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In the title centrosymmetric mononuclear copper(II) compound, [Cu(ClO4)2(C19H15N5)2], the central CuII atom is coordinated by four N atoms from two 4-(4-methyl­phenyl)-3,5-di-2-pyridyl-4H-1,2,4-triazole ligands, and two O atoms from two perchlorate counter-ions. The coordination geometry is slightly distorted octahedral.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536805002540/ci6521sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536805002540/ci6521Isup2.hkl
Contains datablock I

CCDC reference: 269408

Key indicators

  • Single-crystal X-ray study
  • T = 571 K
  • Mean [sigma](C-C) = 0.005 Å
  • R factor = 0.042
  • wR factor = 0.110
  • Data-to-parameter ratio = 12.2

checkCIF/PLATON results

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Alert level B PLAT241_ALERT_2_B Check High Ueq as Compared to Neighbors for O1 PLAT242_ALERT_2_B Check Low Ueq as Compared to Neighbors for Cl1
0 ALERT level A = In general: serious problem 2 ALERT level B = Potentially serious problem 0 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 2 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: SMART (Siemens, 1996); cell refinement: SMART; data reduction: SAINT (Siemens, 1996); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997a); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997a); molecular graphics: SHELXTL (Sheldrick, 1997b); software used to prepare material for publication: SHELXTL.

trans-Bis[4-(4-methylphenyl)-3,5-di-2-pyridyl-4H-1,2,4-triazole]diperchlorato-k2O-copper(II) top
Crystal data top
[Cu(ClO4)2(C19H15N5)2]Z = 1
Mr = 889.16F(000) = 455
Triclinic, P1Dx = 1.567 Mg m3
Hall symbol: -P 1Mo Kα radiation, λ = 0.71073 Å
a = 8.398 (3) ÅCell parameters from 3291 reflections
b = 8.680 (3) Åθ = 4.5–25.1°
c = 13.558 (4) ŵ = 0.79 mm1
α = 93.725 (5)°T = 571 K
β = 91.749 (4)°Block, blue
γ = 106.977 (4)°0.43 × 0.37 × 0.29 mm
V = 942.1 (5) Å3
Data collection top
Bruker SMART CCD area-detector
diffractometer
3291 independent reflections
Radiation source: fine-focus sealed tube2450 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.018
φ and ω scansθmax = 25.0°, θmin = 2.5°
Absorption correction: multi-scan
(SADABS; Sheldrick, 1996)
h = 99
Tmin = 0.727, Tmax = 0.803k = 106
5004 measured reflectionsl = 1616
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)] = 0.042Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.110H-atom parameters constrained
S = 1.04 w = 1/[σ2(Fo2) + (0.0459P)2 + 0.6344P]
where P = (Fo2 + 2Fc2)/3
3291 reflections(Δ/σ)max < 0.001
269 parametersΔρmax = 0.34 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
Cu10.00000.00001.00000.04156 (19)
Cl10.17279 (12)0.27357 (11)1.20590 (7)0.0550 (3)
N10.3120 (3)0.1464 (3)0.78371 (18)0.0366 (6)
N20.1328 (3)0.1275 (3)0.89874 (18)0.0412 (6)
N30.1153 (3)0.2463 (3)0.84082 (19)0.0439 (7)
N40.1670 (3)0.1269 (3)0.97635 (18)0.0400 (6)
N50.2980 (3)0.3161 (3)0.6071 (2)0.0495 (7)
O10.1988 (3)0.1576 (4)1.1338 (2)0.0833 (9)
O20.3178 (4)0.3355 (4)1.2688 (2)0.1014 (11)
O30.0318 (4)0.1959 (4)1.2588 (2)0.0978 (11)
O40.1353 (5)0.4005 (4)1.1584 (3)0.1062 (12)
C10.2492 (4)0.0683 (4)0.8641 (2)0.0367 (7)
C20.2240 (4)0.2563 (4)0.7720 (2)0.0388 (7)
C30.2822 (4)0.0689 (4)0.9092 (2)0.0388 (7)
C40.4070 (4)0.1366 (4)0.8887 (2)0.0490 (9)
H40.48830.09070.84540.059*
C50.4098 (5)0.2742 (5)0.9333 (3)0.0557 (10)
H50.49170.32390.91950.067*
C60.2909 (5)0.3366 (5)0.9981 (3)0.0558 (10)
H60.28950.43051.02780.067*
C70.1727 (4)0.2589 (4)1.0191 (3)0.0509 (9)
H70.09410.30041.06480.061*
C80.2353 (4)0.3611 (4)0.6895 (2)0.0395 (8)
C90.1686 (4)0.4891 (4)0.6983 (3)0.0477 (8)
H90.12800.51730.75770.057*
C100.1645 (5)0.5734 (4)0.6159 (3)0.0561 (10)
H100.11720.65790.61780.067*
C110.2313 (5)0.5304 (5)0.5312 (3)0.0623 (11)
H110.23310.58750.47530.075*
C120.2953 (5)0.4025 (5)0.5298 (3)0.0580 (10)
H120.33940.37430.47170.070*
C130.4483 (4)0.1238 (4)0.7275 (2)0.0352 (7)
C140.4228 (4)0.0112 (4)0.6642 (2)0.0475 (8)
H140.31770.08610.65520.057*
C150.5547 (4)0.0349 (4)0.6141 (3)0.0513 (9)
H150.53790.12700.57120.062*
C160.7113 (4)0.0752 (4)0.6260 (2)0.0444 (8)
C170.7316 (4)0.2107 (4)0.6892 (3)0.0476 (8)
H170.83580.28720.69740.057*
C180.6009 (4)0.2361 (4)0.7410 (2)0.0414 (8)
H180.61680.32780.78400.050*
C190.8551 (5)0.0491 (5)0.5708 (3)0.0704 (12)
H19A0.92850.15160.55600.106*
H19B0.81370.01590.51020.106*
H19C0.91490.00500.61080.106*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Cu10.0432 (3)0.0493 (4)0.0403 (3)0.0221 (3)0.0205 (2)0.0139 (3)
Cl10.0635 (6)0.0528 (6)0.0483 (5)0.0161 (5)0.0060 (4)0.0049 (4)
N10.0354 (14)0.0424 (15)0.0353 (14)0.0139 (12)0.0148 (11)0.0090 (11)
N20.0416 (15)0.0487 (16)0.0387 (15)0.0188 (13)0.0158 (12)0.0116 (13)
N30.0480 (16)0.0475 (16)0.0440 (16)0.0222 (13)0.0190 (13)0.0144 (13)
N40.0412 (15)0.0491 (16)0.0359 (14)0.0202 (13)0.0124 (12)0.0109 (12)
N50.0515 (17)0.0606 (19)0.0449 (17)0.0249 (15)0.0198 (13)0.0186 (14)
O10.0599 (18)0.102 (2)0.082 (2)0.0229 (16)0.0096 (15)0.0330 (18)
O20.100 (3)0.104 (3)0.090 (2)0.025 (2)0.035 (2)0.020 (2)
O30.108 (3)0.102 (2)0.087 (2)0.030 (2)0.053 (2)0.0183 (19)
O40.132 (3)0.072 (2)0.109 (3)0.016 (2)0.018 (2)0.036 (2)
C10.0312 (16)0.0451 (18)0.0361 (17)0.0130 (14)0.0113 (13)0.0085 (14)
C20.0385 (17)0.0417 (18)0.0389 (18)0.0143 (15)0.0122 (14)0.0069 (14)
C30.0350 (17)0.050 (2)0.0337 (17)0.0144 (15)0.0100 (13)0.0072 (14)
C40.0439 (19)0.065 (2)0.047 (2)0.0252 (17)0.0176 (16)0.0168 (18)
C50.059 (2)0.073 (3)0.052 (2)0.042 (2)0.0175 (18)0.0169 (19)
C60.067 (2)0.065 (2)0.050 (2)0.037 (2)0.0163 (18)0.0212 (18)
C70.052 (2)0.063 (2)0.047 (2)0.0263 (18)0.0221 (16)0.0203 (18)
C80.0329 (17)0.0414 (18)0.0443 (19)0.0084 (14)0.0110 (14)0.0114 (15)
C90.046 (2)0.042 (2)0.054 (2)0.0113 (16)0.0105 (16)0.0050 (17)
C100.056 (2)0.043 (2)0.073 (3)0.0178 (18)0.007 (2)0.0162 (19)
C110.062 (2)0.063 (3)0.065 (3)0.016 (2)0.011 (2)0.035 (2)
C120.066 (2)0.068 (3)0.047 (2)0.026 (2)0.0219 (18)0.0180 (19)
C130.0341 (17)0.0431 (18)0.0315 (16)0.0140 (14)0.0100 (13)0.0098 (14)
C140.0434 (19)0.043 (2)0.052 (2)0.0059 (16)0.0125 (16)0.0026 (16)
C150.058 (2)0.047 (2)0.051 (2)0.0186 (18)0.0134 (17)0.0073 (16)
C160.0414 (19)0.060 (2)0.0398 (18)0.0243 (17)0.0147 (15)0.0126 (16)
C170.0333 (17)0.055 (2)0.053 (2)0.0083 (16)0.0116 (15)0.0117 (18)
C180.0391 (18)0.0435 (19)0.0395 (18)0.0083 (15)0.0080 (14)0.0028 (15)
C190.057 (2)0.095 (3)0.069 (3)0.035 (2)0.028 (2)0.008 (2)
Geometric parameters (Å, º) top
Cu1—N2i1.981 (2)C6—C71.381 (5)
Cu1—N21.981 (2)C6—H60.93
Cu1—N42.042 (3)C7—H70.93
Cu1—N4i2.042 (3)C8—C91.383 (4)
Cu1—O12.471 (3)C9—C101.380 (5)
Cl1—O21.412 (3)C9—H90.93
Cl1—O41.418 (3)C10—C111.371 (5)
Cl1—O31.421 (3)C10—H100.93
Cl1—O11.425 (3)C11—C121.366 (5)
N1—C11.359 (4)C11—H110.93
N1—C21.381 (4)C12—H120.93
N1—C131.447 (4)C13—C181.364 (4)
N2—C11.315 (4)C13—C141.367 (4)
N2—N31.374 (3)C14—C151.375 (4)
N3—C21.315 (4)C14—H140.93
N4—C71.329 (4)C15—C161.380 (5)
N4—C31.359 (4)C15—H150.93
N5—C121.331 (4)C16—C171.374 (5)
N5—C81.333 (4)C16—C191.505 (4)
C1—C31.465 (4)C17—C181.383 (4)
C2—C81.474 (4)C17—H170.93
C3—C41.370 (4)C18—H180.93
C4—C51.380 (5)C19—H19A0.96
C4—H40.93C19—H19B0.96
C5—C61.363 (5)C19—H19C0.96
C5—H50.93
N2i—Cu1—N2180.0C5—C6—H6120.3
N2i—Cu1—N499.76 (10)C7—C6—H6120.3
N2—Cu1—N480.24 (10)N4—C7—C6122.4 (3)
N2i—Cu1—N4i80.24 (10)N4—C7—H7118.8
N2—Cu1—N4i99.76 (10)C6—C7—H7118.8
N4—Cu1—N4i180.0N5—C8—C9124.1 (3)
N2i—Cu1—O188.83 (11)N5—C8—C2116.4 (3)
N2—Cu1—O191.17 (11)C9—C8—C2119.2 (3)
N4—Cu1—O186.28 (10)C10—C9—C8117.7 (3)
N4i—Cu1—O193.72 (10)C10—C9—H9121.2
O2—Cl1—O4110.1 (2)C8—C9—H9121.2
O2—Cl1—O3112.0 (2)C11—C10—C9118.8 (3)
O4—Cl1—O3107.6 (2)C11—C10—H10120.6
O2—Cl1—O1109.3 (2)C9—C10—H10120.6
O4—Cl1—O1109.9 (2)C12—C11—C10119.2 (3)
O3—Cl1—O1107.9 (2)C12—C11—H11120.4
C1—N1—C2104.9 (2)C10—C11—H11120.4
C1—N1—C13126.7 (2)N5—C12—C11123.7 (3)
C2—N1—C13128.3 (2)N5—C12—H12118.2
C1—N2—N3109.2 (2)C11—C12—H12118.2
C1—N2—Cu1114.1 (2)C18—C13—C14121.4 (3)
N3—N2—Cu1135.34 (19)C18—C13—N1119.1 (3)
C2—N3—N2106.2 (2)C14—C13—N1119.5 (3)
C7—N4—C3117.9 (3)C13—C14—C15119.2 (3)
C7—N4—Cu1126.7 (2)C13—C14—H14120.4
C3—N4—Cu1115.5 (2)C15—C14—H14120.4
C12—N5—C8116.5 (3)C14—C15—C16121.3 (3)
Cl1—O1—Cu1127.40 (17)C14—C15—H15119.4
N2—C1—N1109.2 (3)C16—C15—H15119.4
N2—C1—C3119.4 (3)C17—C16—C15117.9 (3)
N1—C1—C3131.2 (3)C17—C16—C19121.0 (3)
N3—C2—N1110.5 (3)C15—C16—C19121.1 (3)
N3—C2—C8123.2 (3)C16—C17—C18121.7 (3)
N1—C2—C8126.1 (3)C16—C17—H17119.1
N4—C3—C4122.3 (3)C18—C17—H17119.1
N4—C3—C1110.4 (3)C13—C18—C17118.6 (3)
C4—C3—C1127.3 (3)C13—C18—H18120.7
C3—C4—C5118.8 (3)C17—C18—H18120.7
C3—C4—H4120.6C16—C19—H19A109.5
C5—C4—H4120.6C16—C19—H19B109.5
C6—C5—C4119.2 (3)H19A—C19—H19B109.5
C6—C5—H5120.4C16—C19—H19C109.5
C4—C5—H5120.4H19A—C19—H19C109.5
C5—C6—C7119.4 (3)H19B—C19—H19C109.5
N4—Cu1—N2—C13.3 (2)Cu1—N4—C3—C14.1 (3)
N4i—Cu1—N2—C1176.7 (2)N2—C1—C3—N47.2 (4)
O1—Cu1—N2—C189.3 (2)N1—C1—C3—N4167.7 (3)
N4—Cu1—N2—N3168.0 (3)N2—C1—C3—C4173.9 (3)
N4i—Cu1—N2—N312.0 (3)N1—C1—C3—C411.1 (6)
O1—Cu1—N2—N3106.0 (3)N4—C3—C4—C53.9 (5)
C1—N2—N3—C20.3 (4)C1—C3—C4—C5174.8 (3)
Cu1—N2—N3—C2165.6 (2)C3—C4—C5—C61.4 (6)
N2i—Cu1—N4—C71.2 (3)C4—C5—C6—C71.4 (6)
N2—Cu1—N4—C7178.8 (3)C3—N4—C7—C60.5 (5)
O1—Cu1—N4—C789.4 (3)Cu1—N4—C7—C6179.9 (3)
N2i—Cu1—N4—C3179.3 (2)C5—C6—C7—N41.9 (6)
N2—Cu1—N4—C30.7 (2)C12—N5—C8—C90.4 (5)
O1—Cu1—N4—C391.1 (2)C12—N5—C8—C2174.5 (3)
O2—Cl1—O1—Cu1180.0 (2)N3—C2—C8—N5154.1 (3)
O4—Cl1—O1—Cu159.1 (3)N1—C2—C8—N519.7 (5)
O3—Cl1—O1—Cu158.0 (3)N3—C2—C8—C920.3 (5)
N2i—Cu1—O1—Cl171.3 (2)N1—C2—C8—C9165.9 (3)
N2—Cu1—O1—Cl1108.7 (2)N5—C8—C9—C101.1 (5)
N4—Cu1—O1—Cl1171.2 (2)C2—C8—C9—C10172.8 (3)
N4i—Cu1—O1—Cl18.8 (2)C8—C9—C10—C112.3 (5)
N3—N2—C1—N10.5 (4)C9—C10—C11—C122.0 (6)
Cu1—N2—C1—N1169.15 (19)C8—N5—C12—C110.7 (6)
N3—N2—C1—C3175.5 (3)C10—C11—C12—N50.5 (6)
Cu1—N2—C1—C36.8 (4)C1—N1—C13—C18103.2 (4)
C2—N1—C1—N20.4 (3)C2—N1—C13—C1872.7 (4)
C13—N1—C1—N2176.2 (3)C1—N1—C13—C1475.1 (4)
C2—N1—C1—C3174.9 (3)C2—N1—C13—C14109.0 (4)
C13—N1—C1—C38.4 (5)C18—C13—C14—C150.8 (5)
N2—N3—C2—N10.1 (3)N1—C13—C14—C15177.4 (3)
N2—N3—C2—C8174.8 (3)C13—C14—C15—C160.4 (5)
C1—N1—C2—N30.2 (3)C14—C15—C16—C170.5 (5)
C13—N1—C2—N3176.4 (3)C14—C15—C16—C19179.8 (3)
C1—N1—C2—C8174.3 (3)C15—C16—C17—C181.1 (5)
C13—N1—C2—C89.1 (5)C19—C16—C17—C18179.7 (3)
C7—N4—C3—C43.4 (5)C14—C13—C18—C170.3 (5)
Cu1—N4—C3—C4177.0 (3)N1—C13—C18—C17178.0 (3)
C7—N4—C3—C1175.5 (3)C16—C17—C18—C130.7 (5)
Symmetry code: (i) x, y, z+2.
 

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