Download citation
Download citation
link to html
In the title compound, [CuCl2(C4H6N2)3], the Cu ion has a distorted trigonal–bipyramidal geometry of composition CuCl2N3. The Cu atom lies on a mirror plane.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536807007180/wk2050sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536807007180/wk2050Isup2.hkl
Contains datablock I

CCDC reference: 640512

Key indicators

  • Single-crystal X-ray study
  • T = 273 K
  • Mean [sigma](C-C) = 0.005 Å
  • R factor = 0.036
  • wR factor = 0.069
  • Data-to-parameter ratio = 15.2

checkCIF/PLATON results

No syntax errors found



Alert level C PLAT380_ALERT_4_C Check Incorrectly? Oriented X(sp2)-Methyl Moiety C4
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 1 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 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 1 ALERT type 4 Improvement, methodology, query or suggestion 0 ALERT type 5 Informative message, check

Computing details top

Data collection: SMART (Bruker, 2000); cell refinement: SMART; data reduction: SAINT (Bruker, 2000); program(s) used to solve structure: SHELXTL (Bruker, 2000); program(s) used to refine structure: SHELXTL; molecular graphics: SHELXTL; software used to prepare material for publication: SHELXTL.

Dichloridotris(2-methyl-1H-imidazole-κN3)copper(II) top
Crystal data top
[CuCl2(C4H6N2)3]F(000) = 780
Mr = 380.76Dx = 1.559 Mg m3
Orthorhombic, PnmaMo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ac 2nCell parameters from 1756 reflections
a = 14.322 (6) Åθ = 2.8–22.5°
b = 13.320 (5) ŵ = 1.68 mm1
c = 8.504 (3) ÅT = 273 K
V = 1622.4 (11) Å3Disc, green
Z = 40.30 × 0.24 × 0.22 mm
Data collection top
Bruker SMART APEX CCD area-detector
diffractometer
1674 independent reflections
Radiation source: sealed tube1335 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.050
φ and ω scansθmax = 26.0°, θmin = 2.8°
Absorption correction: multi-scan
(SADABS; Bruker, 2000)
h = 1712
Tmin = 0.62, Tmax = 0.69k = 1615
8455 measured reflectionsl = 1010
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)] = 0.036Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.069H-atom parameters constrained
S = 1.07 w = 1/[σ2(Fo2) + (0.0304P)2]
where P = (Fo2 + 2Fc2)/3
1674 reflections(Δ/σ)max < 0.001
110 parametersΔρmax = 0.31 e Å3
0 restraintsΔρmin = 0.44 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
C10.0581 (3)0.75001.0193 (5)0.0410 (9)
H10.01250.75000.94150.049*
C20.0418 (3)0.75001.1753 (5)0.0448 (10)
H20.01610.75001.22480.054*
C30.1925 (3)0.75001.1340 (4)0.0345 (8)
C40.2942 (3)0.75001.1652 (5)0.0617 (14)
H4B0.30560.75001.27640.074*
H4A0.32180.80831.11770.074*
C50.3603 (2)0.5826 (2)0.8531 (4)0.0403 (6)
H50.40990.62300.82220.048*
C60.3678 (2)0.4913 (2)0.9215 (4)0.0508 (8)
H60.42260.45780.94780.061*
C70.2194 (2)0.5282 (2)0.8923 (3)0.0396 (6)
C80.1170 (2)0.5154 (3)0.8970 (4)0.0587 (9)
H8A0.09460.53001.00090.088*
H8B0.10130.44750.87000.088*
H8C0.08840.56050.82320.088*
Cl10.08296 (6)0.75000.61818 (11)0.0374 (2)
Cl20.32057 (6)0.75000.57165 (10)0.0310 (2)
Cu10.22451 (3)0.75000.79142 (5)0.02528 (13)
N10.15285 (19)0.75000.9933 (3)0.0298 (6)
N20.1257 (3)0.75001.2446 (4)0.0446 (8)
H2A0.13530.75001.34440.054*
N30.26652 (15)0.60627 (16)0.8366 (2)0.0319 (5)
N40.27930 (19)0.45841 (18)0.9437 (3)0.0485 (6)
H40.26400.40170.98440.058*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
C10.0320 (19)0.049 (2)0.043 (2)0.0000.0076 (17)0.000
C20.044 (3)0.051 (3)0.039 (2)0.0000.0185 (18)0.000
C30.044 (2)0.041 (2)0.0178 (17)0.0000.0029 (15)0.000
C40.053 (3)0.099 (4)0.033 (2)0.0000.017 (2)0.000
C50.0397 (16)0.0362 (15)0.0451 (16)0.0012 (12)0.0039 (12)0.0039 (13)
C60.058 (2)0.0351 (16)0.0593 (19)0.0075 (14)0.0092 (16)0.0124 (14)
C70.0521 (17)0.0298 (14)0.0369 (15)0.0068 (12)0.0078 (13)0.0000 (11)
C80.053 (2)0.0408 (17)0.082 (3)0.0142 (14)0.0077 (18)0.0089 (17)
Cl10.0352 (5)0.0500 (6)0.0269 (4)0.0000.0015 (4)0.000
Cl20.0398 (5)0.0276 (4)0.0255 (4)0.0000.0081 (3)0.000
Cu10.0320 (2)0.0242 (2)0.0197 (2)0.0000.00242 (16)0.000
N10.0272 (14)0.0374 (17)0.0248 (15)0.0000.0006 (12)0.000
N20.058 (2)0.055 (2)0.0207 (16)0.0000.0091 (15)0.000
N30.0369 (12)0.0275 (11)0.0314 (11)0.0023 (9)0.0041 (9)0.0036 (9)
N40.0679 (17)0.0272 (11)0.0504 (15)0.0006 (11)0.0038 (14)0.0139 (10)
Geometric parameters (Å, º) top
C1—C21.346 (6)C6—H60.9300
C1—N11.375 (5)C7—N31.328 (3)
C1—H10.9300C7—N41.339 (4)
C2—N21.339 (6)C7—C81.477 (4)
C2—H20.9300C8—H8A0.9600
C3—N11.325 (5)C8—H8B0.9600
C3—N21.341 (5)C8—H8C0.9600
C3—C41.480 (6)Cl1—Cu12.5061 (12)
C4—H4B0.9600Cl2—Cu12.3208 (11)
C4—H4A0.9600Cu1—N12.000 (3)
C5—C61.352 (4)Cu1—N3i2.043 (2)
C5—N31.386 (3)Cu1—N32.043 (2)
C5—H50.9300N2—H2A0.8600
C6—N41.354 (4)N4—H40.8600
C2—C1—N1109.2 (4)H8A—C8—H8C109.5
C2—C1—H1125.4H8B—C8—H8C109.5
N1—C1—H1125.4N1—Cu1—N3i89.40 (7)
N2—C2—C1106.1 (4)N1—Cu1—N389.40 (7)
N2—C2—H2126.9N3i—Cu1—N3139.09 (12)
C1—C2—H2126.9N1—Cu1—Cl2174.51 (9)
N1—C3—N2109.1 (3)N3i—Cu1—Cl288.68 (6)
N1—C3—C4125.7 (4)N3—Cu1—Cl288.68 (6)
N2—C3—C4125.2 (4)N1—Cu1—Cl195.14 (9)
C3—C4—H4B110.1N3i—Cu1—Cl1110.42 (6)
C3—C4—H4A109.3N3—Cu1—Cl1110.42 (6)
H4B—C4—H4A110.1Cl2—Cu1—Cl190.35 (5)
C6—C5—N3109.0 (3)C3—N1—C1106.1 (3)
C6—C5—H5125.5C3—N1—Cu1123.7 (2)
N3—C5—H5125.5C1—N1—Cu1130.1 (3)
C5—C6—N4106.0 (3)C2—N2—C3109.4 (3)
C5—C6—H6127.0C2—N2—H2A125.3
N4—C6—H6127.0C3—N2—H2A125.3
N3—C7—N4109.5 (3)C7—N3—C5106.2 (2)
N3—C7—C8127.2 (3)C7—N3—Cu1130.7 (2)
N4—C7—C8123.2 (3)C5—N3—Cu1121.17 (17)
C7—C8—H8A109.5C7—N4—C6109.3 (2)
C7—C8—H8B109.5C7—N4—H4125.3
H8A—C8—H8B109.5C6—N4—H4125.3
C7—C8—H8C109.5
Symmetry code: (i) x, y+3/2, z.
 

Follow Acta Cryst. E
Sign up for e-alerts
Follow Acta Cryst. on Twitter
Follow us on facebook
Sign up for RSS feeds