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The crystal and molecular structure of the monomeric title compound, chloro­tetrakis(2-methyl­imidazole)copper(II) chlor­ide, [CuCl(C4H6N2)4]Cl, is presented, and compared with those of two other closely related monomeric structures. The monomers are similar, but the supramolecular structures are very different. The influence that steric effects might have in determining crystal properties, such as space group symmetry or packing efficiency, is analysed.

Supporting information


Crystallographic Information File (CIF)
Contains datablocks global, I


Structure factor file (CIF format)
Contains datablock I

CCDC reference: 215169

Key indicators

  • Single-crystal X-ray study
  • T = 293 K
  • Mean [sigma](C-C) = 0.008 Å
  • R factor = 0.041
  • wR factor = 0.085
  • Data-to-parameter ratio = 14.0

checkCIF/PLATON results

No syntax errors found

Alert level C PLAT125_ALERT_4_C No _symmetry_space_group_name_Hall Given ....... ? PLAT341_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ... 8 PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 1 C16 H24 Cl Cu N8 PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 2 Cl
Alert level G REFLT03_ALERT_4_G Please check that the estimate of the number of Friedel pairs is correct. If it is not, please give the correct count in the _publ_section_exptl_refinement section of the submitted CIF. From the CIF: _diffrn_reflns_theta_max 25.03 From the CIF: _reflns_number_total 896 Count of symmetry unique reflns 494 Completeness (_total/calc) 181.38% TEST3: Check Friedels for noncentro structure Estimate of Friedel pairs measured 402 Fraction of Friedel pairs measured 0.814 Are heavy atom types Z>Si present yes
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 4 ALERT level C = Check and explain 1 ALERT level G = General alerts; check 0 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 1 ALERT type 3 Indicator that the structure quality may be low 4 ALERT type 4 Improvement, methodology, query or suggestion

Computing details top

Data collection: SMART-NT (Bruker, 2001); cell refinement: SMART-NT; data reduction: SAINT-NT(Bruker, 2001); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: XP in SHELXTL/PC (Sheldrick, 1994); software used to prepare material for publication: SHELXL97.

Chlorotetrakis(2-methylimidazole)copper(II) chloride top
Crystal data top
[CuCl(C4H6N2)4]ClDx = 1.471 Mg m3
Mr = 462.87Mo Kα radiation, λ = 0.71073 Å
Tetragonal, P4ncCell parameters from 134 reflections
a = 9.8106 (12) Åθ = 3.1–22.9°
c = 10.8547 (19) ŵ = 1.32 mm1
V = 1044.7 (3) Å3T = 293 K
Z = 2Plates, blue
F(000) = 4780.16 × 0.12 × 0.06 mm
Data collection top
Bruker SMART CCD area-detector
896 independent reflections
Radiation source: fine-focus sealed tube670 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.072
φ and ω scansθmax = 25.0°, θmin = 2.8°
Absorption correction: multi-scan
[SADABS (Sheldrick, 1996) in SAINT-NT (Bruker, 2000)]
h = 1111
Tmin = 0.83, Tmax = 0.92k = 811
3889 measured reflectionsl = 1211
Refinement top
Refinement on F2Secondary atom site location: difference Fourier map
Least-squares matrix: fullHydrogen site location: inferred from neighbouring sites
R[F2 > 2σ(F2)] = 0.041H-atom parameters constrained
wR(F2) = 0.085 w = 1/[σ2(Fo2) + (0.0382P)2]
where P = (Fo2 + 2Fc2)/3
S = 0.93(Δ/σ)max = 0.004
896 reflectionsΔρmax = 0.57 e Å3
64 parametersΔρmin = 0.33 e Å3
1 restraintAbsolute structure: Flack (1983)
Primary atom site location: structure-invariant direct methodsAbsolute structure parameter: 0.03 (3)
Special details top

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
Cu0.50000.50001.09269 (8)0.0315 (3)
Cl10.50000.50000.8507 (2)0.0489 (7)
Cl20.50000.50001.4710 (3)0.0442 (5)
N10.3846 (3)0.3318 (3)1.1221 (4)0.0322 (10)
C10.4137 (6)0.2365 (5)1.2110 (6)0.0484 (16)
C20.3208 (6)0.1369 (6)1.2097 (7)0.0585 (19)
N20.2334 (4)0.1708 (4)1.1185 (6)0.0558 (14)
C30.2717 (5)0.2890 (4)1.0680 (4)0.0376 (13)
C40.1958 (5)0.3576 (5)0.9678 (7)0.0611 (17)
Atomic displacement parameters (Å2) top
Cu0.0258 (4)0.0258 (4)0.0431 (7)0.0000.0000.000
Cl10.0521 (10)0.0521 (10)0.0425 (17)0.0000.0000.000
Cl20.0382 (7)0.0382 (7)0.0562 (15)0.0000.0000.000
N10.0302 (19)0.0268 (18)0.040 (3)0.0019 (17)0.0052 (19)0.0055 (19)
C10.039 (3)0.044 (3)0.062 (4)0.007 (3)0.003 (3)0.014 (3)
C20.056 (4)0.049 (4)0.071 (5)0.007 (3)0.004 (4)0.027 (4)
N20.039 (2)0.038 (2)0.089 (5)0.017 (2)0.002 (3)0.004 (3)
C30.037 (3)0.033 (3)0.043 (4)0.002 (2)0.000 (2)0.003 (2)
C40.052 (3)0.064 (4)0.068 (5)0.012 (3)0.020 (5)0.005 (5)
Geometric parameters (Å, º) top
Cu—N1i2.027 (3)C2—N21.351 (7)
Cu—N1ii2.027 (3)C2—H2A0.9300
Cu—N12.027 (3)N2—C31.337 (6)
Cu—N1iii2.027 (3)N2—H2B0.8600
Cu—Cl12.627 (3)C3—C41.480 (7)
N1—C31.322 (5)C4—H4A0.9600
N1—C11.374 (6)C4—H4B0.9600
C1—C21.337 (7)C4—H4C0.9600
N1i—Cu—N1ii161.9 (2)C1—C2—N2105.1 (6)
N1i—Cu—N188.58 (4)C1—C2—H2A127.4
N1ii—Cu—N188.58 (4)N2—C2—H2A127.4
N1i—Cu—N1iii88.58 (4)C3—N2—C2109.6 (4)
N1ii—Cu—N1iii88.58 (4)C3—N2—H2B125.2
N1—Cu—N1iii161.9 (2)C2—N2—H2B125.2
N1i—Cu—Cl199.06 (12)N1—C3—N2109.2 (4)
N1ii—Cu—Cl199.06 (12)N1—C3—C4127.2 (4)
N1—Cu—Cl199.06 (12)N2—C3—C4123.7 (5)
N1iii—Cu—Cl199.06 (12)C3—C4—H4A109.5
C3—N1—C1105.7 (4)C3—C4—H4B109.5
C3—N1—Cu131.0 (3)H4A—C4—H4B109.5
C1—N1—Cu123.3 (3)C3—C4—H4C109.5
C2—C1—N1110.4 (6)H4A—C4—H4C109.5
Symmetry codes: (i) y1, x, z; (ii) y, x+1, z; (iii) x1, y+1, z.
Hydrogen-bond geometry (Å, º) top
N2—H2B···Cl2iv0.862.433.258 (5)162
Symmetry code: (iv) x+1/2, y+1/2, z1/2.

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