Diaqua­bis­{1-[(1H-benzimidazol-2-yl)meth­yl]-1H-imidazole-κN3}dichlorido­cadmium hexa­hydrate

Xie, X.-N.; Lu, M.; Yuan, J.; Yang, H.-X.

doi:10.1107/S160053681202034X

metal-organic compounds

CRYSTALLOGRAPHIC
COMMUNICATIONS

ISSN: 2056-9890

Volume 68| Part 6| June 2012| Page m754

doi:10.1107/S160053681202034X

Open

access

Diaquabis{1-[(1H-benzimidazol-2-yl)methyl]-1H-imidazole-κN³}dichloridocadmium hexahydrate

Xin-Nian Xie,^a Meng Lu,^a Juan Yuan ^a and Huai-Xia Yang ^a ^*

^aPharmacy College, Henan University of Traditional Chinese Medicine, Zhengzhou 450008, People's Republic of China
^*Correspondence e-mail: 13623712409@139.com

(Received 2 May 2012; accepted 6 May 2012; online 12 May 2012)

In the title complex, [CdCl₂(C₁₁H₁₀N₄)₂(H₂O)₂]·6H₂O, the Cd^II atom is located on a twofold rotation axis and is coordinated by two N atoms from two 1-[(1H-benzimidazol-2-yl)methyl]-1H-imidazole ligands and two water O atoms in equatorial positions and by two Cl atoms in axial positions, leading to an elongated octahedral environment. The two coordinating and two of the lattice water molecules are also located on twofold rotation axes. In the crystal, complex molecules and solvent water molecules are linked through a complex intermolecular N—H⋯O, O—H⋯N, O—H⋯O and O—H⋯Cl hydrogen-bonding scheme into a three-dimensional network.

Related literature

For background information on Cd^II complexes constructed from N-heterocyclic ligands see: Jin et al. (2012 ); Liu et al. (2008 ).

Experimental

Crystal data

[CdCl₂(C₁₁H₁₀N₄)₂(H₂O)₂]·6H₂O
M_r = 723.89
Monoclinic, P 2/c
a = 8.3562 (17) Å
b = 10.236 (2) Å
c = 17.972 (4) Å
β = 98.80 (3)°
V = 1519.1 (5) Å³
Z = 2
Mo Kα radiation
μ = 0.95 mm⁻¹
T = 293 K
0.18 × 0.17 × 0.14 mm

Data collection

Rigaku Saturn diffractometer
Absorption correction: multi-scan (CrystalClear; Rigaku/MSC, 2004 ) T_min = 0.847, T_max = 0.878
18365 measured reflections
3632 independent reflections
3345 reflections with I > 2σ(I)
R_int = 0.044

Refinement

R[F² > 2σ(F²)] = 0.047
wR(F²) = 0.123
S = 1.00
3632 reflections
188 parameters
H-atom parameters constrained
Δρ_max = 0.66 e Å⁻³
Δρ_min = −0.63 e Å⁻³

Table 1
Selected bond lengths (Å)

Cd1—N1	2.289 (3)
Cd1—O2	2.349 (4)
Cd1—O1	2.362 (4)
Cd1—Cl1	2.6445 (13)

Table 2
Hydrogen-bond geometry (Å, °)

D—H⋯A	D—H	H⋯A	D⋯A	D—H⋯A
N3—H3A⋯O6	0.86	2.15	2.909 (4)	148
O2—H2W⋯O4	0.85	1.95	2.776 (3)	162
O4—H4W⋯N4	0.85	1.91	2.756 (4)	171
O4—H5W⋯O3	0.85	2.06	2.857 (4)	156
O3—H3W⋯Cl1ⁱ	0.85	2.41	3.234 (3)	165
O5—H6W⋯Cl1ⁱ	0.85	2.28	3.110 (3)	164
O1—H1W⋯O6ⁱⁱ	0.85	1.88	2.723 (4)	173
O6—H7W⋯O5ⁱⁱⁱ	0.85	1.98	2.799 (4)	162
O6—H8W⋯O4^iv	0.85	1.96	2.737 (4)	152
Symmetry codes: (i) $[-x+1, y, -z+{\script{1\over 2}}]$ ; (ii) -x+1, -y+1, -z+1; (iii) -x, -y+1, -z+1; (iv) $[x, -y, z+{\script{1\over 2}}]$ .

Data collection: CrystalClear (Rigaku/MSC, 2004); cell refinement: CrystalClear; data reduction: CrystalClear; 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: publCIF (Westrip, 2010 ).

Supporting information

Crystal structure: contains datablocks global, I. DOI: 10.1107/S160053681202034X/wm2627sup1.cif

Structure factors: contains datablock I. DOI: 10.1107/S160053681202034X/wm2627Isup2.hkl

checkCIF report

Comment top

A large number of Cd^II complexes constructed from N-heterocyclic ligands have been synthesized since the Cd^II ion is a useful building block or connecting node. Moreover, closed-shell d¹⁰—d¹⁰ Cd—Cd interactions can often give rise to supramolecular motifs and interesting properties (Jin et al., 2012; Liu et al., 2008). In order to further explore new such Cd-containing compounds and their structures, we selected 1-((1H-benzimidazol-1-yl)methyl)-1H-imidazole as a ligand to self-assembly with CdCl₂ and obtained the title complex, {[CdCl₂(C₁₁H₁₀N₄)₂(H₂O)₂](H₂O)₆}.

The Cd^II ion displays an elongated octahedral coordination environment defined by atoms N1, N1A from two monodentate 1-((1H-benzimidazol-1-yl)methyl)-1H-imidazole ligands and two O atoms (O1 and O2) from two water molecules in equatorial positions, and by two terminal Cl atoms (Cl1 and Cl1A) in axial positions (Fig. 1). The benzimidazole and the imidazole moieties are nearly orthogonal to each other, with a dihedral angle of 84.27 (17) °. N—H···O, O—H···N, O—H···O and O—H···Cl hydrogen bonds (Table 2) between benzimidazole groups and solvent water molecules, between solvent water molecules and benzimidazole N atoms, between coordinating water molecules and solvent water molecules, between solvent water molecules and Cl atoms and between solvent water molecules and solvent water molecules of adjacent molecules consolidate the crystal packing (Fig. 2).

Related literature top

For background information on Cd^II complexes constructed from N-heterocyclic ligands see: Jin et al. (2012); Liu et al. (2008).

Experimental top

A mixture of CdCl₂ (0.1 mmol), 1-((1H-benzimidazol-1-yl)methyl)-1H-imidazole (0.1 mmol) and water (10 ml) was placed in a 25 ml Teflon-lined stainless steel vessel and heated at 353 K for 72 h, then cooled to room temperature. Colourless crystals were obtained from the filtrate and dried in air.

Computing details top

Data collection: CrystalClear (Rigaku/MSC, 2004); cell refinement: CrystalClear (Rigaku/MSC, 2004); data reduction: CrystalClear (Rigaku/MSC, 2004); 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: publCIF (Westrip, 2010).

Figures top

	Fig. 1. View of the title complex showing labeling and 30% probability displacement ellipsolids. [Symmetry code A: -x + 1, y, -z + 1/2.]
	Fig. 2. Packing plot of the title complex with hydrogen bonds indicated by dashed lines.

Diaquabis{1-[(1H-benzimidazol-2-yl)methyl]-1H-imidazole- κN³}dichloridocadmium hexahydrate top

Crystal data top

[CdCl₂(C₁₁H₁₀N₄)₂(H₂O)₂]·6H₂O	F(000) = 740
M_r = 723.89	D_x = 1.583 Mg m⁻³
Monoclinic, P2/c	Mo Kα radiation, λ = 0.71073 Å
a = 8.3562 (17) Å	Cell parameters from 4042 reflections
b = 10.236 (2) Å	θ = 2.0–27.9°
c = 17.972 (4) Å	µ = 0.95 mm⁻¹
β = 98.80 (3)°	T = 293 K
V = 1519.1 (5) Å³	Prism, colorless
Z = 2	0.18 × 0.17 × 0.14 mm

Data collection top

Rigaku Saturn diffractometer	3632 independent reflections
Radiation source: fine-focus sealed tube	3345 reflections with I > 2σ(I)
Graphite monochromator	R_int = 0.044
Detector resolution: 28.5714 pixels mm^-1	θ_max = 27.9°, θ_min = 2.3°
ω scans	h = −10→11
Absorption correction: multi-scan (CrystalClear; Rigaku/MSC, 2004)	k = −13→12
T_min = 0.847, T_max = 0.878	l = −23→23
18365 measured reflections

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)] = 0.047	Hydrogen site location: inferred from neighbouring sites
wR(F²) = 0.123	H-atom parameters constrained
S = 1.00	w = 1/[σ²(F_o²) + (0.0656P)² + 1.0048P] where P = (F_o² + 2F_c²)/3
3632 reflections	(Δ/σ)_max < 0.001
188 parameters	Δρ_max = 0.66 e Å⁻³
0 restraints	Δρ_min = −0.63 e Å⁻³

Crystal data top

[CdCl₂(C₁₁H₁₀N₄)₂(H₂O)₂]·6H₂O	V = 1519.1 (5) Å³
M_r = 723.89	Z = 2
Monoclinic, P2/c	Mo Kα radiation
a = 8.3562 (17) Å	µ = 0.95 mm⁻¹
b = 10.236 (2) Å	T = 293 K
c = 17.972 (4) Å	0.18 × 0.17 × 0.14 mm
β = 98.80 (3)°

Data collection top

Rigaku Saturn diffractometer	3632 independent reflections
Absorption correction: multi-scan (CrystalClear; Rigaku/MSC, 2004)	3345 reflections with I > 2σ(I)
T_min = 0.847, T_max = 0.878	R_int = 0.044
18365 measured reflections

Refinement top

R[F² > 2σ(F²)] = 0.047	0 restraints
wR(F²) = 0.123	H-atom parameters constrained
S = 1.00	Δρ_max = 0.66 e Å⁻³
3632 reflections	Δρ_min = −0.63 e Å⁻³
188 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 > 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.

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

	x	y	z	U_iso*/U_eq
Cd1	0.5000	0.48165 (3)	0.2500	0.03867 (14)
Cl1	0.79282 (12)	0.51534 (10)	0.32722 (6)	0.0508 (2)
N1	0.4065 (3)	0.4475 (3)	0.36168 (15)	0.0386 (6)
N2	0.3973 (3)	0.3597 (3)	0.47262 (14)	0.0344 (6)
N3	0.3091 (4)	0.0802 (3)	0.58812 (15)	0.0411 (6)
H3A	0.3310	0.1032	0.6346	0.049*
N4	0.2998 (3)	0.0876 (3)	0.46398 (14)	0.0393 (6)
O1	0.5000	0.7124 (4)	0.2500	0.0972 (19)
H1W	0.5785	0.7648	0.2488	0.117*
O2	0.5000	0.2521 (4)	0.2500	0.0611 (11)
H2W	0.4388	0.1999	0.2694	0.073*
O3	0.0000	0.3013 (4)	0.2500	0.0536 (9)
H3W	0.0609	0.3445	0.2252	0.064*
O4	0.2544 (3)	0.1273 (2)	0.31049 (13)	0.0485 (6)
H4W	0.2700	0.1245	0.3583	0.058*
H5W	0.1619	0.1616	0.2969	0.058*
O5	0.0000	0.7111 (4)	0.2500	0.0699 (12)
H6W	0.0520	0.6677	0.2212	0.084*
O6	0.2530 (4)	0.1123 (3)	0.74290 (16)	0.0614 (8)
H7W	0.1698	0.1537	0.7519	0.074*
H8W	0.2717	0.0525	0.7759	0.074*
C1	0.4765 (4)	0.3664 (3)	0.41313 (18)	0.0380 (7)
H1	0.5698	0.3192	0.4089	0.046*
C2	0.2756 (4)	0.4962 (3)	0.3900 (2)	0.0401 (7)
H2	0.2025	0.5568	0.3658	0.048*
C3	0.2686 (4)	0.4432 (4)	0.45811 (19)	0.0417 (7)
H3	0.1915	0.4601	0.4891	0.050*
C4	0.4356 (4)	0.2751 (3)	0.53799 (18)	0.0419 (7)
H4A	0.4080	0.3195	0.5820	0.050*
H4B	0.5511	0.2581	0.5467	0.050*
C5	0.3464 (4)	0.1478 (3)	0.52811 (17)	0.0361 (7)
C6	0.2252 (4)	−0.0263 (3)	0.48364 (19)	0.0373 (7)
C7	0.1457 (5)	−0.1248 (3)	0.4376 (2)	0.0470 (8)
H7	0.1395	−0.1222	0.3855	0.056*
C8	0.0773 (5)	−0.2257 (4)	0.4728 (2)	0.0511 (9)
H8	0.0243	−0.2924	0.4437	0.061*
C9	0.0854 (5)	−0.2303 (4)	0.5508 (2)	0.0517 (9)
H9	0.0380	−0.3001	0.5724	0.062*
C10	0.1616 (5)	−0.1345 (4)	0.5965 (2)	0.0503 (9)
H10	0.1675	−0.1379	0.6486	0.060*
C11	0.2299 (4)	−0.0316 (3)	0.56101 (19)	0.0385 (7)

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
Cd1	0.0458 (2)	0.0382 (2)	0.0342 (2)	0.000	0.01327 (14)	0.000
Cl1	0.0476 (5)	0.0586 (6)	0.0476 (5)	−0.0031 (4)	0.0113 (4)	0.0018 (4)
N1	0.0438 (15)	0.0381 (15)	0.0355 (14)	−0.0018 (12)	0.0117 (12)	0.0001 (11)
N2	0.0388 (14)	0.0327 (14)	0.0328 (13)	−0.0046 (11)	0.0087 (11)	−0.0006 (10)
N3	0.0540 (17)	0.0415 (16)	0.0277 (12)	−0.0035 (13)	0.0059 (11)	0.0014 (11)
N4	0.0481 (16)	0.0393 (16)	0.0318 (13)	−0.0065 (12)	0.0099 (11)	−0.0001 (11)
O1	0.064 (3)	0.038 (2)	0.186 (6)	0.000	0.006 (3)	0.000
O2	0.081 (3)	0.0365 (19)	0.077 (3)	0.000	0.048 (2)	0.000
O3	0.058 (2)	0.051 (2)	0.054 (2)	0.000	0.0149 (18)	0.000
O4	0.0614 (16)	0.0493 (15)	0.0362 (12)	−0.0038 (12)	0.0122 (11)	0.0005 (11)
O5	0.069 (3)	0.052 (2)	0.098 (3)	0.000	0.039 (2)	0.000
O6	0.077 (2)	0.0509 (16)	0.0608 (17)	0.0045 (14)	0.0253 (15)	0.0083 (13)
C1	0.0393 (17)	0.0388 (17)	0.0383 (16)	0.0052 (13)	0.0131 (13)	0.0004 (13)
C2	0.0389 (18)	0.0393 (18)	0.0433 (19)	0.0060 (13)	0.0102 (14)	0.0026 (13)
C3	0.0403 (18)	0.0451 (19)	0.0435 (18)	0.0019 (14)	0.0181 (14)	−0.0022 (15)
C4	0.0484 (19)	0.0424 (18)	0.0337 (16)	−0.0060 (15)	0.0026 (14)	0.0012 (13)
C5	0.0410 (17)	0.0357 (17)	0.0324 (15)	0.0000 (13)	0.0086 (13)	0.0012 (13)
C6	0.0415 (17)	0.0351 (17)	0.0360 (16)	0.0015 (13)	0.0082 (13)	0.0045 (13)
C7	0.057 (2)	0.0396 (19)	0.0442 (19)	−0.0036 (16)	0.0091 (16)	−0.0046 (15)
C8	0.049 (2)	0.0362 (18)	0.066 (2)	−0.0021 (15)	0.0052 (18)	−0.0041 (17)
C9	0.050 (2)	0.0383 (19)	0.067 (2)	−0.0038 (16)	0.0099 (18)	0.0153 (17)
C10	0.059 (2)	0.046 (2)	0.0466 (19)	−0.0031 (17)	0.0098 (17)	0.0145 (16)
C11	0.0418 (18)	0.0367 (17)	0.0375 (17)	0.0007 (13)	0.0078 (14)	0.0051 (13)

Geometric parameters (Å, º) top

Cd1—N1	2.289 (3)	O5—H6W	0.8500
Cd1—N1ⁱ	2.289 (3)	O6—H7W	0.8499
Cd1—O2	2.349 (4)	O6—H8W	0.8500
Cd1—O1	2.362 (4)	C1—H1	0.9300
Cd1—Cl1	2.6445 (13)	C2—C3	1.349 (5)
Cd1—Cl1ⁱ	2.6445 (13)	C2—H2	0.9300
N1—C1	1.311 (4)	C3—H3	0.9300
N1—C2	1.369 (4)	C4—C5	1.498 (5)
N2—C1	1.343 (4)	C4—H4A	0.9700
N2—C3	1.367 (4)	C4—H4B	0.9700
N2—C4	1.455 (4)	C6—C11	1.386 (5)
N3—C5	1.357 (4)	C6—C7	1.405 (5)
N3—C11	1.373 (4)	C7—C8	1.380 (5)
N3—H3A	0.8600	C7—H7	0.9300
N4—C5	1.312 (4)	C8—C9	1.394 (6)
N4—C6	1.394 (4)	C8—H8	0.9300
O1—H1W	0.8500	C9—C10	1.372 (6)
O2—H2W	0.8501	C9—H9	0.9300
O3—H3W	0.8500	C10—C11	1.399 (5)
O4—H4W	0.8502	C10—H10	0.9300
O4—H5W	0.8499

N1—Cd1—N1ⁱ	162.42 (14)	C3—C2—H2	125.1
N1—Cd1—O2	81.21 (7)	N1—C2—H2	125.1
N1ⁱ—Cd1—O2	81.21 (7)	C2—C3—N2	106.4 (3)
N1—Cd1—O1	98.79 (7)	C2—C3—H3	126.8
N1ⁱ—Cd1—O1	98.79 (7)	N2—C3—H3	126.8
O2—Cd1—O1	180.000 (1)	N2—C4—C5	112.2 (3)
N1—Cd1—Cl1	88.40 (8)	N2—C4—H4A	109.2
N1ⁱ—Cd1—Cl1	93.88 (8)	C5—C4—H4A	109.2
O2—Cd1—Cl1	97.49 (2)	N2—C4—H4B	109.2
O1—Cd1—Cl1	82.51 (2)	C5—C4—H4B	109.2
N1—Cd1—Cl1ⁱ	93.88 (8)	H4A—C4—H4B	107.9
N1ⁱ—Cd1—Cl1ⁱ	88.40 (8)	N4—C5—N3	112.7 (3)
O2—Cd1—Cl1ⁱ	97.49 (2)	N4—C5—C4	126.0 (3)
O1—Cd1—Cl1ⁱ	82.51 (2)	N3—C5—C4	121.3 (3)
Cl1—Cd1—Cl1ⁱ	165.01 (5)	C11—C6—N4	110.0 (3)
C1—N1—C2	105.3 (3)	C11—C6—C7	120.1 (3)
C1—N1—Cd1	122.7 (2)	N4—C6—C7	129.9 (3)
C2—N1—Cd1	132.0 (2)	C8—C7—C6	117.3 (3)
C1—N2—C3	106.6 (3)	C8—C7—H7	121.3
C1—N2—C4	126.8 (3)	C6—C7—H7	121.3
C3—N2—C4	126.6 (3)	C7—C8—C9	121.8 (4)
C5—N3—C11	107.4 (3)	C7—C8—H8	119.1
C5—N3—H3A	126.3	C9—C8—H8	119.1
C11—N3—H3A	126.3	C10—C9—C8	121.7 (3)
C5—N4—C6	104.7 (3)	C10—C9—H9	119.2
Cd1—O1—H1W	129.1	C8—C9—H9	119.2
Cd1—O2—H2W	129.0	C9—C10—C11	116.7 (3)
H4W—O4—H5W	107.3	C9—C10—H10	121.7
H7W—O6—H8W	107.2	C11—C10—H10	121.7
N1—C1—N2	111.9 (3)	N3—C11—C6	105.2 (3)
N1—C1—H1	124.1	N3—C11—C10	132.4 (3)
N2—C1—H1	124.1	C6—C11—C10	122.4 (3)
C3—C2—N1	109.8 (3)

N1ⁱ—Cd1—N1—C1	48.6 (3)	C6—N4—C5—N3	0.8 (4)
O2—Cd1—N1—C1	48.6 (3)	C6—N4—C5—C4	179.0 (3)
O1—Cd1—N1—C1	−131.4 (3)	C11—N3—C5—N4	−1.0 (4)
Cl1—Cd1—N1—C1	−49.2 (3)	C11—N3—C5—C4	−179.4 (3)
Cl1ⁱ—Cd1—N1—C1	145.6 (3)	N2—C4—C5—N4	29.7 (5)
N1ⁱ—Cd1—N1—C2	−129.5 (3)	N2—C4—C5—N3	−152.2 (3)
O2—Cd1—N1—C2	−129.5 (3)	C5—N4—C6—C11	−0.3 (4)
O1—Cd1—N1—C2	50.5 (3)	C5—N4—C6—C7	176.5 (4)
Cl1—Cd1—N1—C2	132.7 (3)	C11—C6—C7—C8	−1.2 (5)
Cl1ⁱ—Cd1—N1—C2	−32.5 (3)	N4—C6—C7—C8	−177.8 (4)
C2—N1—C1—N2	0.4 (4)	C6—C7—C8—C9	0.2 (5)
Cd1—N1—C1—N2	−178.1 (2)	C7—C8—C9—C10	0.2 (6)
C3—N2—C1—N1	−0.5 (4)	C8—C9—C10—C11	0.3 (6)
C4—N2—C1—N1	176.6 (3)	C5—N3—C11—C6	0.8 (4)
C1—N1—C2—C3	−0.2 (4)	C5—N3—C11—C10	−178.5 (4)
Cd1—N1—C2—C3	178.1 (2)	N4—C6—C11—N3	−0.3 (4)
N1—C2—C3—N2	−0.1 (4)	C7—C6—C11—N3	−177.5 (3)
C1—N2—C3—C2	0.3 (4)	N4—C6—C11—C10	179.0 (3)
C4—N2—C3—C2	−176.7 (3)	C7—C6—C11—C10	1.8 (5)
C1—N2—C4—C5	−91.6 (4)	C9—C10—C11—N3	177.8 (4)
C3—N2—C4—C5	84.8 (4)	C9—C10—C11—C6	−1.4 (5)

Symmetry code: (i) −x+1, y, −z+1/2.

Hydrogen-bond geometry (Å, º) top

D—H···A	D—H	H···A	D···A	D—H···A
N3—H3A···O6	0.86	2.15	2.909 (4)	148
O2—H2W···O4	0.85	1.95	2.776 (3)	162
O4—H4W···N4	0.85	1.91	2.756 (4)	171
O4—H5W···O3	0.85	2.06	2.857 (4)	156
O3—H3W···Cl1ⁱ	0.85	2.41	3.234 (3)	165
O5—H6W···Cl1ⁱ	0.85	2.28	3.110 (3)	164
O1—H1W···O6ⁱⁱ	0.85	1.88	2.723 (4)	173
O6—H7W···O5ⁱⁱⁱ	0.85	1.98	2.799 (4)	162
O6—H8W···O4^iv	0.85	1.96	2.737 (4)	152

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

Experimental details

Crystal data
Chemical formula	[CdCl₂(C₁₁H₁₀N₄)₂(H₂O)₂]·6H₂O
M_r	723.89
Crystal system, space group	Monoclinic, P2/c
Temperature (K)	293
a, b, c (Å)	8.3562 (17), 10.236 (2), 17.972 (4)
β (°)	98.80 (3)
V (Å³)	1519.1 (5)
Z	2
Radiation type	Mo Kα
µ (mm⁻¹)	0.95
Crystal size (mm)	0.18 × 0.17 × 0.14

Data collection
Diffractometer	Rigaku Saturn diffractometer
Absorption correction	Multi-scan (CrystalClear; Rigaku/MSC, 2004)
T_min, T_max	0.847, 0.878
No. of measured, independent and observed [I > 2σ(I)] reflections	18365, 3632, 3345
R_int	0.044
(sin θ/λ)_max (Å⁻¹)	0.659

Refinement
R[F² > 2σ(F²)], wR(F²), S	0.047, 0.123, 1.00
No. of reflections	3632
No. of parameters	188
H-atom treatment	H-atom parameters constrained
Δρ_max, Δρ_min (e Å⁻³)	0.66, −0.63

Computer programs: CrystalClear (Rigaku/MSC, 2004), SHELXS97 (Sheldrick, 2008), SHELXL97 (Sheldrick, 2008), SHELXTL (Sheldrick, 2008), publCIF (Westrip, 2010).

Selected bond lengths (Å) top

Cd1—N1	2.289 (3)	Cd1—O1	2.362 (4)
Cd1—O2	2.349 (4)	Cd1—Cl1	2.6445 (13)

Hydrogen-bond geometry (Å, º) top

D—H···A	D—H	H···A	D···A	D—H···A
N3—H3A···O6	0.86	2.15	2.909 (4)	147.5
O2—H2W···O4	0.85	1.95	2.776 (3)	162.2
O4—H4W···N4	0.85	1.91	2.756 (4)	170.6
O4—H5W···O3	0.85	2.06	2.857 (4)	156.4
O3—H3W···Cl1ⁱ	0.85	2.41	3.234 (3)	164.6
O5—H6W···Cl1ⁱ	0.85	2.28	3.110 (3)	164.1
O1—H1W···O6ⁱⁱ	0.85	1.88	2.723 (4)	173.2
O6—H7W···O5ⁱⁱⁱ	0.85	1.98	2.799 (4)	161.9
O6—H8W···O4^iv	0.85	1.96	2.737 (4)	152.2

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

Acknowledgements

The study was supported by the Science and Technology Department of Henan Province (082102330003).

References

Jin, G.-H., Yang, Y., Zhou, X.-L. & Meng, X.-R. (2012). Z. Naturforsch. Teil B, 67, 29–35. CSD CrossRef CAS Google Scholar
Liu, H.-J., Tao, X.-T., Yang, J.-X., Yan, Y.-X., Ren, Y., Zhao, H.-P., Xin, Q., Yu, W.-T. & Jiang, M.-H. (2008). Cryst. Growth Des. 8, 259–264. Web of Science CSD CrossRef CAS Google Scholar
Rigaku/MSC (2004). CrystalClear. Rigaku/MSC Inc., The Woodlands, Texas, USA. Google Scholar
Sheldrick, G. M. (2008). Acta Cryst. A64, 112–122. Web of Science CrossRef CAS IUCr Journals Google Scholar
Westrip, S. P. (2010). J. Appl. Cryst. 43, 920–925. Web of Science CrossRef CAS IUCr Journals Google Scholar

This is an open-access article distributed under the terms of the Creative Commons Attribution (CC-BY) Licence, which permits unrestricted use, distribution, and reproduction in any medium, provided the original authors and source are cited.