Diaqua-dibromidobis[3-dimethyl-amino-1-(4-pyridyl-κN)prop-2-en-1-one]cadmium(II).

In the title compound, [CdBr(2)(C(10)H(12)N(2)O)(2)(H(2)O)(2)], the Cd(II) ion is located on an inversion center and is six-coordinated by two N atoms [Cd-N = 2.377 (3) Å] from two different 3-dimethyl-amino-1-(4-pyrid-yl)prop-2-en-1-one ligands, two O atoms [Cd-O = 2.355 (2) Å] from two coordinated water mol-ecules and two bromide anions [Cd-Br = 2.6855 (5) Å]. Inter-molecular O-H⋯O hydrogen bonds link the mol-ecules into layers parallel to the bc plane.

Related literature

For general backgroud, see: Bi et al. (2008 ▶); Dong et al. (2008 ▶). For related structures, see: Hu et al. (2003 ▶); Ito et al. (1984 ▶). For details of the synthesis, see Sun et al. (2008 ▶).

Experimental

Crystal data

[CdBr2(C10H12N2O)2(H2O)2]

M = 660.68

Monoclinic,

a = 21.362 (3) Å

b = 8.4360 (9) Å

c = 14.6371 (16) Å

β = 114.456 (3)°

V = 2401.1 (5) Å3

Z = 4

Mo Kα radiation

μ = 4.27 mm−1

T = 273 K

0.2 × 0.2 × 0.2 mm

Data collection

Bruker SMART CCD area-detector diffractometer

Absorption correction: multi-scan (SADABS; Bruker, 2000 ▶) T min = 0.407, T max = 0.424

6227 measured reflections

2356 independent reflections

2085 reflections with I > 2σ(I)

R int = 0.073

Refinement

R[F 2 > 2σ(F 2)] = 0.035

wR(F 2) = 0.090

S = 1.02

2356 reflections

144 parameters

H-atom parameters constrained

Δρmax = 0.62 e Å−3

Δρmin = −0.93 e Å−3

Data collection: SMART (Bruker, 2000 ▶); cell refinement: SAINT (Bruker, 2000 ▶); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 2008 ▶); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008 ▶); molecular graphics: SHELXTL (Sheldrick, 2008 ▶); software used to prepare material for publication: SHELXTL.

Crystal structure: contains datablocks I, global. DOI: 10.1107/S1600536809007028/cv2525sup1.cif

Structure factors: contains datablocks I. DOI: 10.1107/S1600536809007028/cv2525Isup2.hkl

Additional supplementary materials: crystallographic information; 3D view; checkCIF report

[CdBr2(C10H12N2O)2(H2O)2]	F(000) = 1304
Mr = 660.68	Dx = 1.828 Mg m−3
Monoclinic, C2/c	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -C 2yc	Cell parameters from 3328 reflections
a = 21.362 (3) Å	θ = 2.6–27.8°
b = 8.4360 (9) Å	µ = 4.27 mm−1
c = 14.6371 (16) Å	T = 273 K
β = 114.456 (3)°	Block, colourless
V = 2401.1 (5) Å3	0.2 × 0.2 × 0.2 mm
Z = 4

Bruker SMART CCD area-detector diffractometer	2356 independent reflections
Radiation source: fine-focus sealed tube	2085 reflections with I > 2σ(I)
graphite	Rint = 0.073
φ and ω scans	θmax = 26.0°, θmin = 2.1°
Absorption correction: multi-scan (SADABS; Bruker, 2000)	h = −26→25
Tmin = 0.407, Tmax = 0.424	k = −8→10
6227 measured reflections	l = −18→17

Refinement on F2	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.035	Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.090	H-atom parameters constrained
S = 1.01	w = 1/[σ2(Fo2) + (0.0479P)2] where P = (Fo2 + 2Fc2)/3
2356 reflections	(Δ/σ)max < 0.001
144 parameters	Δρmax = 0.62 e Å−3
0 restraints	Δρmin = −0.93 e Å−3

Experimental. The structure was solved by direct methods (Bruker, 2000) and successive difference Fourier syntheses.

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.

	x	y	z	Uiso*/Ueq
Cd1	0.5000	0.5000	0.5000	0.02740 (13)
Br1	0.626658 (19)	0.61470 (5)	0.54529 (3)	0.04254 (15)
C1	0.44435 (18)	0.8564 (4)	0.4098 (2)	0.0332 (8)
H1	0.4561	0.8760	0.4775	0.040*
C2	0.43309 (18)	0.6830 (4)	0.2848 (2)	0.0350 (8)
H2	0.4368	0.5807	0.2639	0.042*
C3	0.42099 (19)	0.9802 (4)	0.3443 (2)	0.0317 (8)
H3	0.4171	1.0810	0.3673	0.038*
C4	0.40298 (16)	0.9534 (4)	0.2423 (2)	0.0270 (7)
C5	0.40919 (18)	0.7997 (4)	0.2139 (2)	0.0341 (8)
H5	0.3971	0.7758	0.1467	0.041*
C6	0.33391 (18)	1.0483 (5)	0.0698 (2)	0.0337 (8)
H6	0.3149	0.9472	0.0558	0.040*
C7	0.38011 (16)	1.0865 (4)	0.1687 (2)	0.0276 (7)
C8	0.2340 (2)	0.9862 (5)	−0.1300 (3)	0.0524 (11)
H8A	0.2646	0.9016	−0.1281	0.079*
H8B	0.1990	0.9969	−0.1970	0.079*
H8C	0.2131	0.9631	−0.0848	0.079*
C9	0.2647 (2)	1.2464 (5)	−0.1787 (3)	0.0423 (9)
H9A	0.2856	1.3452	−0.1492	0.063*
H9B	0.2167	1.2629	−0.2196	0.063*
H9C	0.2866	1.2058	−0.2195	0.063*
C10	0.31637 (17)	1.1583 (4)	−0.0065 (2)	0.0299 (7)
H10	0.3371	1.2575	0.0093	0.036*
N1	0.45139 (14)	0.7084 (3)	0.38242 (19)	0.0311 (6)
N2	0.27261 (15)	1.1335 (4)	−0.1000 (2)	0.0338 (7)
O1	0.40227 (12)	1.2232 (3)	0.19871 (16)	0.0343 (5)
O2	0.50607 (12)	0.3380 (3)	0.37287 (16)	0.0368 (6)
H2A	0.4661	0.3344	0.3253	0.044*
H2B	0.5323	0.3885	0.3525	0.044*

	U11	U22	U33	U12	U13	U23
Cd1	0.0341 (2)	0.0237 (2)	0.02374 (19)	0.00164 (13)	0.01137 (15)	0.00238 (13)
Br1	0.0377 (2)	0.0426 (3)	0.0455 (2)	−0.00547 (16)	0.01541 (19)	0.00457 (17)
C1	0.043 (2)	0.031 (2)	0.0228 (15)	−0.0064 (15)	0.0108 (14)	0.0005 (14)
C2	0.043 (2)	0.0280 (19)	0.0297 (16)	0.0049 (15)	0.0112 (15)	0.0012 (15)
C3	0.043 (2)	0.0242 (19)	0.0264 (16)	−0.0044 (14)	0.0129 (15)	−0.0006 (13)
C4	0.0252 (17)	0.0282 (17)	0.0270 (15)	−0.0016 (13)	0.0102 (13)	0.0032 (14)
C5	0.042 (2)	0.036 (2)	0.0241 (15)	0.0019 (15)	0.0131 (15)	−0.0017 (15)
C6	0.037 (2)	0.0299 (19)	0.0284 (16)	−0.0003 (15)	0.0076 (15)	0.0022 (15)
C7	0.0299 (18)	0.029 (2)	0.0260 (16)	0.0017 (14)	0.0132 (14)	0.0028 (14)
C8	0.058 (3)	0.049 (3)	0.037 (2)	−0.0098 (19)	0.006 (2)	−0.0102 (18)
C9	0.044 (2)	0.051 (2)	0.0299 (17)	0.0098 (18)	0.0135 (16)	0.0129 (17)
C10	0.0322 (18)	0.0291 (18)	0.0275 (15)	0.0002 (14)	0.0115 (14)	−0.0019 (14)
N1	0.0342 (16)	0.0294 (17)	0.0295 (14)	−0.0007 (12)	0.0129 (12)	0.0049 (12)
N2	0.0338 (16)	0.0398 (18)	0.0251 (13)	0.0008 (12)	0.0094 (12)	0.0021 (13)
O1	0.0407 (14)	0.0288 (14)	0.0293 (11)	−0.0061 (10)	0.0105 (11)	0.0017 (10)
O2	0.0361 (13)	0.0434 (15)	0.0304 (12)	−0.0041 (11)	0.0132 (10)	−0.0094 (11)

Cd1—O2i	2.355 (2)	C6—C10	1.379 (5)
Cd1—O2	2.355 (2)	C6—C7	1.411 (4)
Cd1—N1i	2.377 (3)	C6—H6	0.9300
Cd1—N1	2.377 (3)	C7—O1	1.255 (4)
Cd1—Br1i	2.6855 (5)	C8—N2	1.455 (5)
Cd1—Br1	2.6855 (5)	C8—H8A	0.9600
C1—N1	1.339 (4)	C8—H8B	0.9600
C1—C3	1.365 (5)	C8—H8C	0.9600
C1—H1	0.9300	C9—N2	1.449 (4)
C2—N1	1.333 (4)	C9—H9A	0.9600
C2—C5	1.366 (5)	C9—H9B	0.9600
C2—H2	0.9300	C9—H9C	0.9600
C3—C4	1.398 (4)	C10—N2	1.316 (4)
C3—H3	0.9300	C10—H10	0.9300
C4—C5	1.385 (5)	O2—H2A	0.8500
C4—C7	1.491 (4)	O2—H2B	0.8501
C5—H5	0.9300
O2i—Cd1—O2	180.0	C10—C6—C7	121.2 (3)
O2i—Cd1—N1i	90.43 (9)	C10—C6—H6	119.4
O2—Cd1—N1i	89.57 (9)	C7—C6—H6	119.4
O2i—Cd1—N1	89.57 (9)	O1—C7—C6	124.8 (3)
O2—Cd1—N1	90.43 (9)	O1—C7—C4	118.4 (3)
N1i—Cd1—N1	180.00 (11)	C6—C7—C4	116.8 (3)
O2i—Cd1—Br1i	91.41 (6)	N2—C8—H8A	109.5
O2—Cd1—Br1i	88.59 (6)	N2—C8—H8B	109.5
N1i—Cd1—Br1i	90.33 (7)	H8A—C8—H8B	109.5
N1—Cd1—Br1i	89.67 (7)	N2—C8—H8C	109.5
O2i—Cd1—Br1	88.59 (6)	H8A—C8—H8C	109.5
O2—Cd1—Br1	91.41 (6)	H8B—C8—H8C	109.5
N1i—Cd1—Br1	89.67 (7)	N2—C9—H9A	109.5
N1—Cd1—Br1	90.33 (7)	N2—C9—H9B	109.5
Br1i—Cd1—Br1	180.000 (15)	H9A—C9—H9B	109.5
N1—C1—C3	123.8 (3)	N2—C9—H9C	109.5
N1—C1—H1	118.1	H9A—C9—H9C	109.5
C3—C1—H1	118.1	H9B—C9—H9C	109.5
N1—C2—C5	123.3 (3)	N2—C10—C6	125.0 (3)
N1—C2—H2	118.3	N2—C10—H10	117.5
C5—C2—H2	118.3	C6—C10—H10	117.5
C1—C3—C4	119.1 (3)	C2—N1—C1	116.8 (3)
C1—C3—H3	120.5	C2—N1—Cd1	120.2 (2)
C4—C3—H3	120.5	C1—N1—Cd1	122.8 (2)
C5—C4—C3	117.0 (3)	C10—N2—C9	121.4 (3)
C5—C4—C7	122.1 (3)	C10—N2—C8	121.3 (3)
C3—C4—C7	120.9 (3)	C9—N2—C8	117.2 (3)
C2—C5—C4	119.9 (3)	Cd1—O2—H2A	107.7
C2—C5—H5	120.0	Cd1—O2—H2B	104.3
C4—C5—H5	120.0	H2A—O2—H2B	108.3

D—H···A	D—H	H···A	D···A	D—H···A
O2—H2A···O1ii	0.85	2.02	2.770 (3)	147
O2—H2B···O1iii	0.85	2.31	2.751 (4)	113

Table 1

Hydrogen-bond geometry (Å, °)

D—H⋯A	D—H	H⋯A	D⋯A	D—H⋯A
O2—H2A⋯O1i	0.85	2.02	2.770 (3)	147
O2—H2B⋯O1ii	0.85	2.31	2.751 (4)	113

Symmetry codes: (i) ; (ii) .