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The title compound, {[Cu(C14H14N4)](ClO4)}n, has been synthesized by the hydro­thermal method. The CuI atom, lying on a crystallographic twofold rotation axis, is two-coordinate with a linear geometry. The Cl atom also lies on a crystallographic twofold rotation axis. The structure contains one-dimensional chains and a three-dimensional supra­molecular network is formed via π–π inter­actions.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536807018752/er2025sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536807018752/er2025Isup2.hkl
Contains datablock I

CCDC reference: 647186

Key indicators

  • Single-crystal X-ray study
  • T = 173 K
  • Mean [sigma](C-C) = 0.006 Å
  • Disorder in solvent or counterion
  • R factor = 0.054
  • wR factor = 0.108
  • Data-to-parameter ratio = 14.2

checkCIF/PLATON results

No syntax errors found



Alert level C PLAT152_ALERT_1_C Supplied and Calc Volume s.u. Inconsistent ..... ? PLAT244_ALERT_4_C Low 'Solvent' Ueq as Compared to Neighbors for Cl2 PLAT302_ALERT_4_C Anion/Solvent Disorder ......................... 44.00 Perc. PLAT764_ALERT_4_C Overcomplete CIF Bond List Detected (Rep/Expd) . 1.45 Ratio
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 4 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 0 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 3 ALERT type 4 Improvement, methodology, query or suggestion 0 ALERT type 5 Informative message, check

Computing details top

Data collection: CrystalClear (Rigaku, 2000); cell refinement: CrystalClear; data reduction: CrystalClear; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: SHELXTL (Sheldrick, 2000); software used to prepare material for publication: SHELXTL.

catena-Poly[[copper(I)-µ-1,4-bis(imidazole-1-ylmethyl)benzene-κ2N:N'] perchlorate] top
Crystal data top
[Cu(C14H14N4)](ClO4)F(000) = 816
Mr = 401.28Dx = 1.686 Mg m3
Monoclinic, C2/cMo Kα radiation, λ = 0.71073 Å
Hall symbol: -C 2ycCell parameters from 5981 reflections
a = 15.675 (3) Åθ = 3.4–27.5°
b = 11.791 (3) ŵ = 1.58 mm1
c = 11.316 (4) ÅT = 173 K
β = 130.913 (9)°Prism, white
V = 1580.5 (7) Å30.30 × 0.25 × 0.12 mm
Z = 4
Data collection top
Rigaku Mercury CCD detector
diffractometer
1817 independent reflections
Radiation source: fine-focus sealed tube1447 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.025
Detector resolution: 10 pixels mm-1θmax = 27.5°, θmin = 3.4°
ω scansh = 1920
Absorption correction: multi-scan
(CrystalClear; Rigaku, 2000)
k = 1513
Tmin = 0.684, Tmax = 0.827l = 1412
5981 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)] = 0.054Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.108H-atom parameters constrained
S = 1.00 w = 1/[σ2(Fo2) + (0.0203P)2 + 6.4825P]
where P = (Fo2 + 2Fc2)/3
1817 reflections(Δ/σ)max < 0.001
128 parametersΔρmax = 0.42 e Å3
0 restraintsΔρmin = 0.36 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*/UeqOcc. (<1)
Cu10.00000.03428 (7)0.75000.0706 (3)
Cl20.00000.68238 (12)0.75000.0620 (4)
O10.1182 (8)0.7003 (12)0.6225 (13)0.144 (4)0.50
O20.0340 (8)0.6747 (9)0.6560 (10)0.129 (3)0.50
O30.0335 (9)0.5895 (7)0.8349 (10)0.134 (3)0.50
O40.0540 (10)0.7744 (10)0.8073 (18)0.204 (6)0.50
N10.1010 (2)0.0323 (3)0.7155 (3)0.0546 (7)
N20.2364 (2)0.0240 (2)0.7199 (3)0.0490 (7)
C10.1038 (3)0.1019 (3)0.6214 (4)0.0574 (9)
H10.05460.16430.56350.069*
C20.1820 (3)0.0431 (3)0.7721 (4)0.0544 (9)
H20.19920.10300.84090.065*
C30.1870 (3)0.0683 (3)0.6235 (4)0.0539 (8)
H30.20730.10220.56870.065*
C40.3268 (3)0.0932 (3)0.7520 (4)0.0595 (9)
H4A0.36220.13810.84810.071*
H4B0.38530.04290.77130.071*
C50.2847 (3)0.1731 (3)0.6183 (4)0.0469 (8)
C60.1956 (3)0.2469 (3)0.5576 (4)0.0514 (8)
H60.15760.24520.59700.062*
C70.3388 (3)0.1771 (3)0.5593 (4)0.0504 (8)
H70.40010.12720.59930.060*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Cu10.0670 (5)0.0847 (6)0.0851 (5)0.0000.0608 (4)0.000
Cl20.0673 (9)0.0470 (7)0.0746 (9)0.0000.0477 (8)0.000
O10.086 (6)0.188 (12)0.132 (8)0.023 (7)0.060 (6)0.002 (8)
O20.142 (7)0.168 (9)0.124 (7)0.051 (7)0.108 (6)0.050 (6)
O30.173 (10)0.095 (6)0.156 (8)0.027 (6)0.117 (9)0.062 (5)
O40.162 (13)0.114 (8)0.24 (2)0.087 (8)0.092 (14)0.040 (10)
N10.0553 (17)0.0588 (19)0.0622 (18)0.0100 (15)0.0438 (16)0.0122 (15)
N20.0531 (16)0.0540 (17)0.0508 (16)0.0027 (14)0.0388 (14)0.0071 (14)
C10.059 (2)0.056 (2)0.057 (2)0.0030 (17)0.0379 (19)0.0062 (17)
C20.065 (2)0.054 (2)0.057 (2)0.0065 (18)0.0459 (19)0.0042 (17)
C30.063 (2)0.054 (2)0.056 (2)0.0092 (18)0.0447 (19)0.0069 (17)
C40.052 (2)0.071 (3)0.056 (2)0.0018 (18)0.0355 (19)0.0086 (19)
C50.0442 (17)0.052 (2)0.0439 (17)0.0065 (15)0.0287 (15)0.0018 (15)
C60.0506 (19)0.063 (2)0.0540 (19)0.0036 (17)0.0398 (17)0.0006 (17)
C70.0443 (18)0.056 (2)0.0534 (19)0.0011 (15)0.0330 (16)0.0006 (16)
Geometric parameters (Å, º) top
Cu1—N11.862 (3)N1—C21.321 (5)
Cu1—N1i1.862 (3)N1—C11.368 (5)
Cl2—O41.263 (9)N2—C21.338 (4)
Cl2—O4i1.263 (9)N2—C31.366 (4)
Cl2—O3i1.318 (7)N2—C41.460 (4)
Cl2—O31.318 (7)C1—C31.348 (5)
Cl2—O1i1.435 (10)C1—H10.9500
Cl2—O11.435 (10)C2—H20.9500
Cl2—O21.472 (7)C3—H30.9500
Cl2—O2i1.472 (7)C4—C51.518 (5)
O1—O4i1.166 (13)C4—H4A0.9900
O1—O3i1.692 (15)C4—H4B0.9900
O2—O3i1.510 (12)C5—C71.383 (4)
O3—O3i1.468 (17)C5—C61.386 (5)
O3—O2i1.510 (12)C6—C7ii1.381 (5)
O3—O1i1.692 (15)C6—H60.9500
O4—O1i1.166 (13)C7—C6ii1.381 (5)
O4—O4i1.29 (2)C7—H70.9500
N1—Cu1—N1i178.6 (2)Cl2—O3—O1i55.2 (5)
O4—Cl2—O4i61.6 (13)O3i—O3—O1i97.3 (7)
O4—Cl2—O3i154.3 (10)O2i—O3—O1i85.5 (6)
O4i—Cl2—O3i121.8 (8)O1i—O4—Cl272.3 (8)
O4—Cl2—O3121.8 (8)O1i—O4—O4i131.5 (9)
O4i—Cl2—O3154.3 (9)Cl2—O4—O4i59.2 (7)
O3i—Cl2—O367.7 (9)C2—N1—C1105.7 (3)
O4—Cl2—O1i50.7 (6)C2—N1—Cu1125.8 (3)
O4i—Cl2—O1i112.3 (11)C1—N1—Cu1128.4 (3)
O3i—Cl2—O1i119.4 (8)C2—N2—C3107.1 (3)
O3—Cl2—O1i75.7 (7)C2—N2—C4126.2 (3)
O4—Cl2—O1112.3 (11)C3—N2—C4126.5 (3)
O4i—Cl2—O150.7 (6)C3—C1—N1109.5 (3)
O3i—Cl2—O175.7 (7)C3—C1—H1125.2
O3—Cl2—O1119.4 (8)N1—C1—H1125.2
O1i—Cl2—O1163.1 (11)N1—C2—N2111.1 (3)
O4—Cl2—O289.2 (9)N1—C2—H2124.4
O4i—Cl2—O296.9 (9)N2—C2—H2124.4
O3i—Cl2—O265.3 (5)C1—C3—N2106.5 (3)
O3—Cl2—O2108.4 (6)C1—C3—H3126.8
O1i—Cl2—O284.0 (6)N2—C3—H3126.8
O1—Cl2—O297.1 (6)N2—C4—C5112.4 (3)
O4—Cl2—O2i96.9 (9)N2—C4—H4A109.1
O4i—Cl2—O2i89.2 (9)C5—C4—H4A109.1
O3i—Cl2—O2i108.4 (6)N2—C4—H4B109.1
O3—Cl2—O2i65.3 (5)C5—C4—H4B109.1
O1i—Cl2—O2i97.1 (6)H4A—C4—H4B107.9
O1—Cl2—O2i84.0 (6)C7—C5—C6118.5 (3)
O2—Cl2—O2i172.9 (9)C7—C5—C4119.9 (3)
O4i—O1—Cl257.0 (6)C6—C5—C4121.6 (3)
O4i—O1—O3i102.6 (9)C7ii—C6—C5121.2 (3)
Cl2—O1—O3i49.0 (5)C7ii—C6—H6119.4
Cl2—O2—O3i52.5 (4)C5—C6—H6119.4
Cl2—O3—O3i56.2 (4)C6ii—C7—C5120.4 (3)
Cl2—O3—O2i62.3 (5)C6ii—C7—H7119.8
O3i—O3—O2i99.0 (8)C5—C7—H7119.8
Symmetry codes: (i) x, y, z+3/2; (ii) x+1/2, y1/2, z+1.
 

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