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The Cu atom in the title compound, [Cu(C16H16BrN2OS)]ClO4, exists in a distorted square-planar geometry. The compound exists as discrete ions.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536804019403/ci6418sup1.cif
Contains datablocks I, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536804019403/ci6418Isup2.hkl
Contains datablock I

CCDC reference: 251594

Key indicators

  • Single-crystal X-ray study
  • T = 113 K
  • R factor = 0.039
  • wR factor = 0.107
  • Data-to-parameter ratio = 15.0

checkCIF/PLATON results

No syntax errors found



Alert level B PLAT061_ALERT_3_B Tmax/Tmin Range Test RR' too Large ............. 0.70
Alert level C ABSTM02_ALERT_3_C The ratio of expected to reported Tmax/Tmin(RR') is < 0.90 Tmin and Tmax reported: 0.145 0.576 Tmin' and Tmax expected: 0.175 0.576 RR' = 0.827 Please check that your absorption correction is appropriate. PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low ....... 0.96 PLAT244_ALERT_4_C Low Solvent U(eq) as Compared to Neighbors for Cl1 PLAT432_ALERT_2_C Short Inter X...Y Contact C1 .. C13 .. 3.19 Ang.
0 ALERT level A = In general: serious problem 1 ALERT level B = Potentially serious problem 4 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 0 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 1 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.

[5-Bromo-N-(2-pyridylethylsulfanylethyl)salicylideneiminato- κ4N,N',O,S]copper(II) perchlorate top
Crystal data top
[Cu(C16H16BrN2OS)]ClO4F(000) = 1052
Mr = 527.27Dx = 1.917 Mg m3
Monoclinic, P21/nMo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ynCell parameters from 5071 reflections
a = 9.9542 (6) Åθ = 2.5–26.4°
b = 8.8479 (6) ŵ = 3.68 mm1
c = 21.223 (1) ÅT = 113 K
β = 102.263 (1)°Plate, blue
V = 1826.5 (2) Å30.45 × 0.43 × 0.15 mm
Z = 4
Data collection top
Siemens P4 CCD area-detector
diffractometer
3657 independent reflections
Radiation source: medium-focus sealed tube2645 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.057
φ and ω scansθmax = 26.5°, θmin = 2.5°
Absorption correction: multi-scan
(SADABS; Bruker, 2001)
h = 1212
Tmin = 0.145, Tmax = 0.576k = 1111
9902 measured reflectionsl = 2326
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)] = 0.039Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.107H-atom parameters constrained
S = 0.99 w = 1/[σ2(Fo2) + (0.0558P)2]
where P = (Fo2 + 2Fc2)/3
3657 reflections(Δ/σ)max = 0.001
244 parametersΔρmax = 1.72 e Å3
0 restraintsΔρmin = 1.49 e Å3
Special details top

Experimental. A value of µ*2r of 1.40 was used during the data reduction.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Br11.08500 (5)0.36859 (5)0.63028 (2)0.0279 (2)
Cu10.42616 (6)0.76314 (5)0.56498 (2)0.0158 (2)
S10.2332 (1)0.7828 (1)0.61047 (5)0.0192 (2)
Cl11.0114 (1)0.8183 (1)0.78729 (5)0.0229 (3)
O10.5502 (3)0.6743 (3)0.5214 (1)0.019 (1)
O21.0530 (5)0.6669 (3)0.7809 (2)0.063 (2)
O30.8659 (4)0.8309 (4)0.7706 (2)0.048 (1)
O41.0685 (4)0.9126 (4)0.7449 (2)0.039 (1)
O51.0603 (4)0.8677 (3)0.8524 (1)0.040 (1)
N10.5311 (4)0.7268 (3)0.6496 (2)0.018 (1)
N20.3370 (4)0.8818 (3)0.4893 (2)0.016 (1)
C10.6616 (5)0.6016 (4)0.5484 (2)0.014 (1)
C20.7373 (5)0.5297 (4)0.5074 (2)0.017 (1)
C30.8583 (5)0.4593 (4)0.5314 (2)0.018 (1)
C40.9124 (5)0.4577 (4)0.5976 (2)0.016 (1)
C50.8403 (5)0.5226 (4)0.6390 (2)0.017 (1)
C60.7149 (5)0.5932 (4)0.6150 (2)0.014 (1)
C70.6451 (5)0.6562 (4)0.6621 (2)0.018 (1)
C80.4716 (5)0.7855 (5)0.7027 (2)0.022 (1)
C90.3234 (5)0.7412 (5)0.6915 (2)0.026 (1)
C100.2092 (5)0.9869 (4)0.6091 (2)0.023 (1)
C110.2928 (5)1.0659 (4)0.5671 (2)0.020 (1)
C120.2693 (5)1.0085 (4)0.4990 (2)0.018 (1)
C130.1853 (5)1.0807 (4)0.4483 (2)0.024 (1)
C140.1752 (6)1.0268 (5)0.3863 (2)0.031 (1)
C150.2485 (5)0.9010 (5)0.3769 (2)0.028 (1)
C160.3267 (5)0.8301 (4)0.4293 (2)0.023 (1)
H20.70240.53080.46210.021*
H30.90660.41090.50290.021*
H50.87620.51940.68420.021*
H70.68810.64390.70620.021*
H8a0.48000.89700.70470.027*
H8b0.52200.74350.74430.027*
H9a0.27910.79590.72230.032*
H9b0.31670.63160.69970.032*
H10a0.11061.01000.59280.028*
H10b0.23611.02650.65360.028*
H11a0.27091.17510.56600.024*
H11b0.39161.05470.58720.024*
H130.13441.16730.45580.029*
H140.11821.07640.35070.037*
H150.24500.86350.33470.033*
H160.37560.74120.42280.028*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Br10.0269 (3)0.0348 (2)0.0216 (2)0.0148 (2)0.0047 (2)0.0037 (2)
Cu10.0209 (4)0.0167 (2)0.0095 (2)0.0049 (2)0.0027 (2)0.00014 (17)
S10.0247 (7)0.0169 (4)0.0167 (5)0.0002 (4)0.0060 (4)0.0019 (4)
Cl10.0334 (8)0.0180 (4)0.0151 (5)0.0016 (4)0.0002 (5)0.0007 (3)
O10.023 (2)0.023 (1)0.011 (1)0.008 (1)0.002 (1)0.000 (1)
O20.120 (5)0.020 (2)0.041 (2)0.016 (2)0.005 (2)0.002 (2)
O30.029 (3)0.076 (2)0.036 (2)0.009 (2)0.000 (2)0.001 (2)
O40.049 (3)0.041 (2)0.029 (2)0.006 (2)0.014 (2)0.010 (2)
O50.061 (3)0.039 (2)0.014 (2)0.001 (2)0.007 (2)0.004 (1)
N10.028 (3)0.017 (2)0.008 (2)0.005 (2)0.005 (2)0.001 (1)
N20.019 (2)0.016 (2)0.013 (2)0.001 (1)0.004 (2)0.001 (1)
C10.016 (3)0.011 (2)0.016 (2)0.002 (2)0.002 (2)0.002 (1)
C20.024 (3)0.018 (2)0.010 (2)0.003 (2)0.003 (2)0.001 (1)
C30.025 (3)0.013 (2)0.016 (2)0.000 (2)0.008 (2)0.004 (1)
C40.016 (3)0.012 (2)0.018 (2)0.003 (2)0.001 (2)0.002 (1)
C50.024 (3)0.018 (2)0.009 (2)0.001 (2)0.002 (2)0.001 (1)
C60.021 (3)0.012 (2)0.012 (2)0.002 (2)0.006 (2)0.002 (1)
C70.027 (3)0.014 (2)0.011 (2)0.001 (2)0.002 (2)0.000 (1)
C80.030 (3)0.028 (2)0.009 (2)0.014 (2)0.004 (2)0.004 (2)
C90.037 (4)0.029 (2)0.015 (2)0.011 (2)0.011 (2)0.003 (2)
C100.028 (3)0.019 (2)0.023 (2)0.007 (2)0.007 (2)0.003 (2)
C110.025 (3)0.015 (2)0.019 (2)0.000 (2)0.001 (2)0.001 (2)
C120.022 (3)0.013 (2)0.019 (2)0.003 (2)0.004 (2)0.000 (2)
C130.027 (3)0.016 (2)0.028 (2)0.001 (2)0.003 (2)0.006 (2)
C140.037 (4)0.031 (2)0.020 (2)0.003 (2)0.004 (2)0.011 (2)
C150.038 (3)0.032 (2)0.011 (2)0.009 (2)0.001 (2)0.002 (2)
C160.033 (3)0.020 (2)0.017 (2)0.003 (2)0.006 (2)0.001 (2)
Geometric parameters (Å, º) top
Br1—C41.884 (4)C8—C91.496 (7)
Cu1—N11.904 (3)C10—C111.514 (6)
Cu1—N21.966 (3)C11—C121.501 (5)
Cu1—O11.866 (3)C12—C131.372 (6)
Cu1—S12.332 (1)C13—C141.384 (6)
S1—C91.801 (4)C14—C151.368 (7)
S1—C101.821 (4)C15—C161.366 (6)
Cl1—O21.418 (3)C2—H20.95
Cl1—O31.420 (4)C3—H30.95
Cl1—O51.432 (3)C5—H50.95
Cl1—O41.431 (3)C7—H70.95
O1—C11.305 (5)C8—H8a0.99
N1—C71.272 (6)C8—H8b0.99
N1—C81.474 (5)C9—H9a0.99
N2—C161.337 (5)C9—H9b0.99
N2—C121.346 (5)C10—H10a0.99
C1—C61.403 (5)C10—H10b0.99
C1—C21.415 (5)C11—H11a0.99
C2—C31.356 (6)C11—H11b0.99
C3—C41.394 (5)C13—H130.95
C4—C51.372 (5)C14—H140.95
C5—C61.392 (6)C15—H150.95
C6—C71.445 (5)C16—H160.95
N1—Cu1—O196.2 (1)C13—C12—C11122.7 (4)
N1—Cu1—N2157.4 (1)C12—C13—C14119.6 (4)
N1—Cu1—S187.5 (1)C15—C14—C13119.0 (4)
N2—Cu1—O192.9 (1)C16—C15—C14119.0 (4)
N2—Cu1—S191.7 (1)N2—C16—C15122.2 (4)
O1—Cu1—S1157.9 (1)C3—C2—H2119.3
C9—S1—C10104.8 (2)C1—C2—H2119.3
C9—S1—Cu195.3 (2)C2—C3—H3119.8
C10—S1—Cu1100.6 (2)C4—C3—H3119.8
O2—Cl1—O3110.7 (3)C4—C5—H5119.9
O2—Cl1—O5109.6 (2)C6—C5—H5119.9
O3—Cl1—O5109.7 (2)N1—C7—H7117.1
O2—Cl1—O4109.1 (2)C6—C7—H7117.1
O3—Cl1—O4108.5 (2)N1—C8—H8a109.8
O5—Cl1—O4109.3 (2)C9—C8—H8a109.8
C1—O1—Cu1125.5 (2)N1—C8—H8b109.8
C7—N1—C8120.0 (3)C9—C8—H8b109.8
C7—N1—Cu1124.4 (3)H8a—C8—H8b108.3
C8—N1—Cu1115.6 (3)C8—C9—H9a109.2
C16—N2—C12119.4 (4)S1—C9—H9a109.2
C16—N2—Cu1121.7 (3)C8—C9—H9b109.2
C12—N2—Cu1118.3 (3)S1—C9—H9b109.2
O1—C1—C6124.9 (3)H9a—C9—H9b107.9
O1—C1—C2117.8 (3)C11—C10—H10a109.1
C6—C1—C2117.3 (4)S1—C10—H10a109.1
C3—C2—C1121.5 (4)C11—C10—H10b109.1
C2—C3—C4120.3 (4)S1—C10—H10b109.1
C5—C4—C3119.9 (4)H10a—C10—H10b107.9
C5—C4—Br1120.0 (3)C12—C11—H11a108.6
C3—C4—Br1120.1 (3)C10—C11—H11a108.6
C4—C5—C6120.3 (4)C12—C11—H11b108.6
C5—C6—C1120.7 (3)C10—C11—H11b108.6
C5—C6—C7116.5 (3)H11a—C11—H11b107.6
C1—C6—C7122.8 (4)C12—C13—H13120.2
N1—C7—C6125.8 (4)C14—C13—H13120.2
N1—C8—C9109.2 (3)C15—C14—H14120.5
C8—C9—S1111.9 (3)C13—C14—H14120.5
C11—C10—S1112.4 (3)C16—C15—H15120.5
C12—C11—C10114.7 (3)C14—C15—H15120.5
N2—C12—C13120.6 (4)N2—C16—H16118.9
N2—C12—C11116.6 (4)C15—C16—H16118.9
O1—Cu1—S1—C998.2 (3)C4—C5—C6—C7179.0 (3)
N1—Cu1—S1—C92.3 (2)O1—C1—C6—C5175.0 (4)
N2—Cu1—S1—C9159.8 (2)C2—C1—C6—C52.9 (5)
O1—Cu1—S1—C10155.7 (3)O1—C1—C6—C74.8 (6)
N1—Cu1—S1—C10103.8 (2)C2—C1—C6—C7177.4 (3)
N2—Cu1—S1—C1053.6 (2)C8—N1—C7—C6179.9 (4)
N1—Cu1—O1—C15.9 (3)Cu1—N1—C7—C60.6 (6)
N2—Cu1—O1—C1165.2 (3)C5—C6—C7—N1178.8 (4)
S1—Cu1—O1—C192.9 (4)C1—C6—C7—N10.9 (6)
O1—Cu1—N1—C72.4 (4)C7—N1—C8—C9131.9 (4)
N2—Cu1—N1—C7115.8 (4)Cu1—N1—C8—C947.7 (4)
S1—Cu1—N1—C7155.7 (3)N1—C8—C9—S148.5 (4)
O1—Cu1—N1—C8178.0 (3)C10—S1—C9—C875.1 (3)
N2—Cu1—N1—C864.7 (5)Cu1—S1—C9—C827.4 (3)
S1—Cu1—N1—C823.8 (3)C9—S1—C10—C11112.0 (3)
O1—Cu1—N2—C1632.2 (4)Cu1—S1—C10—C1113.5 (3)
N1—Cu1—N2—C16146.1 (4)S1—C10—C11—C1254.7 (5)
S1—Cu1—N2—C16126.2 (3)C16—N2—C12—C133.0 (6)
O1—Cu1—N2—C12156.6 (3)Cu1—N2—C12—C13168.4 (3)
N1—Cu1—N2—C1242.7 (6)C16—N2—C12—C11176.0 (4)
S1—Cu1—N2—C1245.0 (3)Cu1—N2—C12—C1112.6 (5)
Cu1—O1—C1—C67.8 (5)C10—C11—C12—N281.1 (5)
Cu1—O1—C1—C2174.4 (3)C10—C11—C12—C1399.9 (5)
O1—C1—C2—C3176.1 (4)N2—C12—C13—C143.1 (7)
C6—C1—C2—C31.9 (5)C11—C12—C13—C14175.9 (4)
C1—C2—C3—C40.7 (6)C12—C13—C14—C150.7 (7)
C2—C3—C4—C52.5 (6)C13—C14—C15—C161.6 (7)
C2—C3—C4—Br1176.8 (3)C12—N2—C16—C150.6 (7)
C3—C4—C5—C61.4 (6)Cu1—N2—C16—C15170.5 (4)
Br1—C4—C5—C6177.8 (3)C14—C15—C16—N21.7 (7)
C4—C5—C6—C11.3 (6)
 

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