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In the title compound, [Cd(CH5N3S)2(H2O)2](C4H3O4)2·2H2O, the CdII ion lies on a centre of symmetry and is coordinated by two pairs of N and S atoms from two symmetry-related thio­semicarbazide ligands and two O atoms from two water mol­ecules in a distorted octa­hedral geometry. In the crystal structure, the components are effectively linked together by electrostatic inter­actions and hydrogen bonds of the O—H...O, N—H...O and N—H...S types into a three-dimensional network.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536805040808/ci6728sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536805040808/ci6728Isup2.hkl
Contains datablock I

CCDC reference: 296717

Key indicators

  • Single-crystal X-ray study
  • T = 297 K
  • Mean [sigma](C-C) = 0.004 Å
  • R factor = 0.042
  • wR factor = 0.098
  • Data-to-parameter ratio = 15.5

checkCIF/PLATON results

No syntax errors found



Alert level C PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ? PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical . ? PLAT141_ALERT_4_C su on a - Axis Small or Missing (x 100000) ..... 10 Ang. PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........ 10
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 4 ALERT level C = Check and explain 0 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 0 ALERT type 3 Indicator that the structure quality may be low 2 ALERT type 4 Improvement, methodology, query or suggestion

Comment top

The assembly of complexes on the basis of adding building units and connecting them is the most efficient means for the construction of highly organized structures. This is achieved due to the advancement of crystallography and synthetic chemistry (Abrahams et al., 1999; Bowmaker et al., 1998). Being the most efficient means for construction of highly organized structures and rational design of functional materials, transition-metal-directed self-assembly has emerged as a new and major motif-forming mechanism in supramolecular architecture. The study of self-assembly processes and properties of supramolecular systems and/or molecular aggregates in natural and non-natural systems (organic and inorganic systems) has attracted much interest (Lawrence et al., 1995; Yaghi et al., 1998). Meanwhile, there is considerable current interest in crystal engineering based on the use of either coordinative bonds (Blake et al., 1999) or weaker intermolecular interactions. In the latter methodology, the hydrogen bond can influence the metal coordination geometry and adjust the structure of relative compounds because of the relative strength, directionality, flexibility and dynamic character of the bond (Allen et al., 1999; Russell et al., 1997). As part of our studies investigating the effective synthesis and the properties of complexes containing thiosemicarbazides, we report here the crystal structure of the title compound, (I), which is isomorphous to [Zn(CH5N3S)2(H2O)2]·2C4H3O4·2H2O (Li et al., 2005).

The asymmetric unit of (I) contains one-half of a [Cd(CH5N3S)2(H2O)2]2+ cation, the other half being inversion-related by (−x, −y, 1 − z), a maleate anion and a water molecule (Fig. 1). The CdII atom lies on a center of symmetry and is six-coordinated by two N, two S and two O atoms. Each of the two pairs of coordinated S and N atoms belongs to one of the two symmetry-related thiosemicarbazide ligands, in which the ligands serve as N,S-chelates, while the two coordinated O atoms belong to the symmetry-related water molecules. The CdN2S2O2 group forms a slightly distorted octahedral configuration. The linear O1W—Cd1—O1Wi group [symmetry code: (i) −x, −y, 1 − z] is almost perpendicular to the equatorial N1/S1/N1i/S1i plane, as evidenced by the angles subtended at atom Cd1 (Table 1). The coordination bond lengths (Cd—O, Cd—N and Cd—S) are normal (Allen et al., 1987), whereas the C1—N2 and C1—S2 bond distances in the thiosemicarbazide ligands are intermediate between the corresponding single- and double-bond lengths. These C—N and C—S bonds suggest, to some extent, the electronic delocalization effect on the chelate ligand upon complex formation.

The structure differs from that of related compounds (Zhang, Li, Chen et al., 2000; Zhang, Li, Nishiura et al., 2000; Burrows et al., 2000) in that the maleate group in (I) is not coordinated to the CdII atom but acts as an independent counter-ion, with mutual electrostatic interaction in the structure. This situation was also observed in our previous studies on the structures of trans-diaquabis(thiosemicarbazido-k2N,S)nickel(II) dimaleate dihydrate (Li, Usman, Razak, Fun et al., 2003), bis(thiosemicarbazido-k3N,S) nickel(II)–succinate–succinic acid (1/1/1) (Li, Usman, Razak, Rahman et al., 2003) and bis(thiosemicarbazide)zinc(II) bis(maleate) dihydrate (Li et al., 2005).

The thiosemicarbazide ligand is planar (r.m.s. deviation 0.017 Å) and the coordinated Cd1 atom is displaced from it by 0.242 (3) Å. The maleate anion is also planar (r.m.s. deviation 0.028 Å), with deviations of 0.046 (2) and 0.043 (2) Å in opposite directions for atoms O1 and O2, respectively.

The complex cation, the maleate anions and the uncoordinated water molecules are linked by O1W—H1W1···O2W, O2W—H2W2···O4 and N1—H1N1···O3 hydrogen bonds (Fig. 1), in which the maleate anions and the water molecules act as hydrogen-bond acceptors. In the crystal packing, the thiosemicarbazide ligands, maleate anions and water molecules serve as both hydrogen-bond donors and acceptors. The N1—H2N1···S1i, N2—H1N2···O1ii, N3—H1N3···O2ii and N3—H2N3···O1iii hydrogen bonds (see Table 2 for symmetry codes), together with the N1—H1N1···O3 hydrogen bond, link the complex cations and maleate anions into sheets parallel to the (102) plane (Fig. 2). The sheets are interconnected by N—H···O and O—H···O hydrogen bonds involving water molecules into a three-dimensional network.

Experimental top

Compound (I) was prepared by the self-assembly synthesis method. Cadmium chloride (0.367 g, 2 mmol), maleic acid (0.464 g, 4 mmol) and thiosemicarbazide (0.182 g, 2 mmol) were mixed together in a methanol/water (1:1 v/v) solution (50 ml) with stirring. The pH of the mixture was maintained at 4.8–5.0. The solution was then filtered and evaporated slowly at room temperature in air. Colourless single crystals of (I) suitable for X-ray analysis were obtained from the reaction mother solution by the solvent-evaporation method after 7 d.

Refinement top

Water H atoms were located in a difference map and were refined isotropically. All other H atoms were positioned geometrically and allowed to ride on their parent atoms, with O—H = 0.82 Å, N—H = 0.86 or 0.90 Å and C—H = 0.93 Å, and with Uiso(H) = 1.2–1.5Ueq(carrier). The highest peak in the difference map is 1.35 Å from H3C and the deepest hole is ?? Å from ??.

Computing details top

Data collection: SMART (Siemens, 1996); cell refinement: SAINT (Siemens, 1996); data reduction: SAINT; program(s) used to solve structure: SHELXTL (Sheldrick, 1997); program(s) used to refine structure: SHELXTL; molecular graphics: SHELXTL; software used to prepare material for publication: SHELXTL and PLATON (Spek, 2003).

Figures top
[Figure 1] Fig. 1. The components of (I), showing 80% probability displacement ellipsoids and the atom-numbering scheme. Hydrogen bonds are shown as dashed lines. Unlabelled atoms are related to labelled atoms by the symmetry operation (−x, −y, 1 − z).
[Figure 2] Fig. 2. The crystal packing of (I), viewed down the b axis. Hydrogen bonds are shown as dashed lines.
Bis(thiosemicarbazide)cadmium(II) bis(maleate) dihydrate top
Crystal data top
[Cd(CH5N3S)2(H2O)2](C4H3O4)2·2H2OF(000) = 604
Mr = 596.90Dx = 1.834 Mg m3
Monoclinic, P21/cMo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ybcCell parameters from 2471 reflections
a = 12.4444 (1) Åθ = 1.7–27.5°
b = 6.1239 (1) ŵ = 1.27 mm1
c = 14.9076 (3) ÅT = 297 K
β = 107.9569 (10)°Block, colourless
V = 1080.74 (3) Å30.40 × 0.24 × 0.22 mm
Z = 2
Data collection top
Siemens SMART CCD area-detector
diffractometer
2471 independent reflections
Radiation source: fine-focus sealed tube2121 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.095
Detector resolution: 8.33 pixels mm-1θmax = 27.5°, θmin = 1.7°
ω scansh = 816
Absorption correction: multi-scan
(SADABS; Sheldrick, 1996)
k = 77
Tmin = 0.700, Tmax = 0.756l = 1914
7169 measured reflections
Refinement top
Refinement on F2Secondary atom site location: difference Fourier map
Least-squares matrix: fullHydrogen site location: inferred from neighbouring sites
R[F2 > 2σ(F2)] = 0.042H atoms treated by a mixture of independent and constrained refinement
wR(F2) = 0.098 w = 1/[σ2(Fo2) + (0.0234P)2]
where P = (Fo2 + 2Fc2)/3
S = 1.02(Δ/σ)max = 0.001
2467 reflectionsΔρmax = 1.07 e Å3
159 parametersΔρmin = 2.68 e Å3
0 restraintsExtinction correction: SHELXTL, Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4
Primary atom site location: structure-invariant direct methodsExtinction coefficient: 0.0156 (16)
Crystal data top
[Cd(CH5N3S)2(H2O)2](C4H3O4)2·2H2OV = 1080.74 (3) Å3
Mr = 596.90Z = 2
Monoclinic, P21/cMo Kα radiation
a = 12.4444 (1) ŵ = 1.27 mm1
b = 6.1239 (1) ÅT = 297 K
c = 14.9076 (3) Å0.40 × 0.24 × 0.22 mm
β = 107.9569 (10)°
Data collection top
Siemens SMART CCD area-detector
diffractometer
2471 independent reflections
Absorption correction: multi-scan
(SADABS; Sheldrick, 1996)
2121 reflections with I > 2σ(I)
Tmin = 0.700, Tmax = 0.756Rint = 0.095
7169 measured reflections
Refinement top
R[F2 > 2σ(F2)] = 0.0420 restraints
wR(F2) = 0.098H atoms treated by a mixture of independent and constrained refinement
S = 1.02Δρmax = 1.07 e Å3
2467 reflectionsΔρmin = 2.68 e Å3
159 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
xyzUiso*/Ueq
Cd10.00000.00000.50000.01566 (14)
S10.09041 (6)0.32747 (10)0.59979 (5)0.0200 (2)
O10.60369 (19)0.7530 (4)0.70488 (17)0.0326 (6)
O20.51927 (19)0.4497 (4)0.63866 (17)0.0229 (5)
H1O20.46060.41520.59800.034*
O30.34931 (17)0.3541 (3)0.51436 (15)0.0204 (5)
O40.2110 (2)0.5226 (3)0.40642 (18)0.0249 (5)
N10.17525 (19)0.1442 (3)0.59001 (17)0.0158 (5)
H1N10.21670.17270.55140.019*
H2N10.16330.27170.61540.019*
N20.2376 (2)0.0058 (3)0.6628 (2)0.0167 (5)
H1N20.29720.05690.70360.020*
N30.2795 (2)0.3146 (4)0.74097 (18)0.0242 (6)
H1N30.33990.25400.77680.029*
H2N30.26510.44870.74990.029*
C10.2086 (2)0.2009 (4)0.67162 (19)0.0150 (6)
C20.5266 (2)0.6610 (5)0.6444 (2)0.0196 (6)
C30.4422 (2)0.8004 (4)0.5747 (2)0.0192 (6)
H30.45630.94960.58150.023*
C40.3507 (2)0.7468 (4)0.5051 (2)0.0175 (6)
H40.31160.86430.47050.021*
C50.3000 (3)0.5280 (4)0.4730 (2)0.0159 (6)
O1W0.05320 (19)0.1455 (4)0.36548 (15)0.0190 (4)
H1W10.079 (4)0.048 (7)0.341 (4)0.045 (13)*
H2W10.102 (3)0.233 (7)0.375 (3)0.037 (12)*
O2W0.13384 (19)0.1816 (3)0.28256 (16)0.0199 (5)
H1W20.076 (3)0.227 (6)0.248 (3)0.033 (11)*
H2W20.159 (3)0.281 (7)0.317 (3)0.042 (12)*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Cd10.0165 (2)0.01311 (18)0.01522 (19)0.00239 (9)0.00165 (13)0.00377 (9)
S10.0264 (4)0.0100 (3)0.0179 (4)0.0008 (3)0.0015 (3)0.0023 (2)
O10.0280 (13)0.0275 (11)0.0313 (14)0.0013 (9)0.0070 (11)0.0068 (10)
O20.0172 (12)0.0205 (9)0.0258 (12)0.0006 (9)0.0012 (9)0.0012 (9)
O30.0194 (11)0.0135 (9)0.0265 (11)0.0020 (8)0.0045 (9)0.0020 (8)
O40.0195 (12)0.0228 (11)0.0259 (13)0.0025 (8)0.0026 (10)0.0071 (8)
N10.0169 (12)0.0113 (10)0.0198 (12)0.0011 (9)0.0063 (10)0.0033 (9)
N20.0152 (14)0.0157 (12)0.0170 (13)0.0000 (8)0.0016 (10)0.0022 (8)
N30.0270 (15)0.0188 (12)0.0209 (13)0.0034 (10)0.0012 (11)0.0047 (10)
C10.0203 (15)0.0142 (12)0.0120 (13)0.0048 (10)0.0070 (11)0.0003 (10)
C20.0179 (15)0.0212 (14)0.0208 (15)0.0017 (11)0.0073 (12)0.0027 (12)
C30.0187 (15)0.0141 (12)0.0249 (16)0.0003 (10)0.0066 (12)0.0029 (11)
C40.0181 (15)0.0134 (12)0.0220 (15)0.0015 (11)0.0074 (12)0.0008 (11)
C50.0137 (15)0.0179 (13)0.0186 (15)0.0000 (10)0.0086 (12)0.0023 (10)
O1W0.0224 (12)0.0172 (10)0.0187 (11)0.0048 (9)0.0083 (9)0.0040 (8)
O2W0.0213 (12)0.0165 (10)0.0213 (11)0.0025 (9)0.0055 (9)0.0050 (9)
Geometric parameters (Å, º) top
Cd1—N12.352 (2)N2—C11.334 (3)
Cd1—N1i2.352 (2)N2—H1N20.86
Cd1—O1W2.464 (2)N3—C11.331 (3)
Cd1—O1Wi2.464 (2)N3—H1N30.86
Cd1—S12.5433 (7)N3—H2N30.86
Cd1—S1i2.5433 (7)C2—C31.496 (4)
S1—C11.715 (3)C3—C41.325 (4)
O1—C21.232 (4)C3—H30.93
O2—C21.298 (3)C4—C51.496 (4)
O2—H1O20.82C4—H40.93
O3—C51.287 (3)O1W—H1W10.81 (5)
O4—C51.239 (4)O1W—H2W10.79 (4)
N1—N21.407 (3)O2W—H1W20.80 (4)
N1—H1N10.90O2W—H2W20.80 (4)
N1—H2N10.90
N1—Cd1—N1i179.999 (1)C1—N2—H1N2118.5
N1—Cd1—O1W99.53 (8)N1—N2—H1N2118.5
N1i—Cd1—O1W80.47 (8)C1—N3—H1N3120.0
N1—Cd1—O1Wi80.47 (8)C1—N3—H2N3120.0
N1i—Cd1—O1Wi99.53 (8)H1N3—N3—H2N3120.0
O1W—Cd1—O1Wi180.0N3—C1—N2116.0 (3)
N1—Cd1—S178.30 (5)N3—C1—S1119.0 (2)
N1i—Cd1—S1101.70 (5)N2—C1—S1125.0 (2)
O1W—Cd1—S190.55 (6)O1—C2—O2121.8 (3)
O1Wi—Cd1—S189.45 (6)O1—C2—C3117.9 (3)
N1—Cd1—S1i101.70 (5)O2—C2—C3120.2 (3)
N1i—Cd1—S1i78.30 (5)C4—C3—C2130.7 (3)
O1W—Cd1—S1i89.45 (6)C4—C3—H3114.6
O1Wi—Cd1—S1i90.55 (6)C2—C3—H3114.6
S1—Cd1—S1i179.999 (1)C3—C4—C5130.5 (3)
C1—S1—Cd198.54 (9)C3—C4—H4114.8
C2—O2—H1O2109.5C5—C4—H4114.8
N2—N1—Cd1114.07 (16)O4—C5—O3122.6 (3)
N2—N1—H1N1108.7O4—C5—C4117.7 (3)
Cd1—N1—H1N1108.7O3—C5—C4119.7 (3)
N2—N1—H2N1108.7Cd1—O1W—H1W1110 (3)
Cd1—N1—H2N1108.7Cd1—O1W—H2W1119 (3)
H1N1—N1—H2N1107.6H1W1—O1W—H2W1101 (4)
C1—N2—N1123.1 (2)H1W2—O2W—H2W2105 (4)
N1—Cd1—S1—C16.61 (11)N1—N2—C1—N3176.3 (3)
N1i—Cd1—S1—C1173.39 (11)N1—N2—C1—S12.3 (4)
O1W—Cd1—S1—C1106.22 (11)Cd1—S1—C1—N3176.2 (2)
O1Wi—Cd1—S1—C173.78 (11)Cd1—S1—C1—N25.2 (3)
O1W—Cd1—N1—N297.65 (19)O1—C2—C3—C4177.9 (3)
O1Wi—Cd1—N1—N282.35 (19)O2—C2—C3—C43.8 (5)
S1—Cd1—N1—N29.07 (18)C2—C3—C4—C50.7 (6)
S1i—Cd1—N1—N2170.93 (18)C3—C4—C5—O4178.2 (3)
Cd1—N1—N2—C19.6 (4)C3—C4—C5—O32.0 (5)
Symmetry code: (i) x, y, z+1.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O2—H1O2···O30.821.602.415 (3)177
N1—H1N1···O30.902.203.020 (3)152
N1—H2N1···S1ii0.902.603.420 (2)152
N2—H1N2···O1iii0.861.952.772 (4)160
N3—H1N3···O2iii0.862.203.056 (4)171
N3—H2N3···O1iv0.862.403.009 (3)128
N3—H2N3···O2Wv0.862.333.068 (3)144
O1W—H1W1···O2W0.82 (5)1.89 (5)2.704 (3)178 (6)
O1W—H2W1···O4vi0.79 (4)1.98 (4)2.761 (3)172 (4)
O2W—H1W2···O1Wvii0.80 (4)2.09 (4)2.871 (3)166 (4)
O2W—H2W2···O40.80 (4)1.96 (4)2.757 (3)175 (4)
Symmetry codes: (ii) x, y+1, z; (iii) x+1, y1/2, z+3/2; (iv) x+1, y3/2, z+3/2; (v) x, y1/2, z+1/2; (vi) x, y1, z; (vii) x, y+1/2, z+1/2.

Experimental details

Crystal data
Chemical formula[Cd(CH5N3S)2(H2O)2](C4H3O4)2·2H2O
Mr596.90
Crystal system, space groupMonoclinic, P21/c
Temperature (K)297
a, b, c (Å)12.4444 (1), 6.1239 (1), 14.9076 (3)
β (°) 107.9569 (10)
V3)1080.74 (3)
Z2
Radiation typeMo Kα
µ (mm1)1.27
Crystal size (mm)0.40 × 0.24 × 0.22
Data collection
DiffractometerSiemens SMART CCD area-detector
diffractometer
Absorption correctionMulti-scan
(SADABS; Sheldrick, 1996)
Tmin, Tmax0.700, 0.756
No. of measured, independent and
observed [I > 2σ(I)] reflections
7169, 2471, 2121
Rint0.095
(sin θ/λ)max1)0.650
Refinement
R[F2 > 2σ(F2)], wR(F2), S 0.042, 0.098, 1.02
No. of reflections2467
No. of parameters159
H-atom treatmentH atoms treated by a mixture of independent and constrained refinement
Δρmax, Δρmin (e Å3)1.07, 2.68

Computer programs: SMART (Siemens, 1996), SAINT (Siemens, 1996), SAINT, SHELXTL (Sheldrick, 1997), SHELXTL and PLATON (Spek, 2003).

Selected geometric parameters (Å, º) top
Cd1—N12.352 (2)O4—C51.239 (4)
Cd1—O1W2.464 (2)N1—N21.407 (3)
Cd1—S12.5433 (7)N2—C11.334 (3)
S1—C11.715 (3)N3—C11.331 (3)
O1—C21.232 (4)C2—C31.496 (4)
O2—C21.298 (3)C3—C41.325 (4)
O3—C51.287 (3)C4—C51.496 (4)
N1—Cd1—N1i179.999 (1)O1W—Cd1—S190.55 (6)
N1—Cd1—O1W99.53 (8)N1—Cd1—S1i101.70 (5)
N1i—Cd1—O1W80.47 (8)O1W—Cd1—S1i89.45 (6)
O1W—Cd1—O1Wi180.0S1—Cd1—S1i179.999 (1)
N1—Cd1—S178.30 (5)
Symmetry code: (i) x, y, z+1.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O2—H1O2···O30.821.602.415 (3)177
N1—H1N1···O30.902.203.020 (3)152
N1—H2N1···S1ii0.902.603.420 (2)152
N2—H1N2···O1iii0.861.952.772 (4)160
N3—H1N3···O2iii0.862.203.056 (4)171
N3—H2N3···O1iv0.862.403.009 (3)128
N3—H2N3···O2Wv0.862.333.068 (3)144
O1W—H1W1···O2W0.82 (5)1.89 (5)2.704 (3)178 (6)
O1W—H2W1···O4vi0.79 (4)1.98 (4)2.761 (3)172 (4)
O2W—H1W2···O1Wvii0.80 (4)2.09 (4)2.871 (3)166 (4)
O2W—H2W2···O40.80 (4)1.96 (4)2.757 (3)175 (4)
Symmetry codes: (ii) x, y+1, z; (iii) x+1, y1/2, z+3/2; (iv) x+1, y3/2, z+3/2; (v) x, y1/2, z+1/2; (vi) x, y1, z; (vii) x, y+1/2, z+1/2.
 

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