Poly[1-carboxy­methyl-3-methyl­imid­azolium [aquadi-μ3-chlorido-di-μ2-chlorido-chloridodicadmate(II)]]

Shi, X.; Zhang, J.; Ying, T.-K.; Zhao, G.-L.

doi:10.1107/S1600536807033508

Poly[1-carboxymethyl-3-methylimidazolium [aquadi-μ₃-chlorido-di-μ₂-chlorido-chloridodicadmate(II)]]

X. Shi, J. Zhang, T.-K. Ying and G.-L. Zhao

The title compound, {(C₆H₉N₂O₂)[Cd₂Cl₅(H₂O)]}_n, consists of 1-methyl-3-carboxymethylimidazole cations and infinite one-dimensional polymeric inorganic chains of {[Cd₂Cl₅(H₂O)]⁻}_n running along the a axis. The imidazole-ring cations form one-dimensional chains adjacent to the inorganic chains via π–π stacking interactions (π–π distance = 3.736 Å).

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Supporting information

	Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536807033508/rk2025sup1.cif Contains datablocks I, global
	Structure factor file (CIF format) https://doi.org/10.1107/S1600536807033508/rk2025Isup2.hkl Contains datablock I

CCDC reference: 657588

checkCIF report

Key indicators

Single-crystal X-ray study
T = 296 K
Mean (C-C) = 0.004 Å
R factor = 0.021
wR factor = 0.056
Data-to-parameter ratio = 21.1

checkCIF/PLATON results

No syntax errors found



Alert level B
PLAT029_ALERT_3_B _diffrn_measured_fraction_theta_full Low .......       0.94

Alert level C
REFLT03_ALERT_3_C  Reflection count < 95% complete
           From the CIF: _diffrn_reflns_theta_max           27.78
           From the CIF: _diffrn_reflns_theta_full          27.78
           From the CIF: _reflns_number_total               3446
           TEST2: Reflns within _diffrn_reflns_theta_max
           Count of symmetry unique reflns         3645
           Completeness (_total/calc)             94.54%
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical .          ?
PLAT380_ALERT_4_C Check Incorrectly? Oriented X(sp2)-Methyl Moiety         C6
PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........          2
PLAT764_ALERT_4_C Overcomplete CIF Bond List Detected (Rep/Expd) .       1.23 Ratio

Alert level G
PLAT794_ALERT_5_G Check Predicted Bond Valency for Cd1         (2)       1.97
PLAT794_ALERT_5_G Check Predicted Bond Valency for Cd2         (2)       1.90

   0 ALERT level A = In general: serious problem
   1 ALERT level B = Potentially serious problem
   6 ALERT level C = Check and explain
   2 ALERT level G = General alerts; check

   2 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   0 ALERT type 2 Indicator that the structure model may be wrong or deficient
   2 ALERT type 3 Indicator that the structure quality may be low
   3 ALERT type 4 Improvement, methodology, query or suggestion
   2 ALERT type 5 Informative message, check

Comment top

In recent years, there has been an increasing interest in the coordination chemistry of cadmium due to the increased recognition of it's role in biological organisms and molecular-based materials (Jian et al., 2006). Here, we report a novel one-dimensional Cd string complex (I), which contains one [Cd₂Cl₅(H₂O)]^- anion and one 1-methyl-3-carboxymethylimidazole cation in the asymmetric unit, (Fig.1).

The inorganic chain is formed by two paralleled chains of corner-sharing [Cd₂Cl₂] quadrangular, which are displaced by half distance of Cd1—Cd2 and connected by tridentate bridging chlorine atoms. In the crystal structure, two independent cadmium atoms are present, which are connected by a bidentate and a tridentate bridging chlorine atom. The six-coordination is completed on the Cd(1) atom by a tridentate bridging chlorine atom and a coordinated water molecule, while on the Cd(2) atom by a tridentate bridging and a terminal chlorine atom. In each one of paralled chains, the terminal atoms (chlorine atom and water molecule) are in cis-position to each other, but in trans-position to the terminal atoms in the other paralled chain.

Each Cd atom shows a distorted octahedral geometry, gives rise to a polymeric linear chain of edge-sharing octahedra running along the a axis. Cd—C1 distances vary according to the different bonding mode of the C1 atoms; their values normally increasing in the order terminal < dibridged < tribridged, which are in agreement with the compound repoted by Corradi (Corradi et al., 1993).

Imidazole cations form one-dimensional chains next to the inorganic chain via π-π stacking interactions. Furthermore, there are O–H···Cl and O–H···O intermolecule hydrogen bond involving coordinated water O1w atom and terminate Cl atom, as well as carboxyl O1 atom and carboxyl O2 atom (see table), which stabilize the three-dimensional network.

Related literature top

For related literature, see: Corrad et al. (1993); Jian et al. (2006).

Experimental top

A mixture of CdCl₂ (1 mmol), 1-methyl-3-carboxymethylimidazole ion liquid (1 mmol) and water (20 ml) was sealed in a 25 ml Teflon-lined stainless steel reactor and heated at 393 K for 48 h. A colourless solution was obtained after cooling the reaction to room temperature, colourless single crystals were obtained after two weeks.

Structure description top

For related literature, see: Corrad et al. (1993); Jian et al. (2006).

Computing details top

Data collection: SMART (Bruker, 2004); cell refinement: SAINT (Bruker, 2004); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: SHELXTL (Bruker, 2002); software used to prepare material for publication: SHELXL97.

Figures top

Fig. 1. A view of the molecule of (I) showing the atom-labelling scheme, with displacement ellipsoids drawn at the 30% probability.

Poly[1-methyl-1-carboxymethyl-3-methylimidazolium [aqua-di-µ₃-chlorido-di-µ₂-chlorido-chloridodicadmate(II)]] top

Crystal data top

(C₆H₉N₂O₂)[Cd₂Cl₅(H₂O)]	Z = 2
M_r = 561.24	F(000) = 532
Triclinic, P1	D_x = 2.411 Mg m⁻³
Hall symbol: -P 1	Mo Kα radiation, λ = 0.71073 Å
a = 7.580 (2) Å	Cell parameters from 5396 reflections
b = 10.339 (3) Å	θ = 2.5–27.8°
c = 10.371 (3) Å	µ = 3.61 mm⁻¹
α = 74.593 (15)°	T = 296 K
β = 81.568 (17)°	Block, colourless
γ = 83.781 (16)°	0.56 × 0.20 × 0.10 mm
V = 773.0 (4) Å³

Data collection top

Bruker SMART CCD area-detector diffractometer	3446 independent reflections
Radiation source: fine-focus sealed tube	3191 reflections with I > 2σ(I)
Graphite monochromator	R_int = 0.022
ω scans	θ_max = 27.8°, θ_min = 2.5°
Absorption correction: multi-scan (SADABS; Sheldrick, 1996)	h = −9→9
T_min = 0.424, T_max = 0.697	k = −13→13
9462 measured reflections	l = −13→13

Refinement top

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) = 0.056	H-atom parameters constrained
S = 1.01	w = 1/[σ²(F_o²) + (0.033P)² + 0.3014P] where P = (F_o² + 2F_c²)/3
3446 reflections	(Δ/σ)_max = 0.002
163 parameters	Δρ_max = 0.52 e Å⁻³
0 restraints	Δρ_min = −0.90 e Å⁻³

Crystal data top

(C₆H₉N₂O₂)[Cd₂Cl₅(H₂O)]	γ = 83.781 (16)°
M_r = 561.24	V = 773.0 (4) Å³
Triclinic, P1	Z = 2
a = 7.580 (2) Å	Mo Kα radiation
b = 10.339 (3) Å	µ = 3.61 mm⁻¹
c = 10.371 (3) Å	T = 296 K
α = 74.593 (15)°	0.56 × 0.20 × 0.10 mm
β = 81.568 (17)°

Data collection top

Bruker SMART CCD area-detector diffractometer	3446 independent reflections
Absorption correction: multi-scan (SADABS; Sheldrick, 1996)	3191 reflections with I > 2σ(I)
T_min = 0.424, T_max = 0.697	R_int = 0.022
9462 measured reflections

Refinement top

R[F² > 2σ(F²)] = 0.021	0 restraints
wR(F²) = 0.056	H-atom parameters constrained
S = 1.01	Δρ_max = 0.52 e Å⁻³
3446 reflections	Δρ_min = −0.90 e Å⁻³
163 parameters

Special details top

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 > 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.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	U_iso*/U_eq
Cd1	−0.65421 (2)	1.144477 (16)	0.049066 (16)	0.02828 (6)
Cd2	−0.84758 (2)	0.825988 (16)	−0.030118 (16)	0.02783 (6)
C1	−0.8088 (3)	1.0934 (2)	0.5265 (2)	0.0318 (5)
C2	−0.6479 (3)	1.1611 (2)	0.5415 (2)	0.0322 (5)
H2A	−0.6095	1.1199	0.6293	0.039*
H2B	−0.5503	1.1475	0.4736	0.039*
C3	−0.7179 (4)	1.3985 (2)	0.4081 (3)	0.0441 (6)
H3A	−0.7117	1.3816	0.3238	0.053*
C4	−0.7576 (4)	1.5190 (3)	0.4378 (3)	0.0440 (6)
H4A	−0.7835	1.6008	0.3774	0.053*
C5	−0.7114 (3)	1.3677 (2)	0.6260 (2)	0.0331 (5)
H5A	−0.7005	1.3272	0.7162	0.040*
C6	−0.7922 (5)	1.5991 (3)	0.6535 (3)	0.0551 (8)
H6A	−0.7777	1.5570	0.7460	0.083*
H6B	−0.9130	1.6369	0.6472	0.083*
H6C	−0.7115	1.6692	0.6188	0.083*
N1	−0.7525 (3)	1.49781 (19)	0.5738 (2)	0.0362 (5)
N2	−0.6886 (3)	1.30571 (17)	0.52722 (18)	0.0308 (4)
O1	−0.7649 (2)	0.97628 (16)	0.50150 (18)	0.0440 (5)
H1	−0.8520	0.9380	0.4935	0.053*
O1W	−0.6345 (3)	1.37162 (17)	−0.07118 (18)	0.0430 (4)
H1WA	−0.5308	1.3949	−0.0691	0.052*
H1WB	−0.7130	1.4161	−0.0313	0.052*
O2	−0.9607 (2)	1.14584 (16)	0.53634 (17)	0.0381 (4)
Cl1	−0.43258 (8)	1.17746 (6)	0.20317 (6)	0.03400 (13)
Cl2	−0.62407 (8)	0.87957 (5)	0.13734 (5)	0.02852 (11)
Cl3	−1.13417 (7)	0.89355 (5)	0.12270 (5)	0.02748 (11)
Cl4	−1.06544 (8)	0.81267 (6)	−0.19757 (6)	0.03600 (13)
Cl5	−0.80425 (10)	0.58296 (6)	0.09300 (7)	0.04500 (16)

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
Cd1	0.02405 (10)	0.03030 (9)	0.03304 (10)	−0.00022 (6)	−0.00257 (7)	−0.01366 (7)
Cd2	0.02290 (10)	0.02877 (9)	0.03250 (10)	0.00080 (6)	−0.00173 (7)	−0.01092 (7)
C1	0.0441 (14)	0.0252 (10)	0.0267 (11)	0.0008 (9)	−0.0075 (10)	−0.0073 (8)
C2	0.0343 (13)	0.0279 (10)	0.0343 (12)	0.0020 (9)	−0.0016 (10)	−0.0109 (9)
C3	0.0650 (18)	0.0354 (12)	0.0289 (12)	−0.0021 (12)	−0.0034 (12)	−0.0048 (10)
C4	0.0580 (18)	0.0327 (12)	0.0378 (13)	−0.0015 (11)	−0.0099 (12)	−0.0013 (10)
C5	0.0410 (14)	0.0289 (10)	0.0299 (11)	−0.0022 (9)	−0.0038 (10)	−0.0087 (9)
C6	0.075 (2)	0.0373 (14)	0.0616 (18)	0.0083 (13)	−0.0160 (16)	−0.0276 (13)
N1	0.0445 (13)	0.0269 (9)	0.0393 (11)	0.0003 (8)	−0.0078 (9)	−0.0118 (8)
N2	0.0376 (11)	0.0258 (9)	0.0286 (9)	−0.0020 (7)	−0.0010 (8)	−0.0082 (7)
O1	0.0427 (11)	0.0308 (8)	0.0657 (13)	0.0035 (7)	−0.0139 (10)	−0.0231 (8)
O1W	0.0531 (12)	0.0322 (8)	0.0447 (10)	0.0042 (8)	−0.0075 (9)	−0.0140 (7)
O2	0.0369 (10)	0.0319 (8)	0.0479 (10)	0.0032 (7)	−0.0071 (8)	−0.0153 (7)
Cl1	0.0270 (3)	0.0497 (3)	0.0301 (3)	−0.0041 (2)	−0.0004 (2)	−0.0195 (2)
Cl2	0.0282 (3)	0.0285 (2)	0.0297 (3)	−0.00082 (19)	−0.0014 (2)	−0.0105 (2)
Cl3	0.0262 (3)	0.0310 (2)	0.0255 (2)	−0.00225 (19)	−0.0002 (2)	−0.00919 (19)
Cl4	0.0278 (3)	0.0518 (3)	0.0336 (3)	0.0035 (2)	−0.0023 (2)	−0.0231 (3)
Cl5	0.0624 (4)	0.0270 (3)	0.0432 (3)	−0.0011 (3)	−0.0051 (3)	−0.0063 (2)

Geometric parameters (Å, º) top

Cd1—O1W	2.3575 (18)	C3—N2	1.379 (3)
Cd1—Cl4ⁱ	2.5066 (9)	C3—H3A	0.9300
Cd1—Cl1	2.5873 (8)	C4—N1	1.374 (4)
Cd1—Cl2	2.6430 (9)	C4—H4A	0.9300
Cd1—Cl2ⁱⁱ	2.6822 (9)	C5—N2	1.328 (3)
Cd1—Cl3ⁱ	2.6922 (8)	C5—N1	1.331 (3)
Cd2—Cl5	2.5082 (9)	C5—H5A	0.9300
Cd2—Cl1ⁱⁱ	2.5753 (9)	C6—N1	1.479 (3)
Cd2—Cl4	2.6037 (9)	C6—H6A	0.9600
Cd2—Cl3	2.6398 (9)	C6—H6B	0.9600
Cd2—Cl2	2.7876 (8)	C6—H6C	0.9600
Cd2—Cl3ⁱ	2.7968 (10)	O1—H1	0.8303
C1—O2	1.221 (3)	O1W—H1WA	0.8511
C1—O1	1.303 (2)	O1W—H1WB	0.8405
C1—C2	1.517 (3)	Cl1—Cd2ⁱⁱ	2.5753 (9)
C2—N2	1.465 (3)	Cl2—Cd1ⁱⁱ	2.6822 (9)
C2—H2A	0.9700	Cl3—Cd1ⁱ	2.6922 (8)
C2—H2B	0.9700	Cl3—Cd2ⁱ	2.7968 (10)
C3—C4	1.353 (3)	Cl4—Cd1ⁱ	2.5066 (9)

O1W—Cd1—Cl4ⁱ	94.81 (5)	N2—C2—H2B	109.3
O1W—Cd1—Cl1	89.02 (5)	C1—C2—H2B	109.3
Cl4ⁱ—Cd1—Cl1	96.61 (3)	H2A—C2—H2B	107.9
O1W—Cd1—Cl2	166.91 (5)	C4—C3—N2	106.7 (2)
Cl4ⁱ—Cd1—Cl2	97.76 (3)	C4—C3—H3A	126.7
Cl1—Cd1—Cl2	93.17 (3)	N2—C3—H3A	126.7
O1W—Cd1—Cl2ⁱⁱ	79.77 (5)	C3—C4—N1	107.2 (2)
Cl4ⁱ—Cd1—Cl2ⁱⁱ	172.27 (2)	C3—C4—H4A	126.4
Cl1—Cd1—Cl2ⁱⁱ	88.85 (3)	N1—C4—H4A	126.4
Cl2—Cd1—Cl2ⁱⁱ	87.37 (3)	N2—C5—N1	108.3 (2)
O1W—Cd1—Cl3ⁱ	90.75 (5)	N2—C5—H5A	125.8
Cl4ⁱ—Cd1—Cl3ⁱ	87.22 (3)	N1—C5—H5A	125.8
Cl1—Cd1—Cl3ⁱ	176.167 (17)	N1—C6—H6A	109.5
Cl2—Cd1—Cl3ⁱ	86.20 (2)	N1—C6—H6B	109.5
Cl2ⁱⁱ—Cd1—Cl3ⁱ	87.34 (3)	H6A—C6—H6B	109.5
Cl5—Cd2—Cl1ⁱⁱ	95.21 (3)	N1—C6—H6C	109.5
Cl5—Cd2—Cl4	101.03 (3)	H6A—C6—H6C	109.5
Cl1ⁱⁱ—Cd2—Cl4	93.72 (3)	H6B—C6—H6C	109.5
Cl5—Cd2—Cl3	98.51 (3)	C5—N1—C4	108.8 (2)
Cl1ⁱⁱ—Cd2—Cl3	166.00 (2)	C5—N1—C6	124.2 (2)
Cl4—Cd2—Cl3	86.37 (3)	C4—N1—C6	127.0 (2)
Cl5—Cd2—Cl2	86.97 (3)	C5—N2—C3	109.01 (19)
Cl1ⁱⁱ—Cd2—Cl2	86.83 (3)	C5—N2—C2	126.23 (19)
Cl4—Cd2—Cl2	171.891 (18)	C3—N2—C2	124.70 (19)
Cl3—Cd2—Cl2	91.15 (3)	C1—O1—H1	113.3
Cl5—Cd2—Cl3ⁱ	168.10 (2)	Cd1—O1W—H1WA	108.9
Cl1ⁱⁱ—Cd2—Cl3ⁱ	87.15 (3)	Cd1—O1W—H1WB	106.3
Cl4—Cd2—Cl3ⁱ	90.43 (3)	H1WA—O1W—H1WB	110.4
Cl3—Cd2—Cl3ⁱ	78.85 (3)	Cd2ⁱⁱ—Cl1—Cd1	95.48 (3)
Cl2—Cd2—Cl3ⁱ	81.51 (2)	Cd1—Cl2—Cd1ⁱⁱ	92.63 (3)
O2—C1—O1	125.2 (2)	Cd1—Cl2—Cd2	96.80 (2)
O2—C1—C2	122.34 (19)	Cd1ⁱⁱ—Cl2—Cd2	88.60 (3)
O1—C1—C2	112.4 (2)	Cd2—Cl3—Cd1ⁱ	90.45 (3)
N2—C2—C1	111.75 (18)	Cd2—Cl3—Cd2ⁱ	101.15 (3)
N2—C2—H2A	109.3	Cd1ⁱ—Cl3—Cd2ⁱ	95.46 (2)
C1—C2—H2A	109.3	Cd1ⁱ—Cl4—Cd2	95.57 (3)

O2—C1—C2—N2	−17.3 (3)	Cl2ⁱⁱ—Cd1—Cl2—Cd2	−88.90 (3)
O1—C1—C2—N2	162.16 (18)	Cl3ⁱ—Cd1—Cl2—Cd2	−1.392 (15)
N2—C3—C4—N1	−0.2 (3)	Cl5—Cd2—Cl2—Cd1	−175.66 (2)
N2—C5—N1—C4	0.5 (3)	Cl1ⁱⁱ—Cd2—Cl2—Cd1	88.94 (3)
N2—C5—N1—C6	178.5 (2)	Cl3—Cd2—Cl2—Cd1	−77.20 (3)
C3—C4—N1—C5	−0.2 (4)	Cl3ⁱ—Cd2—Cl2—Cd1	1.352 (14)
C3—C4—N1—C6	−178.0 (2)	Cl5—Cd2—Cl2—Cd1ⁱⁱ	91.85 (3)
N1—C5—N2—C3	−0.7 (3)	Cl1ⁱⁱ—Cd2—Cl2—Cd1ⁱⁱ	−3.542 (16)
N1—C5—N2—C2	−177.8 (2)	Cl3—Cd2—Cl2—Cd1ⁱⁱ	−169.681 (17)
C4—C3—N2—C5	0.6 (3)	Cl3ⁱ—Cd2—Cl2—Cd1ⁱⁱ	−91.13 (3)
C4—C3—N2—C2	177.7 (2)	Cl5—Cd2—Cl3—Cd1ⁱ	−96.13 (3)
C1—C2—N2—C5	106.3 (3)	Cl1ⁱⁱ—Cd2—Cl3—Cd1ⁱ	95.29 (7)
C1—C2—N2—C3	−70.3 (3)	Cl4—Cd2—Cl3—Cd1ⁱ	4.490 (17)
O1W—Cd1—Cl1—Cd2ⁱⁱ	−75.96 (5)	Cl2—Cd2—Cl3—Cd1ⁱ	176.764 (15)
Cl4ⁱ—Cd1—Cl1—Cd2ⁱⁱ	−170.68 (2)	Cl3ⁱ—Cd2—Cl3—Cd1ⁱ	95.65 (3)
Cl2—Cd1—Cl1—Cd2ⁱⁱ	91.13 (3)	Cl5—Cd2—Cl3—Cd2ⁱ	168.22 (2)
Cl2ⁱⁱ—Cd1—Cl1—Cd2ⁱⁱ	3.828 (18)	Cl1ⁱⁱ—Cd2—Cl3—Cd2ⁱ	−0.36 (8)
O1W—Cd1—Cl2—Cd1ⁱⁱ	10.7 (2)	Cl4—Cd2—Cl3—Cd2ⁱ	−91.16 (3)
Cl4ⁱ—Cd1—Cl2—Cd1ⁱⁱ	174.183 (18)	Cl2—Cd2—Cl3—Cd2ⁱ	81.11 (3)
Cl1—Cd1—Cl2—Cd1ⁱⁱ	−88.70 (3)	Cl3ⁱ—Cd2—Cl3—Cd2ⁱ	0.0
Cl2ⁱⁱ—Cd1—Cl2—Cd1ⁱⁱ	0.0	Cl5—Cd2—Cl4—Cd1ⁱ	93.13 (3)
Cl3ⁱ—Cd1—Cl2—Cd1ⁱⁱ	87.51 (3)	Cl1ⁱⁱ—Cd2—Cl4—Cd1ⁱ	−170.82 (2)
O1W—Cd1—Cl2—Cd2	−78.2 (2)	Cl3—Cd2—Cl4—Cd1ⁱ	−4.846 (18)
Cl4ⁱ—Cd1—Cl2—Cd2	85.28 (3)	Cl3ⁱ—Cd2—Cl4—Cd1ⁱ	−83.64 (3)
Cl1—Cd1—Cl2—Cd2	−177.604 (17)

Symmetry codes: (i) −x−2, −y+2, −z; (ii) −x−1, −y+2, −z.

Hydrogen-bond geometry (Å, º) top

D—H···A	D—H	H···A	D···A	D—H···A
O1—H1···O2ⁱⁱⁱ	0.83	1.84	2.673 (3)	176
O1W—H1WA···Cl5ⁱⁱ	0.85	2.54	3.375 (2)	165
O1W—H1WB···Cl5^iv	0.84	2.40	3.171 (2)	152

Symmetry codes: (ii) −x−1, −y+2, −z; (iii) −x−2, −y+2, −z+1; (iv) x, y+1, z.

Experimental details

Crystal data
Chemical formula	(C₆H₉N₂O₂)[Cd₂Cl₅(H₂O)]
M_r	561.24
Crystal system, space group	Triclinic, P1
Temperature (K)	296
a, b, c (Å)	7.580 (2), 10.339 (3), 10.371 (3)
α, β, γ (°)	74.593 (15), 81.568 (17), 83.781 (16)
V (Å³)	773.0 (4)
Z	2
Radiation type	Mo Kα
µ (mm⁻¹)	3.61
Crystal size (mm)	0.56 × 0.20 × 0.10

Data collection
Diffractometer	Bruker SMART CCD area-detector
Absorption correction	Multi-scan (SADABS; Sheldrick, 1996)
T_min, T_max	0.424, 0.697
No. of measured, independent and observed [I > 2σ(I)] reflections	9462, 3446, 3191
R_int	0.022
(sin θ/λ)_max (Å⁻¹)	0.656

Refinement
R[F² > 2σ(F²)], wR(F²), S	0.021, 0.056, 1.01
No. of reflections	3446
No. of parameters	163
H-atom treatment	H-atom parameters constrained
Δρ_max, Δρ_min (e Å⁻³)	0.52, −0.90

Computer programs: SMART (Bruker, 2004), SAINT (Bruker, 2004), SAINT, SHELXS97 (Sheldrick, 1997), SHELXL97 (Sheldrick, 1997), SHELXTL (Bruker, 2002), SHELXL97.