Buy article online - an online subscription or single-article purchase is required to access this article.
Download citation
Download citation
link to html
In the title compound, [Cd(C27H31N3)Cl2]·CH3CN, the coordination geometry around the five-coordinated CdII atom can be described as distorted trigonal–bipyramidal, formed by two Cl atoms, one pyridine N and two imine N atoms from the bis­(imino­alkyl)pyridine ligand. The dihedral angles between the substituted phenyl rings and the plane formed by the three coordinated N atoms are 90.6 (1) and 86.0 (1)°. C—H...Cl hydrogen bonds link the mol­ecules into a three-dimensional supra­molecular network.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536807043255/hy2081sup1.cif
Contains datablock I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536807043255/hy2081Isup2.hkl
Contains datablock I

CCDC reference: 663580

Key indicators

  • Single-crystal X-ray study
  • T = 295 K
  • Mean [sigma](C-C) = 0.007 Å
  • R factor = 0.042
  • wR factor = 0.091
  • Data-to-parameter ratio = 17.8

checkCIF/PLATON results

No syntax errors found



Alert level C PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ? PLAT153_ALERT_1_C The su's on the Cell Axes are Equal (x 100000) 300 Ang. PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 2.92 Ratio PLAT244_ALERT_4_C Low 'Solvent' Ueq as Compared to Neighbors for C28 PLAT380_ALERT_4_C Check Incorrectly? Oriented X(sp2)-Methyl Moiety C27 PLAT480_ALERT_4_C Long H...A H-Bond Reported H16A .. CL2 .. 2.84 Ang.
Alert level G FORMU01_ALERT_1_G There is a discrepancy between the atom counts in the _chemical_formula_sum and _chemical_formula_moiety. This is usually due to the moiety formula being in the wrong format. Atom count from _chemical_formula_sum: C29 H34 Cd1 Cl2 N4 Atom count from _chemical_formula_moiety:C2 H3 N1 PLAT794_ALERT_5_G Check Predicted Bond Valency for Cd1 (2) 2.11
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 6 ALERT level C = Check and explain 2 ALERT level G = General alerts; check 3 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 1 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 1 ALERT type 5 Informative message, check

Comment top

Luminescent coordination compounds based on pyridine-type ligands have attracted intensive attention due to their potential applications in the areas of sensor technologies and electro-luminescent devices (Tang & Vanslyke, 1987; Wang, 2001). In order to explore potential luminescent complexes of this type, we have reported a series of cadmium complexes derived from bis(iminoalkyl)pyridine ligands (Fan et al., 2004). We report here the crystal structure of the title compound, a new cadmium complex with 2,6-bis[1-(2,4,6-trimethylphenylimino)ethyl]pyridine ligand.

As shown in Fig. 1, the asymmetric unit of the title compound contains one independent complex molecule and a solvated acetonitrile molecule. The central CdII atom is five-coordinated in a distorted trigonal-bipyramidal geometry, defined by two Cl atoms, one pyridine N and two imine N atoms from the bis(iminoalkyl)pyridine ligand. The Cd—N bond lengths [2.306 (3)–2.416 (3) Å] (Table 1) fall into the range of observed values in the similar cadmium complexes (Fan et al., 2004). The dihedral angles between the substituted phenyl rings and the plane formed by three coordinated N atoms are 90.6 (1)° and 86.0 (1)°, respectively.

In the crystal structure, weak intermolecular C—H···Cl hydrogen bonds (Table 2) play an important role to link the molecules into a three-dimensional supramolecular network (Fig.2).

Related literature top

For related literature, see: Fan et al. (2004); Tang & Vanslyke (1987); Wang (2001).

Experimental top

The title complex was synthesized according to the literature procedure (Fan et al., 2004). To a solution of 2,6-diacetylpyridine (2.4 g, 14.7 mmol) in absolute methanol (50 ml) was added 2,4,6-trimethylaniline (6.2 ml, 44.1 mmol). After the addition of several drops of formic acid, the reaction mixture was refluxed for 24 h and then allowed to cool down to room temperature. The crude product precipitated as yellow powder. Pure 2,6-bis[1-(2,4,6-trimethylphenylimino)ethyl]pyridine was obtained in 83% yield (4.8 g). A mixture of this ligand (0.30 g, 0.75 mmol) and CdCl2.2.5H2O (0.17 g, 0.75 mmol) in acetonitrile was stirred at room temperature for 12 h. Evaporation of the solvent gave the crude product as a yellowish powder. Yellowish needle crystals suitable for X-ray diffraction were obtained upon recrystallization from acetonitrile/dichloromethane (2:1 v/v) (yield 84%, 0.39 g).

Refinement top

H atoms were positioned geometrically and refined as riding, with C—H = 0.93Å (CH) and Uiso(H) = 1.2Ueq(C), and with C—H = 0.96Å (CH3) and Uiso(H) = 1.5Ueq(C).

Structure description top

Luminescent coordination compounds based on pyridine-type ligands have attracted intensive attention due to their potential applications in the areas of sensor technologies and electro-luminescent devices (Tang & Vanslyke, 1987; Wang, 2001). In order to explore potential luminescent complexes of this type, we have reported a series of cadmium complexes derived from bis(iminoalkyl)pyridine ligands (Fan et al., 2004). We report here the crystal structure of the title compound, a new cadmium complex with 2,6-bis[1-(2,4,6-trimethylphenylimino)ethyl]pyridine ligand.

As shown in Fig. 1, the asymmetric unit of the title compound contains one independent complex molecule and a solvated acetonitrile molecule. The central CdII atom is five-coordinated in a distorted trigonal-bipyramidal geometry, defined by two Cl atoms, one pyridine N and two imine N atoms from the bis(iminoalkyl)pyridine ligand. The Cd—N bond lengths [2.306 (3)–2.416 (3) Å] (Table 1) fall into the range of observed values in the similar cadmium complexes (Fan et al., 2004). The dihedral angles between the substituted phenyl rings and the plane formed by three coordinated N atoms are 90.6 (1)° and 86.0 (1)°, respectively.

In the crystal structure, weak intermolecular C—H···Cl hydrogen bonds (Table 2) play an important role to link the molecules into a three-dimensional supramolecular network (Fig.2).

For related literature, see: Fan et al. (2004); Tang & Vanslyke (1987); Wang (2001).

Computing details top

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

Figures top
[Figure 1] Fig. 1. Molecular structure of the title compound. Displacement ellipsoids are drawn at the 30% probability level.
[Figure 2] Fig. 2. Packing diagram of the title compound along the b axis. Hydrogen bonds are indicated by dashed lines.
Dichlorido{2,6-bis[1-(2,4,6-trimethylphenylimino)ethyl] pyridine-κ3 N,N',N''}cadmium(II) acetonitrile solvate top
Crystal data top
[Cd(C27H31N3)Cl2]·C2H3NF(000) = 1272
Mr = 621.90Dx = 1.372 Mg m3
Monoclinic, P21/nMo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ynCell parameters from 6108 reflections
a = 14.545 (3) Åθ = 1.7–26.1°
b = 15.074 (3) ŵ = 0.93 mm1
c = 14.758 (3) ÅT = 295 K
β = 111.516 (2)°Needle, yellow
V = 3010.3 (11) Å30.42 × 0.20 × 0.18 mm
Z = 4
Data collection top
Bruker SMART APEX CCD area-detector
diffractometer
5948 independent reflections
Radiation source: fine-focus sealed tube4046 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.086
φ and ω scansθmax = 26.1°, θmin = 1.7°
Absorption correction: multi-scan
(SADABS; Sheldrick, 1996)
h = 1717
Tmin = 0.697, Tmax = 0.851k = 1618
16698 measured reflectionsl = 1815
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) = 0.091H-atom parameters constrained
S = 0.88 w = 1/[σ2(Fo2) + (0.0303P)2]
where P = (Fo2 + 2Fc2)/3
5948 reflections(Δ/σ)max = 0.009
334 parametersΔρmax = 0.69 e Å3
0 restraintsΔρmin = 0.39 e Å3
Crystal data top
[Cd(C27H31N3)Cl2]·C2H3NV = 3010.3 (11) Å3
Mr = 621.90Z = 4
Monoclinic, P21/nMo Kα radiation
a = 14.545 (3) ŵ = 0.93 mm1
b = 15.074 (3) ÅT = 295 K
c = 14.758 (3) Å0.42 × 0.20 × 0.18 mm
β = 111.516 (2)°
Data collection top
Bruker SMART APEX CCD area-detector
diffractometer
5948 independent reflections
Absorption correction: multi-scan
(SADABS; Sheldrick, 1996)
4046 reflections with I > 2σ(I)
Tmin = 0.697, Tmax = 0.851Rint = 0.086
16698 measured reflections
Refinement top
R[F2 > 2σ(F2)] = 0.0420 restraints
wR(F2) = 0.091H-atom parameters constrained
S = 0.88Δρmax = 0.69 e Å3
5948 reflectionsΔρmin = 0.39 e Å3
334 parameters
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Cd10.749428 (18)0.180077 (17)0.306446 (18)0.04833 (11)
Cl10.57035 (7)0.16398 (7)0.23566 (9)0.0755 (3)
Cl20.84039 (7)0.04834 (7)0.29937 (8)0.0713 (3)
N10.76671 (19)0.18576 (18)0.4751 (2)0.0456 (7)
N20.81540 (19)0.31434 (18)0.3745 (2)0.0466 (7)
N30.7892 (2)0.2711 (2)0.1911 (2)0.0529 (7)
N40.6107 (4)0.4175 (3)0.5283 (5)0.1161 (18)
C10.7983 (2)0.2586 (2)0.5210 (2)0.0468 (9)
C20.8220 (2)0.3328 (2)0.4650 (3)0.0475 (9)
C30.8523 (3)0.4155 (3)0.5056 (3)0.0644 (11)
H30.85800.42780.56920.077*
C40.8738 (3)0.4796 (3)0.4492 (3)0.0695 (12)
H40.89110.53660.47360.083*
C50.8697 (3)0.4589 (2)0.3582 (3)0.0645 (11)
H50.88780.50060.32140.077*
C60.8381 (2)0.3750 (2)0.3204 (3)0.0508 (9)
C70.8266 (3)0.3479 (3)0.2199 (3)0.0547 (10)
C80.8127 (3)0.2753 (3)0.6248 (3)0.0652 (11)
H8A0.79820.22210.65290.098*
H8B0.76920.32190.62840.098*
H8C0.88000.29240.66010.098*
C90.8587 (3)0.4115 (3)0.1586 (3)0.0799 (13)
H9A0.85440.38290.09910.120*
H9B0.92580.42940.19370.120*
H9C0.81660.46270.14400.120*
C100.7476 (2)0.1111 (2)0.5263 (2)0.0453 (8)
C110.8242 (3)0.0495 (3)0.5670 (3)0.0547 (10)
C120.8031 (3)0.0242 (3)0.6125 (3)0.0657 (11)
H120.85300.06550.64070.079*
C130.7121 (3)0.0390 (3)0.6178 (3)0.0653 (11)
C140.6400 (3)0.0233 (3)0.5782 (3)0.0611 (10)
H140.57830.01460.58240.073*
C150.6555 (3)0.0993 (2)0.5317 (3)0.0525 (9)
C160.9252 (3)0.0656 (3)0.5663 (3)0.0762 (13)
H16A0.96590.01460.59200.114*
H16B0.95370.11650.60570.114*
H16C0.92080.07610.50070.114*
C170.6943 (4)0.1210 (3)0.6687 (4)0.1025 (17)
H17A0.64430.10870.69490.154*
H17B0.75450.13740.72060.154*
H17C0.67300.16890.62280.154*
C180.5753 (3)0.1681 (3)0.4925 (3)0.0726 (12)
H18A0.59610.22250.52780.109*
H18B0.51600.14740.49980.109*
H18C0.56280.17810.42470.109*
C190.7759 (3)0.2367 (2)0.0965 (3)0.0545 (9)
C200.6847 (3)0.2440 (3)0.0224 (3)0.0680 (11)
C210.6716 (4)0.2024 (3)0.0655 (3)0.0825 (14)
H210.61040.20650.11600.099*
C220.7456 (5)0.1553 (3)0.0807 (4)0.0856 (15)
C230.8366 (4)0.1519 (3)0.0054 (4)0.0835 (14)
H230.88800.12160.01500.100*
C240.8540 (3)0.1918 (3)0.0835 (3)0.0681 (11)
C250.6026 (3)0.2975 (3)0.0350 (3)0.0898 (15)
H25A0.58230.27000.08330.135*
H25B0.54750.30000.02580.135*
H25C0.62560.35650.05550.135*
C260.7284 (5)0.1099 (4)0.1777 (4)0.132 (2)
H26A0.66750.07720.19760.198*
H26B0.78200.07010.17070.198*
H26C0.72470.15390.22600.198*
C270.9545 (3)0.1863 (3)0.1635 (4)0.0876 (15)
H27A0.99810.15250.14120.131*
H27B0.94880.15780.21940.131*
H27C0.98070.24490.18080.131*
C280.5801 (5)0.4177 (4)0.4466 (6)0.098 (2)
C290.5408 (5)0.4164 (5)0.3409 (5)0.156 (3)
H29A0.52940.35610.31850.234*
H29B0.58740.44340.31720.234*
H29C0.47970.44870.31710.234*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Cd10.05459 (18)0.04431 (16)0.04645 (17)0.00312 (13)0.01896 (13)0.00318 (12)
Cl10.0547 (6)0.0804 (8)0.0827 (8)0.0069 (5)0.0148 (5)0.0143 (6)
Cl20.0732 (7)0.0640 (7)0.0751 (8)0.0229 (5)0.0252 (6)0.0017 (5)
N10.0445 (16)0.0469 (17)0.0471 (18)0.0001 (14)0.0189 (14)0.0005 (14)
N20.0485 (17)0.0431 (16)0.0477 (19)0.0003 (14)0.0169 (14)0.0012 (14)
N30.0654 (19)0.053 (2)0.0445 (19)0.0105 (16)0.0254 (15)0.0009 (14)
N40.109 (4)0.097 (4)0.147 (5)0.001 (3)0.052 (4)0.015 (4)
C10.043 (2)0.059 (2)0.038 (2)0.0008 (17)0.0146 (16)0.0017 (17)
C20.046 (2)0.050 (2)0.044 (2)0.0054 (16)0.0139 (17)0.0056 (17)
C30.078 (3)0.061 (3)0.054 (3)0.013 (2)0.025 (2)0.014 (2)
C40.087 (3)0.050 (2)0.067 (3)0.016 (2)0.023 (2)0.011 (2)
C50.079 (3)0.046 (2)0.070 (3)0.007 (2)0.028 (2)0.006 (2)
C60.055 (2)0.048 (2)0.052 (2)0.0065 (18)0.0226 (19)0.0077 (18)
C70.059 (2)0.052 (2)0.057 (3)0.0104 (19)0.026 (2)0.0110 (18)
C80.071 (3)0.078 (3)0.048 (2)0.013 (2)0.023 (2)0.008 (2)
C90.120 (4)0.062 (3)0.073 (3)0.008 (3)0.053 (3)0.010 (2)
C100.050 (2)0.049 (2)0.038 (2)0.0051 (17)0.0179 (17)0.0026 (15)
C110.061 (2)0.063 (3)0.041 (2)0.005 (2)0.0196 (19)0.0036 (18)
C120.085 (3)0.062 (3)0.046 (3)0.014 (2)0.019 (2)0.0099 (19)
C130.086 (3)0.065 (3)0.048 (3)0.011 (2)0.028 (2)0.002 (2)
C140.072 (3)0.067 (3)0.054 (3)0.017 (2)0.034 (2)0.008 (2)
C150.056 (2)0.052 (2)0.054 (2)0.0070 (19)0.0249 (19)0.0075 (18)
C160.063 (3)0.098 (4)0.067 (3)0.018 (2)0.024 (2)0.019 (2)
C170.134 (4)0.084 (4)0.095 (4)0.012 (3)0.049 (3)0.033 (3)
C180.060 (3)0.073 (3)0.094 (4)0.001 (2)0.040 (2)0.003 (2)
C190.072 (3)0.056 (2)0.043 (2)0.011 (2)0.031 (2)0.0057 (18)
C200.087 (3)0.064 (3)0.054 (3)0.013 (2)0.027 (2)0.006 (2)
C210.109 (4)0.082 (3)0.046 (3)0.004 (3)0.016 (3)0.008 (2)
C220.139 (5)0.069 (3)0.061 (3)0.011 (3)0.051 (3)0.003 (2)
C230.123 (4)0.072 (3)0.079 (4)0.026 (3)0.065 (3)0.008 (3)
C240.094 (3)0.061 (3)0.062 (3)0.016 (2)0.044 (3)0.011 (2)
C250.094 (3)0.106 (4)0.065 (3)0.036 (3)0.024 (3)0.011 (3)
C260.222 (7)0.123 (5)0.065 (4)0.012 (4)0.069 (4)0.024 (3)
C270.077 (3)0.102 (4)0.096 (4)0.025 (3)0.047 (3)0.019 (3)
C280.093 (4)0.072 (3)0.144 (6)0.005 (3)0.060 (5)0.023 (4)
C290.188 (7)0.158 (7)0.131 (7)0.002 (5)0.069 (5)0.037 (5)
Geometric parameters (Å, º) top
Cd1—N22.306 (3)C14—C151.396 (5)
Cd1—N12.410 (3)C14—H140.9300
Cd1—Cl22.4097 (10)C15—C181.507 (5)
Cd1—N32.416 (3)C16—H16A0.9600
Cd1—Cl12.4369 (11)C16—H16B0.9600
N1—C11.284 (4)C16—H16C0.9600
N1—C101.438 (4)C17—H17A0.9600
N2—C61.332 (4)C17—H17B0.9600
N2—C21.332 (4)C17—H17C0.9600
N3—C71.284 (4)C18—H18A0.9600
N3—C191.434 (4)C18—H18B0.9600
N4—C281.123 (7)C18—H18C0.9600
C1—C81.490 (5)C19—C201.380 (5)
C1—C21.504 (5)C19—C241.395 (5)
C2—C31.385 (5)C20—C211.390 (6)
C3—C41.383 (5)C20—C251.507 (5)
C3—H30.9300C21—C221.374 (6)
C4—C51.358 (5)C21—H210.9300
C4—H40.9300C22—C231.383 (6)
C5—C61.391 (5)C22—C261.523 (6)
C5—H50.9300C23—C241.380 (6)
C6—C71.488 (5)C23—H230.9300
C7—C91.505 (5)C24—C271.507 (6)
C8—H8A0.9600C25—H25A0.9600
C8—H8B0.9600C25—H25B0.9600
C8—H8C0.9600C25—H25C0.9600
C9—H9A0.9600C26—H26A0.9600
C9—H9B0.9600C26—H26B0.9600
C9—H9C0.9600C26—H26C0.9600
C10—C151.382 (4)C27—H27A0.9600
C10—C111.405 (5)C27—H27B0.9600
C11—C121.389 (5)C27—H27C0.9600
C11—C161.493 (5)C28—C291.451 (8)
C12—C131.373 (5)C29—H29A0.9600
C12—H120.9300C29—H29B0.9600
C13—C141.369 (5)C29—H29C0.9600
C13—C171.517 (5)
N2—Cd1—N169.50 (10)C15—C14—H14118.8
N2—Cd1—Cl2126.50 (7)C10—C15—C14117.9 (4)
N1—Cd1—Cl2102.89 (7)C10—C15—C18121.2 (3)
N2—Cd1—N368.88 (10)C14—C15—C18120.8 (3)
N1—Cd1—N3138.28 (10)C11—C16—H16A109.5
Cl2—Cd1—N399.21 (7)C11—C16—H16B109.5
N2—Cd1—Cl1118.86 (7)H16A—C16—H16B109.5
N1—Cd1—Cl197.85 (7)C11—C16—H16C109.5
Cl2—Cd1—Cl1114.64 (4)H16A—C16—H16C109.5
N3—Cd1—Cl1104.43 (7)H16B—C16—H16C109.5
C1—N1—C10119.5 (3)C13—C17—H17A109.5
C1—N1—Cd1117.2 (2)C13—C17—H17B109.5
C10—N1—Cd1123.2 (2)H17A—C17—H17B109.5
C6—N2—C2121.0 (3)C13—C17—H17C109.5
C6—N2—Cd1119.8 (2)H17A—C17—H17C109.5
C2—N2—Cd1119.0 (2)H17B—C17—H17C109.5
C7—N3—C19122.6 (3)C15—C18—H18A109.5
C7—N3—Cd1117.4 (2)C15—C18—H18B109.5
C19—N3—Cd1120.0 (2)H18A—C18—H18B109.5
N1—C1—C8125.1 (3)C15—C18—H18C109.5
N1—C1—C2117.1 (3)H18A—C18—H18C109.5
C8—C1—C2117.8 (3)H18B—C18—H18C109.5
N2—C2—C3121.1 (3)C20—C19—C24121.7 (4)
N2—C2—C1116.7 (3)C20—C19—N3119.3 (3)
C3—C2—C1122.1 (3)C24—C19—N3118.9 (3)
C4—C3—C2118.3 (4)C19—C20—C21117.8 (4)
C4—C3—H3120.8C19—C20—C25121.3 (4)
C2—C3—H3120.8C21—C20—C25120.9 (4)
C5—C4—C3119.8 (4)C22—C21—C20122.5 (4)
C5—C4—H4120.1C22—C21—H21118.7
C3—C4—H4120.1C20—C21—H21118.7
C4—C5—C6119.5 (4)C21—C22—C23117.7 (4)
C4—C5—H5120.2C21—C22—C26121.1 (5)
C6—C5—H5120.2C23—C22—C26121.2 (5)
N2—C6—C5120.1 (4)C24—C23—C22122.3 (4)
N2—C6—C7116.6 (3)C24—C23—H23118.8
C5—C6—C7123.3 (3)C22—C23—H23118.8
N3—C7—C6117.2 (3)C23—C24—C19117.9 (4)
N3—C7—C9124.2 (4)C23—C24—C27120.5 (4)
C6—C7—C9118.6 (4)C19—C24—C27121.6 (4)
C1—C8—H8A109.5C20—C25—H25A109.5
C1—C8—H8B109.5C20—C25—H25B109.5
H8A—C8—H8B109.5H25A—C25—H25B109.5
C1—C8—H8C109.5C20—C25—H25C109.5
H8A—C8—H8C109.5H25A—C25—H25C109.5
H8B—C8—H8C109.5H25B—C25—H25C109.5
C7—C9—H9A109.5C22—C26—H26A109.5
C7—C9—H9B109.5C22—C26—H26B109.5
H9A—C9—H9B109.5H26A—C26—H26B109.5
C7—C9—H9C109.5C22—C26—H26C109.5
H9A—C9—H9C109.5H26A—C26—H26C109.5
H9B—C9—H9C109.5H26B—C26—H26C109.5
C15—C10—C11121.6 (3)C24—C27—H27A109.5
C15—C10—N1120.6 (3)C24—C27—H27B109.5
C11—C10—N1117.8 (3)H27A—C27—H27B109.5
C12—C11—C10117.1 (3)C24—C27—H27C109.5
C12—C11—C16121.7 (4)H27A—C27—H27C109.5
C10—C11—C16121.2 (3)H27B—C27—H27C109.5
C13—C12—C11123.0 (4)N4—C28—C29179.0 (7)
C13—C12—H12118.5C28—C29—H29A109.5
C11—C12—H12118.5C28—C29—H29B109.5
C14—C13—C12117.9 (4)H29A—C29—H29B109.5
C14—C13—C17121.9 (4)C28—C29—H29C109.5
C12—C13—C17120.2 (4)H29A—C29—H29C109.5
C13—C14—C15122.5 (4)H29B—C29—H29C109.5
C13—C14—H14118.8
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
C8—H8C···Cl1i0.962.663.614 (4)172
C16—H16A···Cl2ii0.962.843.681 (4)146
C16—H16C···Cl20.962.803.680 (4)153
C29—H29B···Cl2iii0.962.813.721 (6)159
C5—H5···Cl1iii0.932.743.622 (4)158
Symmetry codes: (i) x+1/2, y+1/2, z+1/2; (ii) x+2, y, z+1; (iii) x+3/2, y+1/2, z+1/2.

Experimental details

Crystal data
Chemical formula[Cd(C27H31N3)Cl2]·C2H3N
Mr621.90
Crystal system, space groupMonoclinic, P21/n
Temperature (K)295
a, b, c (Å)14.545 (3), 15.074 (3), 14.758 (3)
β (°) 111.516 (2)
V3)3010.3 (11)
Z4
Radiation typeMo Kα
µ (mm1)0.93
Crystal size (mm)0.42 × 0.20 × 0.18
Data collection
DiffractometerBruker SMART APEX CCD area-detector
Absorption correctionMulti-scan
(SADABS; Sheldrick, 1996)
Tmin, Tmax0.697, 0.851
No. of measured, independent and
observed [I > 2σ(I)] reflections
16698, 5948, 4046
Rint0.086
(sin θ/λ)max1)0.618
Refinement
R[F2 > 2σ(F2)], wR(F2), S 0.042, 0.091, 0.88
No. of reflections5948
No. of parameters334
H-atom treatmentH-atom parameters constrained
Δρmax, Δρmin (e Å3)0.69, 0.39

Computer programs: SMART (Bruker, 2001), SAINT (Bruker, 2001), SHELXS97 (Sheldrick, 1997), SHELXL97 (Sheldrick, 1997), SHELXTL (Bruker, 2001).

Selected geometric parameters (Å, º) top
Cd1—N22.306 (3)Cd1—N32.416 (3)
Cd1—N12.410 (3)Cd1—Cl12.4369 (11)
Cd1—Cl22.4097 (10)
N2—Cd1—N169.50 (10)Cl2—Cd1—N399.21 (7)
N2—Cd1—Cl2126.50 (7)N2—Cd1—Cl1118.86 (7)
N1—Cd1—Cl2102.89 (7)N1—Cd1—Cl197.85 (7)
N2—Cd1—N368.88 (10)Cl2—Cd1—Cl1114.64 (4)
N1—Cd1—N3138.28 (10)N3—Cd1—Cl1104.43 (7)
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
C8—H8C···Cl1i0.962.663.614 (4)172
C16—H16A···Cl2ii0.962.843.681 (4)146
C16—H16C···Cl20.962.803.680 (4)153
C29—H29B···Cl2iii0.962.813.721 (6)159
C5—H5···Cl1iii0.932.743.622 (4)158
Symmetry codes: (i) x+1/2, y+1/2, z+1/2; (ii) x+2, y, z+1; (iii) x+3/2, y+1/2, z+1/2.
 

Subscribe to Acta Crystallographica Section E: Crystallographic Communications

The full text of this article is available to subscribers to the journal.

If you have already registered and are using a computer listed in your registration details, please email support@iucr.org for assistance.

Buy online

You may purchase this article in PDF and/or HTML formats. For purchasers in the European Community who do not have a VAT number, VAT will be added at the local rate. Payments to the IUCr are handled by WorldPay, who will accept payment by credit card in several currencies. To purchase the article, please complete the form below (fields marked * are required), and then click on `Continue'.
E-mail address* 
Repeat e-mail address* 
(for error checking) 

Format*   PDF (US $40)
   HTML (US $40)
   PDF+HTML (US $50)
In order for VAT to be shown for your country javascript needs to be enabled.

VAT number 
(non-UK EC countries only) 
Country* 
 

Terms and conditions of use
Contact us

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