.86830.107*
H24C0.19530.04290.80090.107*
N10.52776 (8)0.0138 (2)0.84226 (10)0.0397 (5)
N20.43478 (8)0.1141 (2)0.78861 (10)0.0367 (5)
O10.33859 (7)0.08290 (19)0.71556 (9)0.0522 (5)
O20.39817 (7)0.27419 (19)0.69314 (8)0.0490 (5)
S10.37909 (2)0.18783 (6)0.74342 (3)0.03771 (18)
Cu10.50000.08553 (4)0.75000.03548 (16)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
C10.0407 (15)0.0530 (17)0.0702 (19)0.0071 (12)0.0171 (13)0.0198 (14)
C20.0472 (17)0.0639 (19)0.073 (2)0.0129 (14)0.0082 (14)0.0294 (16)
C30.0578 (17)0.0501 (17)0.0551 (18)0.0026 (13)0.0036 (14)0.0197 (13)
C40.0478 (15)0.0376 (13)0.0444 (15)0.0055 (12)0.0074 (12)0.0049 (12)
C50.0584 (18)0.0461 (15)0.0479 (16)0.0084 (13)0.0128 (13)0.0099 (13)
C60.0529 (17)0.0515 (16)0.0553 (17)0.0103 (13)0.0245 (14)0.0083 (13)
C70.0403 (14)0.0459 (15)0.0525 (16)0.0005 (11)0.0140 (12)0.0035 (12)
C80.0403 (13)0.0279 (11)0.0397 (13)0.0030 (10)0.0124 (10)0.0003 (10)
C90.0362 (13)0.0315 (12)0.0382 (13)0.0040 (10)0.0076 (10)0.0018 (10)
C100.0315 (12)0.0347 (12)0.0367 (13)0.0047 (10)0.0033 (10)0.0008 (10)
C110.0338 (13)0.0395 (13)0.0383 (13)0.0025 (10)0.0060 (10)0.0016 (10)
C120.0389 (14)0.0495 (15)0.0453 (15)0.0043 (12)0.0062 (11)0.0099 (12)
C130.0414 (15)0.0545 (16)0.0475 (15)0.0005 (12)0.0124 (12)0.0109 (13)
C140.0337 (14)0.0579 (16)0.0558 (16)0.0035 (12)0.0160 (12)0.0086 (14)
C150.0358 (13)0.0369 (13)0.0441 (14)0.0017 (10)0.0100 (10)0.0034 (11)
C160.0358 (14)0.0501 (15)0.0443 (15)0.0057 (11)0.0106 (11)0.0012 (12)
C170.0388 (17)0.114 (3)0.063 (2)0.0055 (16)0.0075 (14)0.0075 (19)
C180.072 (2)0.0587 (19)0.081 (2)0.0101 (16)0.0301 (18)0.0039 (17)
C190.0590 (19)0.076 (2)0.0568 (19)0.0033 (15)0.0204 (15)0.0231 (15)
C200.082 (3)0.125 (3)0.052 (2)0.005 (2)0.0214 (17)0.019 (2)
C210.075 (2)0.111 (3)0.077 (2)0.012 (2)0.0297 (18)0.034 (2)
C220.0368 (14)0.0453 (15)0.0635 (18)0.0038 (11)0.0125 (12)0.0145 (13)
C230.073 (2)0.072 (2)0.081 (2)0.0038 (18)0.0241 (18)0.014 (2)
C240.071 (2)0.102 (3)0.102 (3)0.041 (2)0.036 (2)0.028 (2)
N10.0357 (11)0.0374 (11)0.0467 (12)0.0032 (9)0.0107 (9)0.0087 (9)
N20.0362 (11)0.0360 (11)0.0388 (11)0.0039 (8)0.0100 (9)0.0048 (9)
O10.0382 (10)0.0611 (12)0.0564 (12)0.0017 (8)0.0076 (8)0.0219 (9)
O20.0544 (11)0.0585 (11)0.0362 (9)0.0117 (9)0.0139 (8)0.0096 (8)
S10.0353 (3)0.0425 (4)0.0351 (3)0.0058 (3)0.0072 (3)0.0014 (3)
Cu10.0342 (3)0.0368 (3)0.0367 (3)0.0000.01021 (17)0.000
Geometric parameters (Å, º) top
C1—N11.318 (3)C16—H160.9800
C1—C21.400 (4)C17—H17A0.9600
C1—H10.9300C17—H17B0.9600
C2—C31.354 (4)C17—H17C0.9600
C2—H20.9300C18—H18A0.9600
C3—C41.396 (4)C18—H18B0.9600
C3—H30.9300C18—H18C0.9600
C4—C51.404 (4)C19—C211.472 (4)
C4—C91.417 (3)C19—C201.506 (4)
C5—C61.352 (4)C19—H190.9800
C5—H50.9300C20—H20A0.9600
C6—C71.397 (4)C20—H20B0.9600
C6—H60.9300C20—H20C0.9600
C7—C81.377 (3)C21—H21A0.9600
C7—H70.9300C21—H21B0.9600
C8—N21.401 (3)C21—H21C0.9600
C8—C91.420 (3)C22—C231.500 (4)
C9—N11.367 (3)C22—C241.535 (4)
C10—C111.409 (3)C22—H220.9800
C10—C151.418 (3)C23—H23A0.9600
C10—S11.797 (2)C23—H23B0.9600
C11—C121.383 (3)C23—H23C0.9600
C11—C161.525 (3)C24—H24A0.9600
C12—C131.377 (3)C24—H24B0.9600
C12—H120.9300C24—H24C0.9600
C13—C141.377 (4)N1—Cu12.0248 (19)
C13—C191.525 (4)N2—S11.621 (2)
C14—C151.394 (3)N2—Cu11.9265 (19)
C14—H140.9300O1—S11.4292 (18)
C15—C221.521 (3)O2—S11.4326 (17)
C16—C171.504 (4)Cu1—N2i1.9265 (19)
C16—C181.529 (4)Cu1—N1i2.0248 (19)
N1—C1—C2122.3 (3)H18A—C18—H18B109.5
N1—C1—H1118.8C16—C18—H18C109.5
C2—C1—H1118.8H18A—C18—H18C109.5
C3—C2—C1119.2 (3)H18B—C18—H18C109.5
C3—C2—H2120.4C21—C19—C20114.1 (3)
C1—C2—H2120.4C21—C19—C13115.5 (3)
C2—C3—C4120.8 (2)C20—C19—C13110.8 (3)
C2—C3—H3119.6C21—C19—H19105.1
C4—C3—H3119.6C20—C19—H19105.1
C3—C4—C5125.2 (2)C13—C19—H19105.1
C3—C4—C9116.9 (2)C19—C20—H20A109.5
C5—C4—C9117.9 (2)C19—C20—H20B109.5
C6—C5—C4120.2 (2)H20A—C20—H20B109.5
C6—C5—H5119.9C19—C20—H20C109.5
C4—C5—H5119.9H20A—C20—H20C109.5
C5—C6—C7122.0 (2)H20B—C20—H20C109.5
C5—C6—H6119.0C19—C21—H21A109.5
C7—C6—H6119.0C19—C21—H21B109.5
C8—C7—C6120.9 (2)H21A—C21—H21B109.5
C8—C7—H7119.5C19—C21—H21C109.5
C6—C7—H7119.5H21A—C21—H21C109.5
C7—C8—N2128.9 (2)H21B—C21—H21C109.5
C7—C8—C9117.3 (2)C23—C22—C15109.3 (2)
N2—C8—C9113.75 (19)C23—C22—C24110.8 (3)
N1—C9—C4121.6 (2)C15—C22—C24113.7 (2)
N1—C9—C8116.7 (2)C23—C22—H22107.6
C4—C9—C8121.7 (2)C15—C22—H22107.6
C11—C10—C15120.5 (2)C24—C22—H22107.6
C11—C10—S1117.35 (17)C22—C23—H23A109.5
C15—C10—S1122.10 (17)C22—C23—H23B109.5
C12—C11—C10117.9 (2)H23A—C23—H23B109.5
C12—C11—C16116.0 (2)C22—C23—H23C109.5
C10—C11—C16126.1 (2)H23A—C23—H23C109.5
C13—C12—C11123.6 (2)H23B—C23—H23C109.5
C13—C12—H12118.2C22—C24—H24A109.5
C11—C12—H12118.2C22—C24—H24B109.5
C12—C13—C14116.9 (2)H24A—C24—H24B109.5
C12—C13—C19120.1 (2)C22—C24—H24C109.5
C14—C13—C19122.9 (2)H24A—C24—H24C109.5
C13—C14—C15123.9 (2)H24B—C24—H24C109.5
C13—C14—H14118.1C1—N1—C9119.1 (2)
C15—C14—H14118.1C1—N1—Cu1129.34 (18)
C14—C15—C10117.0 (2)C9—N1—Cu1110.56 (15)
C14—C15—C22116.8 (2)C8—N2—S1121.64 (16)
C10—C15—C22126.1 (2)C8—N2—Cu1113.54 (14)
C17—C16—C11112.6 (2)S1—N2—Cu1121.27 (11)
C17—C16—C18111.5 (3)O1—S1—O2115.79 (11)
C11—C16—C18109.2 (2)O1—S1—N2110.31 (11)
C17—C16—H16107.8O2—S1—N2105.21 (10)
C11—C16—H16107.8O1—S1—C10110.01 (11)
C18—C16—H16107.8O2—S1—C10109.64 (11)
C16—C17—H17A109.5N2—S1—C10105.28 (10)
C16—C17—H17B109.5N2i—Cu1—N2163.83 (11)
H17A—C17—H17B109.5N2i—Cu1—N1i82.25 (8)
C16—C17—H17C109.5N2—Cu1—N1i105.39 (8)
H17A—C17—H17C109.5N2i—Cu1—N1105.39 (8)
H17B—C17—H17C109.5N2—Cu1—N182.25 (8)
C16—C18—H18A109.5N1i—Cu1—N1124.65 (12)
C16—C18—H18B109.5
N1—C1—C2—C30.8 (5)C12—C13—C19—C2058.8 (4)
C1—C2—C3—C40.2 (5)C14—C13—C19—C20126.0 (3)
C2—C3—C4—C5178.3 (3)C14—C15—C22—C2388.9 (3)
C2—C3—C4—C90.8 (4)C10—C15—C22—C2386.6 (3)
C3—C4—C5—C6178.3 (3)C14—C15—C22—C2435.5 (4)
C9—C4—C5—C60.8 (4)C10—C15—C22—C24149.1 (3)
C4—C5—C6—C70.3 (4)C2—C1—N1—C90.3 (4)
C5—C6—C7—C81.4 (4)C2—C1—N1—Cu1167.8 (2)
C6—C7—C8—N2177.5 (2)C4—C9—N1—C10.7 (4)
C6—C7—C8—C92.4 (4)C8—C9—N1—C1179.0 (2)
C3—C4—C9—N11.3 (4)C4—C9—N1—Cu1168.93 (18)
C5—C4—C9—N1177.9 (2)C8—C9—N1—Cu19.3 (3)
C3—C4—C9—C8179.4 (2)C7—C8—N2—S15.3 (3)
C5—C4—C9—C80.3 (4)C9—C8—N2—S1174.84 (16)
C7—C8—C9—N1176.4 (2)C7—C8—N2—Cu1164.3 (2)
N2—C8—C9—N13.7 (3)C9—C8—N2—Cu115.8 (2)
C7—C8—C9—C41.8 (3)C8—N2—S1—O157.4 (2)
N2—C8—C9—C4178.0 (2)Cu1—N2—S1—O199.99 (14)
C15—C10—C11—C124.5 (3)C8—N2—S1—O2177.06 (17)
S1—C10—C11—C12173.83 (18)Cu1—N2—S1—O225.55 (15)
C15—C10—C11—C16173.1 (2)C8—N2—S1—C1061.3 (2)
S1—C10—C11—C168.6 (3)Cu1—N2—S1—C10141.36 (12)
C10—C11—C12—C132.7 (4)C11—C10—S1—O1176.62 (18)
C16—C11—C12—C13175.1 (2)C15—C10—S1—O11.7 (2)
C11—C12—C13—C140.9 (4)C11—C10—S1—O254.9 (2)
C11—C12—C13—C19176.3 (3)C15—C10—S1—O2126.8 (2)
C12—C13—C14—C152.9 (4)C11—C10—S1—N257.8 (2)
C19—C13—C14—C15178.2 (3)C15—C10—S1—N2120.5 (2)
C13—C14—C15—C101.2 (4)C8—N2—Cu1—N2i135.90 (15)
C13—C14—C15—C22177.1 (3)S1—N2—Cu1—N2i65.01 (11)
C11—C10—C15—C142.7 (3)C8—N2—Cu1—N1i107.51 (16)
S1—C10—C15—C14175.59 (19)S1—N2—Cu1—N1i51.57 (14)
C11—C10—C15—C22172.8 (2)C8—N2—Cu1—N116.38 (16)
S1—C10—C15—C228.9 (3)S1—N2—Cu1—N1175.47 (14)
C12—C11—C16—C1763.0 (3)C1—N1—Cu1—N2i12.2 (3)
C10—C11—C16—C17119.4 (3)C9—N1—Cu1—N2i179.48 (15)
C12—C11—C16—C1861.3 (3)C1—N1—Cu1—N2177.6 (2)
C10—C11—C16—C18116.3 (3)C9—N1—Cu1—N214.04 (16)
C12—C13—C19—C21169.5 (3)C1—N1—Cu1—N1i79.0 (2)
C14—C13—C19—C215.6 (5)C9—N1—Cu1—N1i89.35 (15)
Symmetry code: (i) x+1, y, z+3/2.
 

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