Di-μ-chlorido-dichlorido-bis{8-[2-(di-methyl-amino)-ethyl-amino]-quinoline}dicadmium monohydrate.

The title complex, [Cd2Cl4(C13H17N3)2]·H2O, is centrosymmetic and contains two Cd(2+) ions bridged by two Cl(-) ions, leading to a strictly planar Cd2Cl2 core. Each Cd(2+) ion is further coordinated by an additional Cl(-) ion and three N atoms of a tridentate 8-[2-(di-methyl-amino)-ethyl-amino]-quinoline ligand in the form of a considerably distorted octa-hedron for the overall coordination sphere. A lattice water mol-ecule is located on a twofold rotation axis and links pairs of complexes through N-H⋯O and O-H⋯Cl hydrogen bonds.

Related literature

For background to N-containing ligands including quinoline derivatives, see: Chaudhuri et al. (2007 ▶); Kizirian (2008 ▶); Miodragovic et al. (2008 ▶); Puviarasan et al. (2004 ▶); Singh et al. (2008 ▶); Van Asselt & Elsevier (1994 ▶); Zhang et al. (2009 ▶). For the synthetic procedure, see: Amoroso et al. (2009 ▶); Hartshorn & Baird (1946 ▶).

Experimental

Crystal data

[Cd2Cl4(C13H17N3)2]·H2O

M = 815.21

Monoclinic,

a = 20.7162 (3) Å

b = 10.1590 (2) Å

c = 15.5574 (3) Å

β = 107.315 (1)°

V = 3125.77 (10) Å3

Z = 4

Mo Kα radiation

μ = 1.73 mm−1

T = 150 K

0.22 × 0.22 × 0.20 mm

Data collection

Nonius KappaCCD diffractometer

Absorption correction: multi-scan (DENZO and SCALEPACK; Otwinowski & Minor, 1997 ▶) T min = 0.702, T max = 0.723

7231 measured reflections

4216 independent reflections

3946 reflections with I > 2σ(I)

R int = 0.016

Refinement

R[F 2 > 2σ(F 2)] = 0.021

wR(F 2) = 0.053

S = 1.06

4216 reflections

183 parameters

H atoms treated by a mixture of independent and constrained refinement

Δρmax = 0.51 e Å−3

Δρmin = −0.72 e Å−3

Data collection: COLLECT (Nonius, 2000 ▶); cell refinement: SCALEPACK (Otwinowski & Minor, 1997 ▶); data reduction: DENZO (Otwinowski & Minor, 1997 ▶) and SCALEPACK; program(s) used to solve structure: SIR92 (Altomare et al., 1994 ▶); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008 ▶); molecular graphics: ORTEP-3 for Windows (Farrugia, 2012 ▶) and Mercury (Macrae et al., 2006 ▶); software used to prepare material for publication: WinGX (Farrugia, 2012 ▶) and ACD/Chemsketch (Advanced Chemistry Development, 2008 ▶).

Crystal structure: contains datablock(s) I, New_Global_Publ_Block. DOI: 10.1107/S160053681302206X/wm2762sup1.cif

Structure factors: contains datablock(s) I. DOI: 10.1107/S160053681302206X/wm2762Isup2.hkl

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

[Cd2Cl4(C13H17N3)2]·H2O	F(000) = 1624
Mr = 815.21	Dx = 1.732 Mg m−3
Monoclinic, C2/c	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -C 2yc	Cell parameters from 3946 reflections
a = 20.7162 (3) Å	θ = 3.6–30.1°
b = 10.1590 (2) Å	µ = 1.73 mm−1
c = 15.5574 (3) Å	T = 150 K
β = 107.315 (1)°	Block, colourless
V = 3125.77 (10) Å3	0.22 × 0.22 × 0.20 mm
Z = 4

Nonius KappaCCD diffractometer	3946 reflections with I > 2σ(I)
CCD slices, ω and phi scans	Rint = 0.016
Absorption correction: multi-scan (DENZO and SCALEPACK; Otwinowski & Minor, 1997)	θmax = 30.1°, θmin = 3.6°
Tmin = 0.702, Tmax = 0.723	h = −27→29
7231 measured reflections	k = −13→12
4216 independent reflections	l = −20→20

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)] = 0.021	Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.053	H atoms treated by a mixture of independent and constrained refinement
S = 1.06	w = 1/[σ2(Fo2) + (0.0199P)2 + 4.8395P] where P = (Fo2 + 2Fc2)/3
4216 reflections	(Δ/σ)max = 0.008
183 parameters	Δρmax = 0.51 e Å−3
0 restraints	Δρmin = −0.72 e Å−3

Geometry. All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell s.u.'s are taken into account individually in the estimation of s.u.'s in distances, angles and torsion angles; correlations between s.u.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell s.u.'s is used for estimating s.u.'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 > 2σ(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
C1	0.12451 (10)	0.41925 (18)	0.06077 (13)	0.0253 (4)
H1	0.1339	0.4087	0.0050	0.030*
C2	0.12079 (11)	0.54785 (19)	0.09262 (14)	0.0303 (4)
H2	0.1289	0.6218	0.0599	0.036*
C3	0.10534 (10)	0.56478 (19)	0.17143 (14)	0.0258 (4)
H3	0.1006	0.6509	0.1926	0.031*
C4	0.09641 (8)	0.45336 (18)	0.22120 (12)	0.0199 (3)
C5	0.10348 (8)	0.32726 (17)	0.18565 (11)	0.0167 (3)
C6	0.09650 (8)	0.21255 (17)	0.23430 (11)	0.0174 (3)
C7	0.08071 (9)	0.22509 (19)	0.31363 (12)	0.0215 (3)
H7	0.0759	0.1485	0.3462	0.026*
C8	0.07154 (9)	0.3509 (2)	0.34740 (12)	0.0249 (4)
H8	0.0595	0.3577	0.4016	0.030*
C9	0.07972 (9)	0.46252 (19)	0.30298 (12)	0.0233 (4)
H9	0.0742	0.5464	0.3269	0.028*
C10	0.17837 (9)	0.04031 (19)	0.24198 (12)	0.0226 (3)
H10A	0.1810	−0.0031	0.2999	0.027*
H10B	0.2091	0.1173	0.2550	0.027*
C11	0.20163 (9)	−0.05516 (18)	0.18250 (13)	0.0224 (3)
H11A	0.2484	−0.0834	0.2140	0.027*
H11B	0.1724	−0.1342	0.1723	0.027*
C12	0.21395 (10)	−0.1006 (2)	0.03647 (15)	0.0289 (4)
H12A	0.2588	−0.1381	0.0652	0.043*
H12B	0.2129	−0.0623	−0.0217	0.043*
H12C	0.1797	−0.1700	0.0271	0.043*
C13	0.24979 (9)	0.10901 (19)	0.10403 (15)	0.0259 (4)
H13A	0.2404	0.1794	0.1417	0.039*
H13B	0.2470	0.1442	0.0444	0.039*
H13C	0.2953	0.0740	0.1322	0.039*
N1	0.11566 (7)	0.31225 (14)	0.10437 (10)	0.0184 (3)
N2	0.10774 (7)	0.08637 (14)	0.19907 (10)	0.0176 (3)
H2A	0.0780	0.0256	0.2111	0.021*
N3	0.19961 (7)	0.00256 (15)	0.09472 (10)	0.0191 (3)
Cl1	−0.04043 (2)	0.14862 (4)	−0.01821 (3)	0.01998 (9)
Cl2	0.11929 (2)	0.17411 (5)	−0.10028 (3)	0.02352 (9)
Cd1	0.088388 (5)	0.096714 (11)	0.037735 (7)	0.01464 (5)
O1	0.0000	−0.0595 (2)	0.2500	0.0243 (4)
H1O	−0.0257 (15)	−0.110 (3)	0.209 (2)	0.050 (8)*

	U11	U22	U33	U12	U13	U23
C1	0.0340 (10)	0.0211 (9)	0.0220 (9)	−0.0026 (7)	0.0102 (7)	0.0035 (7)
C2	0.0416 (11)	0.0174 (9)	0.0299 (10)	−0.0025 (8)	0.0078 (8)	0.0049 (8)
C3	0.0274 (9)	0.0161 (8)	0.0301 (10)	0.0012 (7)	0.0025 (7)	−0.0012 (7)
C4	0.0157 (7)	0.0201 (8)	0.0213 (8)	−0.0023 (6)	0.0016 (6)	−0.0034 (7)
C5	0.0123 (7)	0.0187 (8)	0.0176 (8)	−0.0018 (6)	0.0022 (6)	−0.0005 (6)
C6	0.0132 (7)	0.0188 (8)	0.0194 (8)	−0.0042 (6)	0.0036 (6)	−0.0024 (6)
C7	0.0205 (8)	0.0258 (9)	0.0180 (8)	−0.0053 (7)	0.0053 (6)	−0.0014 (7)
C8	0.0222 (9)	0.0329 (10)	0.0197 (8)	−0.0049 (7)	0.0065 (7)	−0.0080 (7)
C9	0.0206 (8)	0.0241 (9)	0.0237 (8)	−0.0019 (7)	0.0043 (6)	−0.0090 (7)
C10	0.0212 (8)	0.0249 (9)	0.0200 (8)	0.0021 (7)	0.0036 (6)	0.0059 (7)
C11	0.0198 (8)	0.0190 (8)	0.0277 (9)	0.0033 (6)	0.0061 (7)	0.0064 (7)
C12	0.0234 (9)	0.0287 (10)	0.0373 (11)	0.0049 (7)	0.0133 (8)	−0.0030 (8)
C13	0.0146 (8)	0.0265 (9)	0.0354 (11)	−0.0024 (7)	0.0055 (7)	0.0075 (8)
N1	0.0198 (7)	0.0167 (7)	0.0185 (7)	−0.0018 (5)	0.0056 (5)	0.0009 (5)
N2	0.0170 (7)	0.0161 (7)	0.0204 (7)	−0.0025 (5)	0.0066 (5)	0.0002 (5)
N3	0.0159 (6)	0.0185 (7)	0.0239 (7)	−0.0006 (5)	0.0072 (5)	0.0019 (6)
Cl1	0.01501 (17)	0.01287 (18)	0.0307 (2)	0.00086 (13)	0.00476 (15)	−0.00112 (15)
Cl2	0.0249 (2)	0.0277 (2)	0.01924 (19)	−0.00542 (16)	0.00846 (16)	0.00022 (16)
Cd1	0.01324 (7)	0.01439 (7)	0.01632 (7)	−0.00110 (4)	0.00444 (5)	−0.00040 (4)
O1	0.0240 (9)	0.0220 (9)	0.0242 (9)	0.000	0.0028 (7)	0.000

C1—N1	1.323 (2)	C10—H10B	0.9900
C1—C2	1.408 (3)	C11—N3	1.475 (2)
C1—H1	0.9500	C11—H11A	0.9900
C2—C3	1.367 (3)	C11—H11B	0.9900
C2—H2	0.9500	C12—N3	1.472 (2)
C3—C4	1.414 (3)	C12—H12A	0.9800
C3—H3	0.9500	C12—H12B	0.9800
C4—C9	1.417 (3)	C12—H12C	0.9800
C4—C5	1.420 (2)	C13—N3	1.477 (2)
C5—N1	1.369 (2)	C13—H13A	0.9800
C5—C6	1.420 (2)	C13—H13B	0.9800
C6—C7	1.374 (2)	C13—H13C	0.9800
C6—N2	1.440 (2)	N1—Cd1	2.4166 (15)
C7—C8	1.416 (3)	N2—Cd1	2.4234 (15)
C7—H7	0.9500	N2—H2A	0.9300
C8—C9	1.365 (3)	N3—Cd1	2.4070 (14)
C8—H8	0.9500	Cl1—Cd1	2.6028 (4)
C9—H9	0.9500	Cl1—Cd1i	2.6667 (4)
C10—N2	1.491 (2)	Cl2—Cd1	2.5410 (4)
C10—C11	1.515 (3)	Cd1—Cl1i	2.6667 (4)
C10—H10A	0.9900	O1—H1O	0.87 (3)
N1—C1—C2	123.49 (18)	H12A—C12—H12B	109.5
N1—C1—H1	118.3	N3—C12—H12C	109.5
C2—C1—H1	118.3	H12A—C12—H12C	109.5
C3—C2—C1	118.98 (18)	H12B—C12—H12C	109.5
C3—C2—H2	120.5	N3—C13—H13A	109.5
C1—C2—H2	120.5	N3—C13—H13B	109.5
C2—C3—C4	119.60 (17)	H13A—C13—H13B	109.5
C2—C3—H3	120.2	N3—C13—H13C	109.5
C4—C3—H3	120.2	H13A—C13—H13C	109.5
C3—C4—C9	123.05 (17)	H13B—C13—H13C	109.5
C3—C4—C5	117.60 (16)	C1—N1—C5	118.28 (15)
C9—C4—C5	119.33 (17)	C1—N1—Cd1	125.10 (12)
N1—C5—C4	121.92 (15)	C5—N1—Cd1	114.41 (11)
N1—C5—C6	118.47 (15)	C6—N2—C10	110.93 (14)
C4—C5—C6	119.60 (16)	C6—N2—Cd1	111.09 (10)
C7—C6—C5	119.48 (16)	C10—N2—Cd1	108.36 (10)
C7—C6—N2	122.22 (16)	C6—N2—H2A	108.8
C5—C6—N2	118.29 (15)	C10—N2—H2A	108.8
C6—C7—C8	120.74 (17)	Cd1—N2—H2A	108.8
C6—C7—H7	119.6	C12—N3—C11	109.36 (15)
C8—C7—H7	119.6	C12—N3—C13	108.44 (15)
C9—C8—C7	120.77 (17)	C11—N3—C13	112.03 (14)
C9—C8—H8	119.6	C12—N3—Cd1	113.73 (11)
C7—C8—H8	119.6	C11—N3—Cd1	105.02 (10)
C8—C9—C4	120.02 (17)	C13—N3—Cd1	108.29 (11)
C8—C9—H9	120.0	Cd1—Cl1—Cd1i	99.142 (13)
C4—C9—H9	120.0	N3—Cd1—N1	97.25 (5)
N2—C10—C11	112.06 (14)	N3—Cd1—N2	75.88 (5)
N2—C10—H10A	109.2	N1—Cd1—N2	69.48 (5)
C11—C10—H10A	109.2	N3—Cd1—Cl2	88.85 (4)
N2—C10—H10B	109.2	N1—Cd1—Cl2	89.81 (4)
C11—C10—H10B	109.2	N2—Cd1—Cl2	152.01 (4)
H10A—C10—H10B	107.9	N3—Cd1—Cl1	167.81 (4)
N3—C11—C10	112.61 (14)	N1—Cd1—Cl1	92.60 (4)
N3—C11—H11A	109.1	N2—Cd1—Cl1	101.08 (4)
C10—C11—H11A	109.1	Cl2—Cd1—Cl1	98.388 (14)
N3—C11—H11B	109.1	N3—Cd1—Cl1i	87.36 (4)
C10—C11—H11B	109.1	N1—Cd1—Cl1i	158.02 (4)
H11A—C11—H11B	107.8	N2—Cd1—Cl1i	91.07 (3)
N3—C12—H12A	109.5	Cl2—Cd1—Cl1i	111.836 (14)
N3—C12—H12B	109.5	Cl1—Cd1—Cl1i	80.858 (13)

D—H···A	D—H	H···A	D···A	D—H···A
N2—H2A···O1	0.93	2.08	2.9765 (17)	163
O1—H1O···Cl2i	0.87 (3)	2.26 (3)	3.0758 (9)	158 (3)

Table 1

Hydrogen-bond geometry (Å, °)

D—H⋯A	D—H	H⋯A	D⋯A	D—H⋯A
N2—H2A⋯O1	0.93	2.08	2.9765 (17)	163
O1—H1O⋯Cl2i	0.87 (3)	2.26 (3)	3.0758 (9)	158 (3)

Symmetry code: (i) .