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The title compound, [CuCl2(C5H8N2)2], has been synthesized as part of a project aimed at the synthesis and characterization of scorpionate ligands with cyano substituents. The structure shows the Cu ion coordinated by two 3,5-dimethyl­pyrazole ligands and two chloride ligands in a tetrahedral coordination geometry.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536805009621/bv6012sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536805009621/bv6012Isup2.hkl
Contains datablock I

CCDC reference: 271828

Key indicators

  • Single-crystal X-ray study
  • T = 150 K
  • Mean [sigma](C-C) = 0.009 Å
  • R factor = 0.067
  • wR factor = 0.211
  • Data-to-parameter ratio = 16.5

checkCIF/PLATON results

No syntax errors found



Alert level B PLAT027_ALERT_3_B _diffrn_reflns_theta_full (too) Low ............ 24.98 Deg.
Alert level C ABSTM02_ALERT_3_C The ratio of expected to reported Tmax/Tmin(RR') is < 0.90 Tmin and Tmax reported: 0.449 0.696 Tmin' and Tmax expected: 0.574 0.696 RR' = 0.782 Please check that your absorption correction is appropriate. PLAT061_ALERT_3_C Tmax/Tmin Range Test RR' too Large ............. 0.77 PLAT125_ALERT_4_C No _symmetry_space_group_name_Hall Given ....... ? PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X) Cu - Cl1 .. 7.03 su PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X) Cu - Cl2 .. 5.86 su PLAT341_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ... 9 PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........ 16
0 ALERT level A = In general: serious problem 1 ALERT level B = Potentially serious problem 7 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 4 ALERT type 3 Indicator that the structure quality may be low 2 ALERT type 4 Improvement, methodology, query or suggestion

Computing details top

Data collection: CAD-4 EXPRESS (Enraf–Nonius, 1994); cell refinement: CAD-4 EXPRESS; data reduction: XCAD4 (Harms & Wocadlo, 1995); program(s) used to solve structure: SIR92 (Altomare et al., 1993); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEP-3 for Windows (Farrugia, 1997); software used to prepare material for publication: WinGX (Farrugia, 1999).

Dichlorobis(3,5-dimethylpyrazole)copper(II) top
Crystal data top
[CuCl2(C5H8N2)2]F(000) = 1336
Mr = 326.71Dx = 1.461 Mg m3
Monoclinic, C2/cMo Kα radiation, λ = 0.71073 Å
a = 15.023 (6) ÅCell parameters from 24 reflections
b = 8.270 (7) Åθ = 10–12°
c = 24.038 (7) ŵ = 1.82 mm1
β = 96.03 (3)°T = 150 K
V = 2970 (3) Å3Prism, blue
Z = 80.3 × 0.2 × 0.2 mm
Data collection top
Enraf–Nonius CAD-4
diffractometer
Rint = 0.076
non–profiled ω/2θ scansθmax = 25.0°, θmin = 1.7°
Absorption correction: psi scan
(North et al., 1968)
h = 017
Tmin = 0.449, Tmax = 0.696k = 09
2697 measured reflectionsl = 2828
2607 independent reflections3 standard reflections every 60 min
1907 reflections with I > 2σ(I) intensity decay: 2%
Refinement top
Refinement on F20 restraints
Least-squares matrix: fullH-atom parameters constrained
R[F2 > 2σ(F2)] = 0.067 w = 1/[σ2(Fo2) + (0.1478P)2 + 1.1566P]
where P = (Fo2 + 2Fc2)/3
wR(F2) = 0.211(Δ/σ)max = 0.001
S = 1.07Δρmax = 0.93 e Å3
2607 reflectionsΔρmin = 1.14 e Å3
158 parameters
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.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Cu0.88335 (5)0.22234 (10)0.12178 (3)0.0513 (3)
Cl20.82529 (14)0.0906 (2)0.04530 (7)0.0725 (6)
Cl11.00026 (11)0.1103 (2)0.17329 (7)0.0704 (6)
N20.8222 (3)0.2496 (6)0.23562 (19)0.0494 (12)
H0040.87320.21530.25050.059*
N10.7991 (3)0.2608 (6)0.17996 (18)0.0442 (11)
N40.8810 (4)0.4772 (7)0.03617 (19)0.0551 (13)
H0060.85730.40850.01210.066*
N30.9060 (3)0.4415 (6)0.09000 (19)0.0493 (12)
C30.7151 (4)0.3173 (7)0.1744 (2)0.0485 (14)
C80.9396 (4)0.5776 (8)0.1128 (2)0.0527 (14)
C10.7560 (4)0.2983 (8)0.2648 (3)0.0545 (15)
C20.6873 (4)0.3403 (8)0.2265 (3)0.0552 (15)
H0110.63150.37790.23410.066*
C70.9338 (5)0.6988 (8)0.0725 (3)0.0611 (17)
H0120.95190.80580.07780.073*
C60.8970 (4)0.6317 (8)0.0242 (3)0.0562 (15)
C100.9738 (6)0.5851 (9)0.1735 (3)0.075 (2)
H01A0.92940.54260.19550.113*
H01B0.98640.69540.1840.113*
H01C1.02750.52210.180.113*
C50.6677 (5)0.3453 (11)0.1176 (3)0.075 (2)
H01D0.70830.39240.09390.113*
H01E0.61820.41730.12030.113*
H01F0.64590.24410.1020.113*
C90.8743 (6)0.6994 (10)0.0335 (3)0.079 (2)
H01G0.8660.61230.05990.119*
H01H0.92220.76760.04280.119*
H01I0.82010.76140.03450.119*
C40.7682 (6)0.3006 (12)0.3274 (3)0.084 (3)
H01J0.71970.24330.34160.127*
H01K0.76870.41050.34030.127*
H01L0.82380.24960.34050.127*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Cu0.0528 (5)0.0514 (5)0.0472 (5)0.0073 (3)0.0068 (3)0.0021 (3)
Cl20.0966 (13)0.0534 (10)0.0600 (10)0.0120 (9)0.0275 (9)0.0164 (8)
Cl10.0584 (10)0.0875 (13)0.0601 (10)0.0322 (9)0.0177 (7)0.0074 (9)
N20.050 (3)0.053 (3)0.042 (3)0.006 (2)0.009 (2)0.003 (2)
N10.044 (3)0.049 (3)0.038 (2)0.006 (2)0.0026 (19)0.003 (2)
N40.070 (3)0.058 (3)0.034 (2)0.002 (3)0.005 (2)0.004 (2)
N30.055 (3)0.051 (3)0.039 (2)0.000 (2)0.007 (2)0.002 (2)
C30.046 (3)0.046 (3)0.052 (3)0.008 (3)0.000 (2)0.002 (3)
C80.055 (3)0.053 (4)0.047 (3)0.005 (3)0.006 (3)0.005 (3)
C10.056 (4)0.056 (4)0.051 (3)0.005 (3)0.004 (3)0.003 (3)
C20.046 (3)0.061 (4)0.058 (4)0.013 (3)0.004 (3)0.004 (3)
C70.068 (4)0.049 (4)0.063 (4)0.000 (3)0.007 (3)0.005 (3)
C60.058 (4)0.059 (4)0.050 (3)0.000 (3)0.002 (3)0.010 (3)
C100.097 (6)0.064 (4)0.058 (4)0.009 (4)0.025 (4)0.006 (3)
C50.059 (4)0.108 (6)0.056 (4)0.035 (4)0.008 (3)0.009 (4)
C90.095 (6)0.086 (6)0.056 (4)0.008 (4)0.003 (4)0.020 (4)
C40.089 (6)0.111 (7)0.051 (4)0.020 (5)0.002 (4)0.006 (4)
Geometric parameters (Å, º) top
Cu—N12.007 (5)C1—C41.498 (8)
Cu—N32.010 (5)C2—H0110.93
Cu—Cl22.2340 (18)C7—C61.353 (9)
Cu—Cl12.2404 (18)C7—H0120.93
N2—C11.336 (8)C6—C91.500 (9)
N2—N11.350 (6)C10—H01A0.96
N2—H0040.86C10—H01B0.96
N1—C31.340 (7)C10—H01C0.96
N4—C61.338 (9)C5—H01D0.96
N4—N31.342 (6)C5—H01E0.96
N4—H0060.86C5—H01F0.96
N3—C81.328 (8)C9—H01G0.96
C3—C21.375 (8)C9—H01H0.96
C3—C51.489 (8)C9—H01I0.96
C8—C71.391 (9)C4—H01J0.96
C8—C101.496 (8)C4—H01K0.96
C1—C21.355 (8)C4—H01L0.96
N1—Cu—N3105.5 (2)C6—C7—C8107.0 (6)
N1—Cu—Cl2115.49 (15)C6—C7—H012126.5
N3—Cu—Cl2101.20 (15)C8—C7—H012126.5
N1—Cu—Cl1101.26 (14)N4—C6—C7105.9 (5)
N3—Cu—Cl1115.39 (15)N4—C6—C9121.8 (6)
Cl2—Cu—Cl1117.95 (8)C7—C6—C9132.3 (7)
C1—N2—N1111.8 (5)C8—C10—H01A109.5
C1—N2—H004124.1C8—C10—H01B109.5
N1—N2—H004124.1H01A—C10—H01B109.5
C3—N1—N2105.3 (4)C8—C10—H01C109.5
C3—N1—Cu129.9 (4)H01A—C10—H01C109.5
N2—N1—Cu124.4 (4)H01B—C10—H01C109.5
C6—N4—N3112.3 (5)C3—C5—H01D109.5
C6—N4—H006123.9C3—C5—H01E109.5
N3—N4—H006123.9H01D—C5—H01E109.5
C8—N3—N4105.6 (5)C3—C5—H01F109.5
C8—N3—Cu132.8 (4)H01D—C5—H01F109.5
N4—N3—Cu121.5 (4)H01E—C5—H01F109.5
N1—C3—C2109.3 (5)C6—C9—H01G109.5
N1—C3—C5120.1 (5)C6—C9—H01H109.5
C2—C3—C5130.7 (6)H01G—C9—H01H109.5
N3—C8—C7109.3 (5)C6—C9—H01I109.5
N3—C8—C10121.0 (6)H01G—C9—H01I109.5
C7—C8—C10129.7 (6)H01H—C9—H01I109.5
N2—C1—C2106.1 (5)C1—C4—H01J109.5
N2—C1—C4120.8 (6)C1—C4—H01K109.5
C2—C1—C4133.1 (6)H01J—C4—H01K109.5
C1—C2—C3107.5 (5)C1—C4—H01L109.5
C1—C2—H011126.3H01J—C4—H01L109.5
C3—C2—H011126.3H01K—C4—H01L109.5
 

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