metal-organic compounds\(\def\hfill{\hskip 5em}\def\hfil{\hskip 3em}\def\eqno#1{\hfil {#1}}\)

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Bis[4-(di­methyl­amino)pyridinium] tetra­bromidocadmate(II) monohydrate

aDepartment of Chemistry, University of Malaya, 50603 Kuala Lumpur, Malaysia
*Correspondence e-mail: seikweng@um.edu.my

(Received 13 April 2009; accepted 17 April 2009; online 25 April 2009)

The Cd atom in the hydrated title salt, (C7H11N2)2[CdBr4]·H2O, exists in an approximately tetra­hedral coordination geometry, with Br—Cd—Br angles in the range 105.52 (3)–111.50 (3)°. The cation, anion and water mol­ecule inter­act by O—H⋯Br, N—H⋯Br and N—H⋯O hydrogen bonds, forming a linear chain structure running along the a axis.

Related literature

For other tetra­hedral ammonium tetra­bromidocadmates, see: Altermatt et al. (1979[Altermatt, D., Arend, H., Niggli, A. & Petter, W. (1979). Mater. Res. Bull. 14, 1391-1396.]); Battaglia et al. (1991[Battaglia, L. P., Corradi, A. M., Bruni, S., Cariati, F. & Koman, M. (1991). Inorg. Chim. Acta, 187, 141-147.]); Casals et al. (1987[Casals, I., González-Duarte, P., Sola, J., Font-Bardía, M., Solans, J. & Solans, X. (1987). J. Chem. Soc. Dalton Trans. pp. 2391-2395.]); Geselle & Fuess (1994[Geselle, M. & Fuess, H. (1994). Acta Cryst. C50, 1582-1585.]); Ishihara et al. (1998[Ishihara, H., Horiuchi, K., Dou, S.-Q., Gesing, T. M., Buhl, J.-C., Paulus, H. & Fuess, H. (1998). Z. Naturforsch. Teil A, 53, 717-724.]); Krishnan et al. (1991[Krishnan, V. G., Dou, S.-Q., Paulus, H. & Weiss, A. (1991). Ber. Bunsenges. Phys. Chem. 96, 1256-1264.]); Sato et al. (1986[Sato, S., Ikeda, R. & Nakamura, D. (1986). Bull. Chem. Soc. Jpn, 59, 1981-1989.]); Waskowska (1994[Waskowska, A. (1994). Z. Kristallogr. 209, 752-754.]).

[Scheme 1]

Experimental

Crystal data
  • (C7H11N2)2[CdBr4]·H2O

  • Mr = 696.41

  • Triclinic, [P \overline 1]

  • a = 7.8918 (2) Å

  • b = 8.1197 (2) Å

  • c = 17.2719 (4) Å

  • α = 95.481 (1)°

  • β = 99.747 (1)°

  • γ = 96.489 (1)°

  • V = 1076.35 (5) Å3

  • Z = 2

  • Mo Kα radiation

  • μ = 8.45 mm−1

  • T = 100 K

  • 0.25 × 0.25 × 0.25 mm

Data collection
  • Bruker SMART APEX diffractometer

  • Absorption correction: multi-scan (SADABS; Sheldrick, 1996[Sheldrick, G. M. (1996). SADABS. University of Göttingen, Germany.]) Tmin = 0.258, Tmax = 0.431 (expected range = 0.072–0.121)

  • 6014 measured reflections

  • 3711 independent reflections

  • 3255 reflections with I > 2σ(I)

  • Rint = 0.022

Refinement
  • R[F2 > 2σ(F2)] = 0.037

  • wR(F2) = 0.131

  • S = 1.07

  • 3711 reflections

  • 221 parameters

  • H-atom parameters constrained

  • Δρmax = 1.53 e Å−3

  • Δρmin = −1.65 e Å−3

Table 1
Selected bond angles (°)

Br1—Cd1—Br2 109.23 (3)
Br1—Cd1—Br3 109.83 (3)
Br4—Cd1—Br1 111.50 (3)
Br2—Cd1—Br3 105.52 (3)
Br2—Cd1—Br4 110.72 (3)
Br3—Cd1—Br4 109.87 (3)

Table 2
Hydrogen-bond geometry (Å, °)

D—H⋯A D—H H⋯A DA D—H⋯A
O1—H11⋯Br1 0.84 2.83 3.351 (7) 122
O1—H12⋯Br3i 0.84 2.67 3.511 (7) 172
N1—H1⋯Br2 0.88 2.56 3.373 (7) 154
N3—H3⋯O1 0.88 2.36 3.011 (10) 131
Symmetry code: (i) x-1, y, z.

Data collection: APEX2 (Bruker, 2008[Bruker (2008). APEX2 and SAINT. Bruker AXS Inc., Madison, Wisconsin, USA.]); cell refinement: APEX2; data reduction: SAINT (Bruker, 2008[Bruker (2008). APEX2 and SAINT. Bruker AXS Inc., Madison, Wisconsin, USA.]); program(s) used to solve structure: SHELXS97 (Sheldrick, 2008[Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.]); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008[Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.]); molecular graphics: X-SEED (Barbour, 2001[Barbour, L. J. (2001). J. Supramol. Chem. 1, 189-191.]); software used to prepare material for publication: pubCIF (Westrip, 2009[Westrip, S. P. (2009). publCIF. In preparation.]).

Supporting information


Related literature top

For other tetrahedral ammonium tetrabromidocadmates, see: Altermatt et al. (1979); Battaglia et al. (1991); Casals et al. (1987); Geselle & Fuess (1994); Ishihara et al. (1998); Krishnan et al. (1991); Sato et al. (1986); Waskowska (1994).

Experimental top

Cadmium chloride (0.5 g, 2 mmol) dissolved in water (10 ml) and 4-dimethylaminopyridine hydrobromide perbromide (0.8 g, 2 mmol) dissolved in ethanol (80 ml) were mixed and the mixture heated for 1 h. Slow evaporation of the filtrate gave colorless crystals.

Refinement top

Carbon- and nitrogen-bound H atoms were placed in calculated positions (C—H 0.95 to 0.98 Å, N—H 0.88 Å) and were included in the refinement in the riding model approximation, with U(H) fixed at 1.2–1.5U(C). The water H atoms were placed in chemically sensible positions on the basis of hydrogen-bonding interactions, but were not refined.

The final difference Fourier map had a large peak at 1.3 Å from H5 and a deep hole at 0.7 Å from Br1.

Computing details top

Data collection: APEX2 (Bruker, 2008); cell refinement: APEX2 (Bruker, 2008); data reduction: SAINT (Bruker, 2008); program(s) used to solve structure: SHELXS97 (Sheldrick, 2008); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008); molecular graphics: X-SEED (Barbour, 2001); software used to prepare material for publication: pubCIF (Westrip, 2009).

Figures top
[Figure 1] Fig. 1. Thermal ellipsoid plot (Barbour, 2001) of (C7H11N2)2(CdBr4).H2O at the 70% probability level. H atoms are drawn as spheres of arbitrary radius.
Bis[4-(dimethylamino)pyridinium] tetrabromidocadmate(II) monohydrate top
Crystal data top
(C7H11N2)2[CdBr4]·H2OZ = 2
Mr = 696.41F(000) = 664
Triclinic, P1Dx = 2.149 Mg m3
Hall symbol: -P 1Mo Kα radiation, λ = 0.71073 Å
a = 7.8918 (2) ÅCell parameters from 3763 reflections
b = 8.1197 (2) Åθ = 2.4–28.2°
c = 17.2719 (4) ŵ = 8.45 mm1
α = 95.481 (1)°T = 100 K
β = 99.747 (1)°Irregular block, colourless
γ = 96.489 (1)°0.25 × 0.25 × 0.25 mm
V = 1076.35 (5) Å3
Data collection top
Bruker SMART APEX
diffractometer
3711 independent reflections
Radiation source: fine-focus sealed tube3255 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.022
ω scansθmax = 25.0°, θmin = 2.4°
Absorption correction: multi-scan
(SADABS; Sheldrick, 1996)
h = 99
Tmin = 0.258, Tmax = 0.431k = 99
6014 measured reflectionsl = 2020
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)] = 0.037Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.131H-atom parameters constrained
S = 1.07 w = 1/[σ2(Fo2) + (0.0774P)2 + 6.748P]
where P = (Fo2 + 2Fc2)/3
3711 reflections(Δ/σ)max = 0.001
221 parametersΔρmax = 1.53 e Å3
0 restraintsΔρmin = 1.65 e Å3
Crystal data top
(C7H11N2)2[CdBr4]·H2Oγ = 96.489 (1)°
Mr = 696.41V = 1076.35 (5) Å3
Triclinic, P1Z = 2
a = 7.8918 (2) ÅMo Kα radiation
b = 8.1197 (2) ŵ = 8.45 mm1
c = 17.2719 (4) ÅT = 100 K
α = 95.481 (1)°0.25 × 0.25 × 0.25 mm
β = 99.747 (1)°
Data collection top
Bruker SMART APEX
diffractometer
3711 independent reflections
Absorption correction: multi-scan
(SADABS; Sheldrick, 1996)
3255 reflections with I > 2σ(I)
Tmin = 0.258, Tmax = 0.431Rint = 0.022
6014 measured reflections
Refinement top
R[F2 > 2σ(F2)] = 0.0370 restraints
wR(F2) = 0.131H-atom parameters constrained
S = 1.07Δρmax = 1.53 e Å3
3711 reflectionsΔρmin = 1.65 e Å3
221 parameters
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Cd10.56389 (6)0.31451 (6)0.25658 (3)0.01616 (17)
Br10.43625 (10)0.44170 (10)0.37244 (5)0.0256 (2)
Br20.53082 (10)0.50457 (9)0.14316 (5)0.0237 (2)
Br30.89498 (9)0.31530 (10)0.30001 (4)0.0205 (2)
Br40.41821 (9)0.01732 (9)0.20678 (4)0.0209 (2)
O10.1769 (9)0.6316 (8)0.2453 (4)0.0438 (17)
H110.26660.58540.24310.066*
H120.10050.56270.25750.066*
N10.8619 (9)0.3422 (9)0.0770 (4)0.0280 (16)
H10.79740.38120.10950.034*
N21.1657 (8)0.1572 (8)0.0724 (4)0.0187 (13)
N30.2927 (8)0.8098 (8)0.4100 (4)0.0233 (14)
H30.30980.72530.37770.028*
N40.1981 (8)1.1958 (7)0.5626 (3)0.0150 (12)
C10.3353 (10)0.8102 (9)0.4877 (5)0.0210 (16)
H1A0.38950.71970.50700.025*
C20.3061 (9)0.9320 (9)0.5412 (5)0.0199 (16)
H20.33520.92460.59630.024*
C30.2300 (9)1.0730 (9)0.5130 (4)0.0143 (14)
C40.1916 (9)1.0680 (9)0.4308 (5)0.0179 (15)
H40.14141.15790.40890.022*
C50.2228 (9)0.9411 (9)0.3813 (4)0.0197 (15)
H50.19550.94380.32580.024*
C60.2363 (11)1.1943 (10)0.6469 (5)0.0258 (18)
H6A0.18011.09010.66080.039*
H6B0.19281.28930.67290.039*
H6C0.36201.20250.66450.039*
C70.1264 (10)1.3411 (9)0.5317 (5)0.0195 (15)
H7A0.20571.39560.50120.029*
H7B0.11221.42030.57590.029*
H7C0.01341.30430.49750.029*
C81.0058 (10)0.2831 (10)0.1052 (5)0.0249 (17)
H81.03810.28450.16080.030*
C91.1099 (10)0.2201 (10)0.0575 (4)0.0199 (15)
H91.21240.17790.08000.024*
C101.0651 (9)0.2175 (8)0.0254 (4)0.0163 (15)
C110.9084 (10)0.2811 (9)0.0549 (5)0.0221 (17)
H11A0.87090.28040.11020.026*
C120.8130 (10)0.3430 (9)0.0026 (5)0.0245 (17)
H12A0.71000.38770.02200.029*
C131.3311 (10)0.1038 (11)0.0401 (5)0.0274 (18)
H13A1.39380.18700.00310.041*
H13B1.40060.09250.08180.041*
H13C1.31000.00400.01990.041*
C141.1133 (11)0.1373 (10)0.1580 (4)0.0242 (17)
H14A1.19680.07880.18220.036*
H14B1.11000.24740.17660.036*
H14C0.99790.07230.17280.036*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Cd10.0151 (3)0.0170 (3)0.0153 (3)0.0015 (2)0.0019 (2)0.0014 (2)
Br10.0261 (4)0.0246 (4)0.0270 (5)0.0027 (3)0.0108 (3)0.0031 (3)
Br20.0229 (4)0.0236 (4)0.0244 (4)0.0049 (3)0.0000 (3)0.0067 (3)
Br30.0158 (4)0.0304 (4)0.0148 (4)0.0038 (3)0.0021 (3)0.0002 (3)
Br40.0239 (4)0.0184 (4)0.0187 (4)0.0008 (3)0.0038 (3)0.0013 (3)
O10.049 (4)0.037 (4)0.044 (4)0.010 (3)0.004 (3)0.000 (3)
N10.025 (4)0.027 (4)0.034 (4)0.001 (3)0.019 (3)0.005 (3)
N20.020 (3)0.026 (3)0.011 (3)0.002 (3)0.004 (2)0.007 (3)
N30.024 (3)0.024 (3)0.023 (4)0.000 (3)0.010 (3)0.000 (3)
N40.019 (3)0.017 (3)0.009 (3)0.003 (2)0.001 (2)0.004 (2)
C10.022 (4)0.016 (4)0.028 (4)0.004 (3)0.007 (3)0.013 (3)
C20.016 (3)0.019 (4)0.024 (4)0.002 (3)0.003 (3)0.003 (3)
C30.012 (3)0.017 (3)0.013 (4)0.002 (3)0.001 (3)0.012 (3)
C40.011 (3)0.020 (4)0.022 (4)0.001 (3)0.002 (3)0.003 (3)
C50.021 (4)0.023 (4)0.015 (4)0.000 (3)0.007 (3)0.001 (3)
C60.031 (4)0.027 (4)0.017 (4)0.008 (3)0.010 (3)0.006 (3)
C70.023 (4)0.013 (3)0.023 (4)0.006 (3)0.003 (3)0.001 (3)
C80.026 (4)0.026 (4)0.022 (4)0.002 (3)0.009 (3)0.007 (3)
C90.022 (4)0.025 (4)0.012 (4)0.000 (3)0.005 (3)0.001 (3)
C100.019 (4)0.011 (3)0.016 (4)0.006 (3)0.004 (3)0.008 (3)
C110.020 (4)0.021 (4)0.020 (4)0.010 (3)0.005 (3)0.009 (3)
C120.020 (4)0.015 (4)0.037 (5)0.000 (3)0.003 (3)0.005 (3)
C130.022 (4)0.028 (4)0.031 (5)0.002 (3)0.003 (3)0.001 (4)
C140.031 (4)0.028 (4)0.012 (4)0.001 (3)0.003 (3)0.001 (3)
Geometric parameters (Å, º) top
Cd1—Br12.5706 (9)C4—C51.347 (11)
Cd1—Br22.6044 (9)C4—H40.9500
Cd1—Br32.5926 (8)C5—H50.9500
Cd1—Br42.5546 (8)C6—H6A0.9800
O1—H110.8418C6—H6B0.9800
O1—H120.8427C6—H6C0.9800
N1—C81.318 (11)C7—H7A0.9800
N1—C121.364 (11)C7—H7B0.9800
N1—H10.8800C7—H7C0.9800
N2—C101.326 (10)C8—C91.364 (11)
N2—C141.455 (10)C8—H80.9500
N2—C131.460 (10)C9—C101.414 (10)
N3—C11.327 (10)C9—H90.9500
N3—C51.352 (10)C10—C111.427 (11)
N3—H30.8800C11—C121.367 (12)
N4—C31.325 (10)C11—H11A0.9500
N4—C61.438 (10)C12—H12A0.9500
N4—C71.472 (9)C13—H13A0.9800
C1—C21.355 (11)C13—H13B0.9800
C1—H1A0.9500C13—H13C0.9800
C2—C31.439 (10)C14—H14A0.9800
C2—H20.9500C14—H14B0.9800
C3—C41.396 (10)C14—H14C0.9800
Br1—Cd1—Br2109.23 (3)N4—C6—H6C109.5
Br1—Cd1—Br3109.83 (3)H6A—C6—H6C109.5
Br4—Cd1—Br1111.50 (3)H6B—C6—H6C109.5
Br2—Cd1—Br3105.52 (3)N4—C7—H7A109.5
Br2—Cd1—Br4110.72 (3)N4—C7—H7B109.5
Br3—Cd1—Br4109.87 (3)H7A—C7—H7B109.5
H11—O1—H12108.9N4—C7—H7C109.5
C8—N1—C12120.1 (7)H7A—C7—H7C109.5
C8—N1—H1120.0H7B—C7—H7C109.5
C12—N1—H1120.0N1—C8—C9122.4 (8)
C10—N2—C14121.3 (6)N1—C8—H8118.8
C10—N2—C13121.3 (6)C9—C8—H8118.8
C14—N2—C13117.4 (6)C8—C9—C10119.8 (7)
C1—N3—C5119.1 (7)C8—C9—H9120.1
C1—N3—H3120.5C10—C9—H9120.1
C5—N3—H3120.5N2—C10—C9120.4 (7)
C3—N4—C6121.8 (6)N2—C10—C11122.7 (7)
C3—N4—C7120.0 (6)C9—C10—C11116.9 (7)
C6—N4—C7118.2 (6)C12—C11—C10119.1 (7)
N3—C1—C2123.8 (7)C12—C11—H11A120.4
N3—C1—H1A118.1C10—C11—H11A120.4
C2—C1—H1A118.1N1—C12—C11121.6 (7)
C1—C2—C3118.8 (7)N1—C12—H12A119.2
C1—C2—H2120.6C11—C12—H12A119.2
C3—C2—H2120.6N2—C13—H13A109.5
N4—C3—C4123.6 (6)N2—C13—H13B109.5
N4—C3—C2121.4 (6)H13A—C13—H13B109.5
C4—C3—C2114.9 (7)N2—C13—H13C109.5
C5—C4—C3122.9 (7)H13A—C13—H13C109.5
C5—C4—H4118.6H13B—C13—H13C109.5
C3—C4—H4118.6N2—C14—H14A109.5
C4—C5—N3120.5 (7)N2—C14—H14B109.5
C4—C5—H5119.8H14A—C14—H14B109.5
N3—C5—H5119.8N2—C14—H14C109.5
N4—C6—H6A109.5H14A—C14—H14C109.5
N4—C6—H6B109.5H14B—C14—H14C109.5
H6A—C6—H6B109.5
C5—N3—C1—C23.0 (11)C12—N1—C8—C90.5 (12)
N3—C1—C2—C32.3 (11)N1—C8—C9—C100.4 (12)
C6—N4—C3—C4178.6 (7)C14—N2—C10—C9173.5 (7)
C7—N4—C3—C43.1 (10)C13—N2—C10—C94.7 (10)
C6—N4—C3—C20.5 (10)C14—N2—C10—C116.1 (10)
C7—N4—C3—C2177.7 (6)C13—N2—C10—C11175.7 (7)
C1—C2—C3—N4179.9 (7)C8—C9—C10—N2179.7 (7)
C1—C2—C3—C40.6 (10)C8—C9—C10—C110.7 (10)
N4—C3—C4—C5179.1 (7)N2—C10—C11—C12179.2 (7)
C2—C3—C4—C50.1 (10)C9—C10—C11—C121.2 (10)
C3—C4—C5—N30.6 (11)C8—N1—C12—C111.1 (11)
C1—N3—C5—C42.1 (11)C10—C11—C12—N11.4 (11)
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O1—H11···Br10.842.833.351 (7)122
O1—H12···Br3i0.842.673.511 (7)172
N1—H1···Br20.882.563.373 (7)154
N3—H3···O10.882.363.011 (10)131
Symmetry code: (i) x1, y, z.

Experimental details

Crystal data
Chemical formula(C7H11N2)2[CdBr4]·H2O
Mr696.41
Crystal system, space groupTriclinic, P1
Temperature (K)100
a, b, c (Å)7.8918 (2), 8.1197 (2), 17.2719 (4)
α, β, γ (°)95.481 (1), 99.747 (1), 96.489 (1)
V3)1076.35 (5)
Z2
Radiation typeMo Kα
µ (mm1)8.45
Crystal size (mm)0.25 × 0.25 × 0.25
Data collection
DiffractometerBruker SMART APEX
diffractometer
Absorption correctionMulti-scan
(SADABS; Sheldrick, 1996)
Tmin, Tmax0.258, 0.431
No. of measured, independent and
observed [I > 2σ(I)] reflections
6014, 3711, 3255
Rint0.022
(sin θ/λ)max1)0.595
Refinement
R[F2 > 2σ(F2)], wR(F2), S 0.037, 0.131, 1.07
No. of reflections3711
No. of parameters221
H-atom treatmentH-atom parameters constrained
Δρmax, Δρmin (e Å3)1.53, 1.65

Computer programs: APEX2 (Bruker, 2008), SAINT (Bruker, 2008), SHELXS97 (Sheldrick, 2008), SHELXL97 (Sheldrick, 2008), X-SEED (Barbour, 2001), pubCIF (Westrip, 2009).

Selected bond angles (º) top
Br1—Cd1—Br2109.23 (3)Br2—Cd1—Br3105.52 (3)
Br1—Cd1—Br3109.83 (3)Br2—Cd1—Br4110.72 (3)
Br4—Cd1—Br1111.50 (3)Br3—Cd1—Br4109.87 (3)
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O1—H11···Br10.842.833.351 (7)122
O1—H12···Br3i0.842.673.511 (7)172
N1—H1···Br20.882.563.373 (7)154
N3—H3···O10.882.363.011 (10)131
Symmetry code: (i) x1, y, z.
 

Acknowledgements

The authors thank the University of Malaya (grant No. FS339/2008A) for supporting this study.

References

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