Piperazinediium tetra-chloridocadmate monohydrate.

In the title compound, (C(4)H(12)N(2))[CdCl(4)]·H(2)O, the [CdCl(4)](2-) anions adopt a slightly distorted tetra-hedral configuration. In the crystal, O-H⋯Cl hydrogen bonds link the anions and water mol-ecules into corrugated inorganic chains along the b axis which are inter-connected via piperazinediiumN-H⋯O and N-H⋯Cl inter-actions into a three-dimensional framework structure.

Related literature

For common applications of organic–inorganic hybrid mat­erials, see: Kobel & Hanack (1986 ▶); Pierpont & Jung (1994 ▶). For a related structure and discussion of geometrical features, see: Sutherland & Harrison (2009 ▶). For the coordination around the CdII cation, see: El Glaoui et al. (2009 ▶).

Experimental

Crystal data

(C4H12N2)[CdCl4]·H2O

M = 360.38

Monoclinic,

a = 6.6204 (2) Å

b = 12.8772 (3) Å

c = 14.0961 (4) Å

β = 92.1710 (12)°

V = 1200.86 (6) Å3

Z = 4

Mo Kα radiation

μ = 2.67 mm−1

T = 295 K

0.52 × 0.48 × 0.30 mm

Data collection

Nonius KappaCCD diffractometer

Absorption correction: multi-scan (SORTAV; Blessing, 1995 ▶) T min = 0.374, T max = 0.444

8531 measured reflections

3461 independent reflections

2903 reflections with I > 2σ(I)

R int = 0.037

Refinement

R[F 2 > 2σ(F 2)] = 0.033

wR(F 2) = 0.081

S = 1.09

3461 reflections

126 parameters

H atoms treated by a mixture of independent and constrained refinement

Δρmax = 0.78 e Å−3

Δρmin = −1.75 e Å−3

Data collection: Kappa-CCD Server Software (Nonius, 1997 ▶); cell refinement: DENZO-SMN (Otwinowski & Minor, 1997 ▶); data reduction: DENZO-SMN; program(s) used to solve structure: SIR97 (Altomare et al., 1999 ▶); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008 ▶); molecular graphics: ORTEPIII (Burnett & Johnson, 1996 ▶); software used to prepare material for publication: SHELXL97 and WinGX (Farrugia, 1999 ▶).

Crystal structure: contains datablocks global, I. DOI: 10.1107/S1600536811005095/zs2095sup1.cif

Structure factors: contains datablocks I. DOI: 10.1107/S1600536811005095/zs2095Isup2.hkl

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

(C4H12N2)[CdCl4]·H2O	F(000) = 704
Mr = 360.38	Dx = 1.993 Mg m−3
Monoclinic, P21/c	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ybc	Cell parameters from 8531 reflections
a = 6.6204 (2) Å	θ = 2.0–30.0°
b = 12.8772 (3) Å	µ = 2.67 mm−1
c = 14.0961 (4) Å	T = 295 K
β = 92.1710 (12)°	Prismatic, colourless
V = 1200.86 (6) Å3	0.52 × 0.48 × 0.30 mm
Z = 4

Nonius KappaCCD diffractometer	3461 independent reflections
Radiation source: fine-focus sealed tube	2903 reflections with I > 2σ(I)
graphite	Rint = 0.037
φ scans and ω scans	θmax = 30.0°, θmin = 3.1°
Absorption correction: multi-scan (SORTAV; Blessing, 1995)	h = −9→9
Tmin = 0.374, Tmax = 0.444	k = −17→17
8531 measured reflections	l = −19→19

Refinement on F2	Secondary atom site location: difference Fourier map
Least-squares matrix: full	Hydrogen site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.033	H atoms treated by a mixture of independent and constrained refinement
wR(F2) = 0.081	w = 1/[σ2(Fo2) + (0.0389P)2 + 0.4362P] where P = (Fo2 + 2Fc2)/3
S = 1.09	(Δ/σ)max < 0.001
3461 reflections	Δρmax = 0.78 e Å−3
126 parameters	Δρmin = −1.75 e Å−3
0 restraints	Extinction correction: SHELXL97 (Sheldrick, 2008), Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4
Primary atom site location: structure-invariant direct methods	Extinction coefficient: 0.0778 (19)

Geometry. All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds 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	0.02921 (3)	−0.001890 (11)	0.235463 (13)	0.03178 (9)
Cl1	0.07520 (10)	−0.19208 (5)	0.22725 (4)	0.03972 (16)
Cl2	−0.34472 (9)	0.01950 (5)	0.22883 (5)	0.03628 (15)
Cl3	0.17473 (9)	0.05843 (5)	0.38740 (5)	0.03822 (15)
Cl4	0.13421 (9)	0.09489 (5)	0.09660 (5)	0.03906 (16)
N1	0.5582 (3)	0.20385 (16)	0.38723 (15)	0.0312 (4)
N2	0.7142 (3)	0.28658 (16)	0.56419 (15)	0.0321 (4)
C1	0.4546 (4)	0.29108 (19)	0.43473 (18)	0.0358 (5)
H5	0.3509	0.2636	0.4746	0.043*
H6	0.3897	0.3355	0.3871	0.043*
C2	0.6036 (4)	0.35402 (17)	0.49466 (17)	0.0343 (5)
H7	0.6991	0.3875	0.4540	0.041*
H8	0.5322	0.4077	0.5281	0.041*
C3	0.8195 (4)	0.20021 (19)	0.51588 (18)	0.0345 (5)
H9	0.8879	0.1564	0.5629	0.041*
H10	0.9203	0.2285	0.4749	0.041*
C4	0.6703 (4)	0.13687 (17)	0.45821 (17)	0.0318 (5)
H11	0.5752	0.1046	0.4998	0.038*
H12	0.7406	0.0822	0.4255	0.038*
O1W	0.4133 (3)	0.2110 (2)	0.68116 (18)	0.0644 (7)
H1	0.646 (5)	0.232 (2)	0.344 (2)	0.038 (8)*
H2	0.461 (5)	0.168 (3)	0.357 (2)	0.053 (9)*
H3	0.632 (5)	0.255 (2)	0.604 (2)	0.040 (8)*
H4	0.803 (5)	0.319 (2)	0.592 (2)	0.041 (8)*
H1W	0.3888	0.1492	0.6962	0.080*
H2W	0.3114	0.2506	0.6752	0.080*

	U11	U22	U33	U12	U13	U23
Cd1	0.03183 (12)	0.03025 (13)	0.03330 (13)	0.00147 (6)	0.00181 (8)	0.00206 (6)
Cl1	0.0483 (4)	0.0303 (3)	0.0411 (3)	0.0064 (2)	0.0091 (3)	−0.0011 (2)
Cl2	0.0298 (3)	0.0379 (3)	0.0412 (3)	0.0020 (2)	0.0026 (2)	−0.0031 (2)
Cl3	0.0358 (3)	0.0386 (3)	0.0400 (3)	−0.0045 (2)	−0.0036 (2)	−0.0027 (2)
Cl4	0.0327 (3)	0.0419 (3)	0.0433 (3)	0.0050 (2)	0.0105 (2)	0.0109 (3)
N1	0.0336 (11)	0.0330 (10)	0.0270 (10)	−0.0009 (8)	0.0001 (8)	−0.0034 (8)
N2	0.0328 (11)	0.0316 (10)	0.0320 (10)	−0.0065 (8)	0.0030 (8)	−0.0065 (8)
C1	0.0362 (13)	0.0354 (12)	0.0361 (13)	0.0073 (10)	0.0022 (10)	0.0015 (10)
C2	0.0417 (14)	0.0238 (10)	0.0381 (13)	−0.0017 (9)	0.0097 (10)	−0.0025 (9)
C3	0.0304 (12)	0.0330 (11)	0.0397 (13)	0.0019 (9)	−0.0031 (10)	−0.0061 (10)
C4	0.0366 (12)	0.0252 (10)	0.0333 (12)	0.0016 (9)	−0.0009 (9)	−0.0026 (9)
O1W	0.0435 (13)	0.0692 (14)	0.0818 (18)	0.0050 (11)	0.0183 (12)	0.0334 (13)

Cd1—Cl3	2.4418 (6)	C1—C2	1.510 (4)
Cd1—Cl4	2.4435 (6)	C1—H5	0.9700
Cd1—Cl1	2.4712 (6)	C1—H6	0.9700
Cd1—Cl2	2.4891 (7)	C2—H7	0.9700
N1—C1	1.488 (3)	C2—H8	0.9700
N1—C4	1.497 (3)	C3—C4	1.497 (3)
N1—H1	0.93 (3)	C3—H9	0.9700
N1—H2	0.89 (3)	C3—H10	0.9700
N2—C2	1.482 (3)	C4—H11	0.9700
N2—C3	1.491 (3)	C4—H12	0.9700
N2—H3	0.89 (3)	O1W—H1W	0.84
N2—H4	0.81 (3)	O1W—H2W	0.85
Cl3—Cd1—Cl4	115.19 (2)	C2—C1—H6	109.5
Cl3—Cd1—Cl1	108.13 (2)	H5—C1—H6	108.1
Cl4—Cd1—Cl1	115.38 (2)	N2—C2—C1	110.57 (19)
Cl3—Cd1—Cl2	110.89 (2)	N2—C2—H7	109.5
Cl4—Cd1—Cl2	103.07 (2)	C1—C2—H7	109.5
Cl1—Cd1—Cl2	103.42 (2)	N2—C2—H8	109.5
C1—N1—C4	111.06 (18)	C1—C2—H8	109.5
C1—N1—H2	106 (2)	H7—C2—H8	108.1
C4—N1—H2	111 (2)	N2—C3—C4	110.14 (19)
C1—N1—H1	107.8 (18)	N2—C3—H9	109.6
C4—N1—H1	111.2 (19)	C4—C3—H9	109.6
H1—N1—H2	110 (3)	N2—C3—H10	109.6
C2—N2—C3	111.28 (19)	C4—C3—H10	109.6
C2—N2—H3	113 (2)	H9—C3—H10	108.1
C3—N2—H3	104.5 (18)	C3—C4—N1	110.45 (19)
C2—N2—H4	110 (2)	C3—C4—H11	109.6
C3—N2—H4	106 (2)	N1—C4—H11	109.6
H3—N2—H4	112 (3)	C3—C4—H12	109.6
N1—C1—C2	110.8 (2)	N1—C4—H12	109.6
N1—C1—H5	109.5	H11—C4—H12	108.1
C2—C1—H5	109.5	H1W—O1W—H2W	116
N1—C1—H6	109.5

D—H···A	D—H	H···A	D···A	D—H···A
N1—H1···Cl1i	0.93 (3)	2.35 (3)	3.254 (2)	164 (3)
N1—H2···Cl3	0.89 (3)	2.41 (4)	3.155 (2)	141 (3)
N2—H3···O1W	0.89 (3)	1.93 (3)	2.808 (3)	167 (3)
N2—H4···Cl4ii	0.81 (3)	2.46 (3)	3.190 (2)	151 (3)
O1W—H1W···Cl2iii	0.84	2.44	3.267 (3)	168
O1W—H2W···Cl4iv	0.85	2.54	3.304 (2)	150

Table 1

Hydrogen-bond geometry (Å, °)

D—H⋯A	D—H	H⋯A	D⋯A	D—H⋯A
N1—H1⋯Cl1i	0.93 (3)	2.35 (3)	3.254 (2)	164 (3)
N1—H2⋯Cl3	0.89 (3)	2.41 (4)	3.155 (2)	141 (3)
N2—H3⋯O1W	0.89 (3)	1.93 (3)	2.808 (3)	167 (3)
N2—H4⋯Cl4ii	0.81 (3)	2.46 (3)	3.190 (2)	151 (3)
O1W—H1W⋯Cl2iii	0.84	2.44	3.267 (3)	168
O1W—H2W⋯Cl4iv	0.85	2.54	3.304 (2)	150

Symmetry codes: (i) ; (ii) ; (iii) ; (iv) .